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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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/akt3_2-ac218860/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3_2-ac218860/inputs/seq.fa: 2
curr_seq: _GAGUGAUCAUGGAAAUGUAUU_
curr_seq: _UACAUUUCCAUGAUCACUCCG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAGUGAUCAUGGAAAUGUAUU
chainId: B, chainSeq: UACAUUUCCAUGAUCACUCCG
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: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 640.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 640.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.944352 (E_RNA)
where:
Base-Base interactions energy: -8.471
where: short stacking energy: -8.471
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: 748.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.797 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -351.429347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.429347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.067218 (E_RNA)
where:
Base-Base interactions energy: -242.627
where: short stacking energy: -82.128
Base-Backbone interact. energy: -0.406
local terms energy: -116.598282
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -18.670
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -21.193
Dist. restrs. and SS energy: 7.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -308.030329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.030329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.169338 (E_RNA)
where:
Base-Base interactions energy: -208.692
where: short stacking energy: -79.188
Base-Backbone interact. energy: -0.910
local terms energy: -111.566842
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -17.467
Dist. restrs. and SS energy: 13.139 (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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -358.251330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.251330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.185696 (E_RNA)
where:
Base-Base interactions energy: -253.723
where: short stacking energy: -101.581
Base-Backbone interact. energy: -0.627
local terms energy: -116.891667
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -21.770
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -25.444
Dist. restrs. and SS energy: 10.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -337.358217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.358217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.300641 (E_RNA)
where:
Base-Base interactions energy: -237.707
where: short stacking energy: -90.544
Base-Backbone interact. energy: -0.174
local terms energy: -108.563450
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -20.336
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -309.237368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.237368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.824089 (E_RNA)
where:
Base-Base interactions energy: -220.090
where: short stacking energy: -84.076
Base-Backbone interact. energy: -0.202
local terms energy: -96.532269
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -22.942
Dist. restrs. and SS energy: 7.587 (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: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -280.739312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.739312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.677236 (E_RNA)
where:
Base-Base interactions energy: -212.786
where: short stacking energy: -63.803
Base-Backbone interact. energy: -0.448
local terms energy: -82.982333
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -16.352
Dist. restrs. and SS energy: 14.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -316.163437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.163437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.126947 (E_RNA)
where:
Base-Base interactions energy: -218.722
where: short stacking energy: -77.188
Base-Backbone interact. energy: -0.255
local terms energy: -107.701291
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -24.084
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -15.448
Dist. restrs. and SS energy: 8.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -275.376570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.595399 (E_RNA)
where:
Base-Base interactions energy: -216.989
where: short stacking energy: -78.741
Base-Backbone interact. energy: -0.175
local terms energy: -73.432129
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -13.308
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -7.626
tors. eta vs tors. theta energy: -17.257
Dist. restrs. and SS energy: 15.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -226.117370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.117370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.208062 (E_RNA)
where:
Base-Base interactions energy: -157.644
where: short stacking energy: -49.978
Base-Backbone interact. energy: 0.085
local terms energy: -92.612479
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -14.591
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -16.308
Dist. restrs. and SS energy: 18.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.964 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -278.821173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.821173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.701166 (E_RNA)
where:
Base-Base interactions energy: -198.496
where: short stacking energy: -74.539
Base-Backbone interact. energy: -0.432
local terms energy: -87.773141
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -18.678
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -397.192507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.258707 (E_RNA)
where:
Base-Base interactions energy: -285.700
where: short stacking energy: -104.063
Base-Backbone interact. energy: -0.908
local terms energy: -114.650323
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -24.806
Dist. restrs. and SS energy: 4.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -395.937249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.937249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.845637 (E_RNA)
where:
Base-Base interactions energy: -281.745
where: short stacking energy: -107.926
Base-Backbone interact. energy: -1.459
local terms energy: -122.072834
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -27.854
Dist. restrs. and SS energy: 8.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -319.532402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.532402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.118850 (E_RNA)
where:
Base-Base interactions energy: -226.104
where: short stacking energy: -87.609
Base-Backbone interact. energy: -1.704
local terms energy: -103.311036
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -9.057
tors. eta vs tors. theta energy: -20.372
Dist. restrs. and SS energy: 11.586 (S_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: 3
Temperature: 1.050000
Total energy: -339.896899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.896899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.055077 (E_RNA)
where:
Base-Base interactions energy: -242.533
where: short stacking energy: -78.979
Base-Backbone interact. energy: 0.761
local terms energy: -106.358763
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -20.437
Dist. restrs. and SS energy: 7.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -360.107407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.107407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.733783 (E_RNA)
where:
Base-Base interactions energy: -252.245
where: short stacking energy: -91.861
Base-Backbone interact. energy: -0.044
local terms energy: -114.116874
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -4.694
tors. eta vs tors. theta energy: -28.538
Dist. restrs. and SS energy: 5.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -378.765894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.524426 (E_RNA)
where:
Base-Base interactions energy: -278.338
where: short stacking energy: -103.443
Base-Backbone interact. energy: -0.170
local terms energy: -102.016942
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -19.755
flat angles C4'-P-C4' energy: -23.031
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -20.547
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -302.767075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.767075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.871900 (E_RNA)
where:
Base-Base interactions energy: -204.555
where: short stacking energy: -84.850
Base-Backbone interact. energy: -0.115
local terms energy: -112.201807
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -20.844
Dist. restrs. and SS energy: 14.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -271.714686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.714686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.974517 (E_RNA)
where:
Base-Base interactions energy: -181.580
where: short stacking energy: -64.357
Base-Backbone interact. energy: -1.019
local terms energy: -103.375008
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -14.270
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -13.930
Dist. restrs. and SS energy: 14.260 (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: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -298.972557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.972557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.298171 (E_RNA)
where:
Base-Base interactions energy: -216.324
where: short stacking energy: -75.681
Base-Backbone interact. energy: 1.198
local terms energy: -93.172262
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -12.590
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -14.499
tors. eta vs tors. theta energy: -20.465
Dist. restrs. and SS energy: 9.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -289.299622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.299622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.462019 (E_RNA)
where:
Base-Base interactions energy: -214.229
where: short stacking energy: -80.031
Base-Backbone interact. energy: -0.629
local terms energy: -89.603949
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -21.647
Dist. restrs. and SS energy: 15.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -453.591567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.591567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.103129 (E_RNA)
where:
Base-Base interactions energy: -317.955
where: short stacking energy: -114.441
Base-Backbone interact. energy: -0.371
local terms energy: -137.777738
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -30.017
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -418.584240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.584240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.158051 (E_RNA)
where:
Base-Base interactions energy: -301.470
where: short stacking energy: -97.642
Base-Backbone interact. energy: -0.701
local terms energy: -120.153137
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -22.247
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -423.725510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.725510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.437165 (E_RNA)
where:
Base-Base interactions energy: -303.861
where: short stacking energy: -99.387
Base-Backbone interact. energy: -0.431
local terms energy: -122.720194
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -17.913
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -23.622
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -309.847963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.847963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.810746 (E_RNA)
where:
Base-Base interactions energy: -220.475
where: short stacking energy: -83.357
Base-Backbone interact. energy: -1.551
local terms energy: -99.785120
where:
bonds (distance) C4'-P energy: -23.036
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -10.515
tors. eta vs tors. theta energy: -22.665
Dist. restrs. and SS energy: 11.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -408.306107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.306107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.656099 (E_RNA)
where:
Base-Base interactions energy: -291.965
where: short stacking energy: -106.394
Base-Backbone interact. energy: -0.746
local terms energy: -120.661210
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -375.415370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.415370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.646041 (E_RNA)
where:
Base-Base interactions energy: -274.414
where: short stacking energy: -100.340
Base-Backbone interact. energy: -0.140
local terms energy: -109.409239
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -16.094
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -26.239
Dist. restrs. and SS energy: 8.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -325.468022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.468022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.459123 (E_RNA)
where:
Base-Base interactions energy: -231.410
where: short stacking energy: -99.126
Base-Backbone interact. energy: -0.020
local terms energy: -107.217741
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -30.565
Dist. restrs. and SS energy: 11.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -332.532540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.532540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.903357 (E_RNA)
where:
Base-Base interactions energy: -248.546
where: short stacking energy: -92.336
Base-Backbone interact. energy: -0.871
local terms energy: -96.485701
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -25.472
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -22.174
Dist. restrs. and SS energy: 13.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -302.905797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.905797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.835679 (E_RNA)
where:
Base-Base interactions energy: -220.613
where: short stacking energy: -86.887
Base-Backbone interact. energy: -2.026
local terms energy: -101.259359
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -18.920
flat angles C4'-P-C4' energy: -20.223
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -26.653
Dist. restrs. and SS energy: 20.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -355.889483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.889483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.489201 (E_RNA)
where:
Base-Base interactions energy: -249.189
where: short stacking energy: -90.675
Base-Backbone interact. energy: -0.395
local terms energy: -115.905075
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -25.446
Dist. restrs. and SS energy: 9.600 (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: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -448.376900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.376900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.249935 (E_RNA)
where:
Base-Base interactions energy: -323.937
where: short stacking energy: -124.332
Base-Backbone interact. energy: -0.347
local terms energy: -125.966385
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -26.062
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -427.446151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.253588 (E_RNA)
where:
Base-Base interactions energy: -310.961
where: short stacking energy: -113.241
Base-Backbone interact. energy: -1.085
local terms energy: -121.207097
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -24.158
Dist. restrs. and SS energy: 5.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -381.645197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.645197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.094157 (E_RNA)
where:
Base-Base interactions energy: -266.729
where: short stacking energy: -90.088
Base-Backbone interact. energy: -1.009
local terms energy: -120.355642
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -23.311
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -409.646914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.646914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.500130 (E_RNA)
where:
Base-Base interactions energy: -300.315
where: short stacking energy: -105.410
Base-Backbone interact. energy: -0.415
local terms energy: -112.442567
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -19.249
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -25.230
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -345.502913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.727265 (E_RNA)
where:
Base-Base interactions energy: -247.270
where: short stacking energy: -87.098
Base-Backbone interact. energy: -0.009
local terms energy: -107.448290
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -22.633
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -19.016
Dist. restrs. and SS energy: 9.224 (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: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -355.717810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.157463 (E_RNA)
where:
Base-Base interactions energy: -255.788
where: short stacking energy: -95.280
Base-Backbone interact. energy: -0.434
local terms energy: -112.640559
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -22.441
flat angles P-C4'-P energy: -14.934
tors. eta vs tors. theta energy: -23.394
Dist. restrs. and SS energy: 12.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -358.536793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.536793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.120353 (E_RNA)
where:
Base-Base interactions energy: -242.670
where: short stacking energy: -90.920
Base-Backbone interact. energy: -1.012
local terms energy: -120.438141
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -22.114
flat angles P-C4'-P energy: -10.010
tors. eta vs tors. theta energy: -29.737
Dist. restrs. and SS energy: 5.584 (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: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -355.834472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.834472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.198482 (E_RNA)
where:
Base-Base interactions energy: -252.471
where: short stacking energy: -98.013
Base-Backbone interact. energy: 0.428
local terms energy: -120.237337
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -25.885
Dist. restrs. and SS energy: 16.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -309.151625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.375007 (E_RNA)
where:
Base-Base interactions energy: -223.870
where: short stacking energy: -79.923
Base-Backbone interact. energy: 1.198
local terms energy: -95.702484
where:
bonds (distance) C4'-P energy: -14.726
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -20.862
Dist. restrs. and SS energy: 9.223 (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: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -374.718859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.718859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.388389 (E_RNA)
where:
Base-Base interactions energy: -273.360
where: short stacking energy: -99.754
Base-Backbone interact. energy: -1.180
local terms energy: -107.847977
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -17.444
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -21.538
Dist. restrs. and SS energy: 7.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -450.140186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.140186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.233954 (E_RNA)
where:
Base-Base interactions energy: -326.195
where: short stacking energy: -121.732
Base-Backbone interact. energy: -0.466
local terms energy: -127.145415
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -27.734
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -440.081280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.210551 (E_RNA)
where:
Base-Base interactions energy: -321.435
where: short stacking energy: -109.284
Base-Backbone interact. energy: -0.148
local terms energy: -120.783789
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -26.108
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -388.958877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.958877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.928943 (E_RNA)
where:
Base-Base interactions energy: -289.032
where: short stacking energy: -95.083
Base-Backbone interact. energy: 0.411
local terms energy: -107.308230
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -29.291
flat angles C4'-P-C4' energy: -24.614
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -21.014
Dist. restrs. and SS energy: 6.970 (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: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -417.371382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.371382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.432038 (E_RNA)
where:
Base-Base interactions energy: -314.337
where: short stacking energy: -106.595
Base-Backbone interact. energy: 0.789
local terms energy: -110.901001
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -21.257
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -26.130
Dist. restrs. and SS energy: 4.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -446.633171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.359705 (E_RNA)
where:
Base-Base interactions energy: -319.686
where: short stacking energy: -122.018
Base-Backbone interact. energy: -0.040
local terms energy: -130.634239
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -32.499
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -351.257129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.257129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.118284 (E_RNA)
where:
Base-Base interactions energy: -255.695
where: short stacking energy: -84.018
Base-Backbone interact. energy: -0.504
local terms energy: -105.221833
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -22.136
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -360.915335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.915335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.034681 (E_RNA)
where:
Base-Base interactions energy: -260.276
where: short stacking energy: -92.417
Base-Backbone interact. energy: -0.119
local terms energy: -108.639585
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -18.711
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -21.276
Dist. restrs. and SS energy: 8.119 (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: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -374.672607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.150450 (E_RNA)
where:
Base-Base interactions energy: -279.928
where: short stacking energy: -107.874
Base-Backbone interact. energy: -0.366
local terms energy: -103.969432
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -16.031
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -28.633
Dist. restrs. and SS energy: 9.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -374.218951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.218951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.719799 (E_RNA)
where:
Base-Base interactions energy: -272.578
where: short stacking energy: -107.382
Base-Backbone interact. energy: -0.518
local terms energy: -114.623642
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -26.102
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -27.846
Dist. restrs. and SS energy: 13.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -309.673862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.089676 (E_RNA)
where:
Base-Base interactions energy: -222.574
where: short stacking energy: -80.701
Base-Backbone interact. energy: -0.229
local terms energy: -101.717800
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -23.136
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -19.190
Dist. restrs. and SS energy: 14.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -456.213352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.161354 (E_RNA)
where:
Base-Base interactions energy: -323.936
where: short stacking energy: -113.511
Base-Backbone interact. energy: -0.206
local terms energy: -134.408562
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -32.803
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -454.751784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.751784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.242075 (E_RNA)
where:
Base-Base interactions energy: -328.970
where: short stacking energy: -115.823
Base-Backbone interact. energy: -0.596
local terms energy: -127.246554
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -27.003
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -24.989
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -451.132298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.132298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.380202 (E_RNA)
where:
Base-Base interactions energy: -322.641
where: short stacking energy: -128.737
Base-Backbone interact. energy: 0.042
local terms energy: -133.780788
where:
bonds (distance) C4'-P energy: -24.121
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -31.470
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -442.613735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.613735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.133371 (E_RNA)
where:
Base-Base interactions energy: -328.226
where: short stacking energy: -118.334
Base-Backbone interact. energy: 0.186
local terms energy: -116.740758
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -16.201
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -32.488
Dist. restrs. and SS energy: 1.520 (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: 9
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -428.767447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.767447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.577140 (E_RNA)
where:
Base-Base interactions energy: -312.268
where: short stacking energy: -109.399
Base-Backbone interact. energy: -0.420
local terms energy: -119.889379
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -17.177
tors. eta vs tors. theta energy: -32.720
Dist. restrs. and SS energy: 3.810 (S_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: 7
Temperature: 1.150000
Total energy: -352.672771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.672771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.739247 (E_RNA)
where:
Base-Base interactions energy: -256.014
where: short stacking energy: -85.916
Base-Backbone interact. energy: 0.960
local terms energy: -104.748980
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -22.330
Dist. restrs. and SS energy: 6.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -354.293377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.293377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.805407 (E_RNA)
where:
Base-Base interactions energy: -248.933
where: short stacking energy: -96.652
Base-Backbone interact. energy: 2.101
local terms energy: -114.972594
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -19.956
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -28.089
Dist. restrs. and SS energy: 7.512 (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: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -408.709714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.709714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.902825 (E_RNA)
where:
Base-Base interactions energy: -295.473
where: short stacking energy: -102.468
Base-Backbone interact. energy: -1.869
local terms energy: -119.561051
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -28.323
Dist. restrs. and SS energy: 8.193 (S_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: 7
Temperature: 1.300000
Total energy: -426.445678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.445678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.079292 (E_RNA)
where:
Base-Base interactions energy: -316.969
where: short stacking energy: -123.952
Base-Backbone interact. energy: -0.743
local terms energy: -117.367356
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -25.829
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -31.785
Dist. restrs. and SS energy: 8.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -328.962580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.329844 (E_RNA)
where:
Base-Base interactions energy: -237.801
where: short stacking energy: -100.065
Base-Backbone interact. energy: -0.547
local terms energy: -105.035219
where:
bonds (distance) C4'-P energy: -13.462
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -30.687
Dist. restrs. and SS energy: 13.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -476.289658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.289658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.119667 (E_RNA)
where:
Base-Base interactions energy: -333.226
where: short stacking energy: -121.740
Base-Backbone interact. energy: -0.703
local terms energy: -144.190305
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -34.918
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: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -452.067312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.150980 (E_RNA)
where:
Base-Base interactions energy: -322.515
where: short stacking energy: -113.799
Base-Backbone interact. energy: -0.147
local terms energy: -130.489250
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -30.392
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -467.574088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.262586 (E_RNA)
where:
Base-Base interactions energy: -323.201
where: short stacking energy: -122.488
Base-Backbone interact. energy: -0.011
local terms energy: -152.051170
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -441.649035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.649035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.386113 (E_RNA)
where:
Base-Base interactions energy: -324.059
where: short stacking energy: -115.822
Base-Backbone interact. energy: -0.432
local terms energy: -120.500316
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -25.506
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -34.704
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -450.283916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.283916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.071875 (E_RNA)
where:
Base-Base interactions energy: -325.938
where: short stacking energy: -124.869
Base-Backbone interact. energy: -0.233
local terms energy: -126.901271
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -19.670
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -37.707
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -365.494497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.772956 (E_RNA)
where:
Base-Base interactions energy: -270.264
where: short stacking energy: -95.766
Base-Backbone interact. energy: -1.027
local terms energy: -104.481914
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -26.707
Dist. restrs. and SS energy: 10.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -418.877116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.877116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.452721 (E_RNA)
where:
Base-Base interactions energy: -297.017
where: short stacking energy: -117.208
Base-Backbone interact. energy: -0.092
local terms energy: -131.343123
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -15.867
tors. eta vs tors. theta energy: -36.541
Dist. restrs. and SS energy: 9.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -359.219823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.219823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.331227 (E_RNA)
where:
Base-Base interactions energy: -275.402
where: short stacking energy: -98.377
Base-Backbone interact. energy: -0.298
local terms energy: -89.285735
where:
bonds (distance) C4'-P energy: -16.986
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -19.048
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 5.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -456.350194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.350194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.428226 (E_RNA)
where:
Base-Base interactions energy: -324.265
where: short stacking energy: -126.407
Base-Backbone interact. energy: -0.320
local terms energy: -132.842837
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -37.961
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: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -404.106632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.483291 (E_RNA)
where:
Base-Base interactions energy: -285.143
where: short stacking energy: -114.639
Base-Backbone interact. energy: -0.170
local terms energy: -123.170508
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -33.087
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -484.854900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.854900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.952222 (E_RNA)
where:
Base-Base interactions energy: -343.020
where: short stacking energy: -123.691
Base-Backbone interact. energy: -0.785
local terms energy: -143.146745
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -36.195
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -480.140430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.140430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.740752 (E_RNA)
where:
Base-Base interactions energy: -352.357
where: short stacking energy: -137.914
Base-Backbone interact. energy: -1.107
local terms energy: -133.277368
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -42.941
Dist. restrs. and SS energy: 6.600 (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: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -452.613475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.905868 (E_RNA)
where:
Base-Base interactions energy: -330.173
where: short stacking energy: -127.500
Base-Backbone interact. energy: -0.102
local terms energy: -125.631222
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -33.314
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -475.454583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.454583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.564232 (E_RNA)
where:
Base-Base interactions energy: -339.356
where: short stacking energy: -129.578
Base-Backbone interact. energy: 0.016
local terms energy: -139.619815
where:
bonds (distance) C4'-P energy: -27.153
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -37.509
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -473.546806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.546806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.806784 (E_RNA)
where:
Base-Base interactions energy: -337.681
where: short stacking energy: -121.825
Base-Backbone interact. energy: 2.267
local terms energy: -140.392452
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -26.224
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -33.397
Dist. restrs. and SS energy: 2.260 (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: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -413.164121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.164121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.062549 (E_RNA)
where:
Base-Base interactions energy: -302.123
where: short stacking energy: -115.078
Base-Backbone interact. energy: -1.127
local terms energy: -119.812543
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -24.789
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -32.127
Dist. restrs. and SS energy: 9.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -378.408161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.408161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.898220 (E_RNA)
where:
Base-Base interactions energy: -269.298
where: short stacking energy: -96.490
Base-Backbone interact. energy: -1.213
local terms energy: -116.386839
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -22.092
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -29.938
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: 8, replica: 7
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -460.165935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.165935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.002330 (E_RNA)
where:
Base-Base interactions energy: -343.279
where: short stacking energy: -132.775
Base-Backbone interact. energy: -0.202
local terms energy: -119.521401
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -21.166
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -37.713
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -472.420440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.420440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.833507 (E_RNA)
where:
Base-Base interactions energy: -348.977
where: short stacking energy: -135.543
Base-Backbone interact. energy: -0.009
local terms energy: -123.846722
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -43.219
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -432.623605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.623605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.323371 (E_RNA)
where:
Base-Base interactions energy: -310.835
where: short stacking energy: -123.490
Base-Backbone interact. energy: -0.032
local terms energy: -125.089261
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -40.296
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -489.459917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.459917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.109022 (E_RNA)
where:
Base-Base interactions energy: -354.998
where: short stacking energy: -139.570
Base-Backbone interact. energy: -0.666
local terms energy: -141.488512
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -38.971
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -479.111270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.111270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.153887 (E_RNA)
where:
Base-Base interactions energy: -340.409
where: short stacking energy: -131.881
Base-Backbone interact. energy: 0.568
local terms energy: -145.313182
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -35.319
Dist. restrs. and SS energy: 6.043 (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: 9
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -484.363100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.363100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.745864 (E_RNA)
where:
Base-Base interactions energy: -342.594
where: short stacking energy: -131.502
Base-Backbone interact. energy: -0.674
local terms energy: -148.478560
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -27.421
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -36.774
Dist. restrs. and SS energy: 7.383 (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: 10
Temperature: 1.050000
Total energy: -436.102675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.102675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.259614 (E_RNA)
where:
Base-Base interactions energy: -312.169
where: short stacking energy: -119.705
Base-Backbone interact. energy: -0.585
local terms energy: -127.505576
where:
bonds (distance) C4'-P energy: -28.556
bonds (distance) P-C4' energy: -23.285
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -32.159
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -466.694151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.694151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.710723 (E_RNA)
where:
Base-Base interactions energy: -345.197
where: short stacking energy: -120.811
Base-Backbone interact. energy: -0.160
local terms energy: -122.503121
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -20.079
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -36.339
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -434.453898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.453898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.355545 (E_RNA)
where:
Base-Base interactions energy: -319.884
where: short stacking energy: -116.502
Base-Backbone interact. energy: -0.528
local terms energy: -120.943421
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -23.069
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -34.317
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -484.436134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.688535 (E_RNA)
where:
Base-Base interactions energy: -349.359
where: short stacking energy: -133.437
Base-Backbone interact. energy: -0.126
local terms energy: -135.204289
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -40.547
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -351.612982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.612982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.718419 (E_RNA)
where:
Base-Base interactions energy: -258.504
where: short stacking energy: -85.663
Base-Backbone interact. energy: -0.293
local terms energy: -102.921820
where:
bonds (distance) C4'-P energy: -19.456
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -18.141
Dist. restrs. and SS energy: 10.105 (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: 6
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -500.919182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.919182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.634740 (E_RNA)
where:
Base-Base interactions energy: -362.794
where: short stacking energy: -138.308
Base-Backbone interact. energy: -0.008
local terms energy: -138.831969
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -46.003
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: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -478.435541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.435541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.203526 (E_RNA)
where:
Base-Base interactions energy: -347.984
where: short stacking energy: -130.839
Base-Backbone interact. energy: -0.214
local terms energy: -132.004960
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -27.903
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -503.180881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.180881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.892341 (E_RNA)
where:
Base-Base interactions energy: -364.221
where: short stacking energy: -137.252
Base-Backbone interact. energy: -1.558
local terms energy: -142.163062
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 4.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -530.359617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.359617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.567094 (E_RNA)
where:
Base-Base interactions energy: -375.658
where: short stacking energy: -146.815
Base-Backbone interact. energy: -0.273
local terms energy: -154.635755
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -43.143
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: 4
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -463.528819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.142579 (E_RNA)
where:
Base-Base interactions energy: -328.800
where: short stacking energy: -122.248
Base-Backbone interact. energy: -0.309
local terms energy: -139.179885
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -33.761
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -475.910181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.910181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.651746 (E_RNA)
where:
Base-Base interactions energy: -348.987
where: short stacking energy: -132.042
Base-Backbone interact. energy: -0.183
local terms energy: -129.482623
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -39.967
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -432.076333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.076333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.550896 (E_RNA)
where:
Base-Base interactions energy: -309.637
where: short stacking energy: -116.033
Base-Backbone interact. energy: -0.628
local terms energy: -124.285123
where:
bonds (distance) C4'-P energy: -22.407
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -25.481
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -30.142
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -483.168459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.168459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.643960 (E_RNA)
where:
Base-Base interactions energy: -354.855
where: short stacking energy: -134.711
Base-Backbone interact. energy: -0.911
local terms energy: -127.878395
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -38.925
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -435.786976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.786976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.412854 (E_RNA)
where:
Base-Base interactions energy: -309.919
where: short stacking energy: -114.442
Base-Backbone interact. energy: -1.065
local terms energy: -131.428722
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -23.129
flat angles P-C4'-P energy: -15.565
tors. eta vs tors. theta energy: -35.052
Dist. restrs. and SS energy: 6.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -504.368299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.368299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.105317 (E_RNA)
where:
Base-Base interactions energy: -354.216
where: short stacking energy: -139.092
Base-Backbone interact. energy: -0.214
local terms energy: -151.223522
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -19.831
tors. eta vs tors. theta energy: -50.028
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -331.479436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.479436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.074524 (E_RNA)
where:
Base-Base interactions energy: -236.286
where: short stacking energy: -84.315
Base-Backbone interact. energy: 0.269
local terms energy: -102.590602
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -20.544
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -486.602881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.602881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.275658 (E_RNA)
where:
Base-Base interactions energy: -356.431
where: short stacking energy: -135.933
Base-Backbone interact. energy: -0.666
local terms energy: -131.177798
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -532.927487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.927487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.265346 (E_RNA)
where:
Base-Base interactions energy: -388.205
where: short stacking energy: -146.768
Base-Backbone interact. energy: -0.325
local terms energy: -144.735716
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -42.407
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: 5
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -496.031935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.121597 (E_RNA)
where:
Base-Base interactions energy: -359.261
where: short stacking energy: -129.595
Base-Backbone interact. energy: -1.474
local terms energy: -140.768222
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -25.942
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -39.141
Dist. restrs. and SS energy: 5.090 (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: 1
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -509.598761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.230513 (E_RNA)
where:
Base-Base interactions energy: -372.622
where: short stacking energy: -140.873
Base-Backbone interact. energy: -0.018
local terms energy: -141.590040
where:
bonds (distance) C4'-P energy: -30.921
bonds (distance) P-C4' energy: -32.837
flat angles C4'-P-C4' energy: -23.813
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -37.061
Dist. restrs. and SS energy: 4.632 (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: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -460.822331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.822331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.251649 (E_RNA)
where:
Base-Base interactions energy: -315.683
where: short stacking energy: -112.421
Base-Backbone interact. energy: -0.299
local terms energy: -145.269070
where:
bonds (distance) C4'-P energy: -30.288
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -30.999
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: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -499.317286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.583413 (E_RNA)
where:
Base-Base interactions energy: -366.467
where: short stacking energy: -141.176
Base-Backbone interact. energy: -0.297
local terms energy: -132.819694
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -41.979
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -433.239112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.239112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.764117 (E_RNA)
where:
Base-Base interactions energy: -309.473
where: short stacking energy: -123.236
Base-Backbone interact. energy: 2.699
local terms energy: -130.990596
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -22.680
flat angles P-C4'-P energy: -13.488
tors. eta vs tors. theta energy: -36.599
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: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -511.787449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.787449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.421138 (E_RNA)
where:
Base-Base interactions energy: -368.377
where: short stacking energy: -141.614
Base-Backbone interact. energy: -0.003
local terms energy: -144.041667
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -440.005681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.720929 (E_RNA)
where:
Base-Base interactions energy: -308.560
where: short stacking energy: -112.125
Base-Backbone interact. energy: -1.362
local terms energy: -135.798472
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -24.352
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -34.322
Dist. restrs. and SS energy: 5.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -501.051298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.724042 (E_RNA)
where:
Base-Base interactions energy: -364.809
where: short stacking energy: -137.515
Base-Backbone interact. energy: 1.133
local terms energy: -138.048240
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -46.368
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: 12
Temperature: 1.350000
Total energy: -369.661998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.661998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.856951 (E_RNA)
where:
Base-Base interactions energy: -269.718
where: short stacking energy: -93.251
Base-Backbone interact. energy: -0.969
local terms energy: -105.169056
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -16.880
flat angles C4'-P-C4' energy: -22.360
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -24.569
Dist. restrs. and SS energy: 6.195 (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: 9
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -538.261432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.261432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.719970 (E_RNA)
where:
Base-Base interactions energy: -384.294
where: short stacking energy: -150.103
Base-Backbone interact. energy: -0.656
local terms energy: -153.770623
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -31.785
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -45.905
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -504.780121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.389453 (E_RNA)
where:
Base-Base interactions energy: -360.128
where: short stacking energy: -142.322
Base-Backbone interact. energy: -1.265
local terms energy: -150.996108
where:
bonds (distance) C4'-P energy: -25.800
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -41.526
Dist. restrs. and SS energy: 7.609 (S_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: 13
Temperature: 1.000000
Total energy: -522.999344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.999344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.339198 (E_RNA)
where:
Base-Base interactions energy: -371.349
where: short stacking energy: -144.021
Base-Backbone interact. energy: -0.017
local terms energy: -154.973252
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -43.164
Dist. restrs. and SS energy: 3.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -512.005406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.005406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.183177 (E_RNA)
where:
Base-Base interactions energy: -363.689
where: short stacking energy: -132.447
Base-Backbone interact. energy: -0.685
local terms energy: -147.808899
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -40.349
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: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -450.292346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.292346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.019810 (E_RNA)
where:
Base-Base interactions energy: -334.226
where: short stacking energy: -130.128
Base-Backbone interact. energy: -0.134
local terms energy: -121.742277
where:
bonds (distance) C4'-P energy: -20.030
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -22.759
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -519.450010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.450010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.638844 (E_RNA)
where:
Base-Base interactions energy: -387.158
where: short stacking energy: -146.917
Base-Backbone interact. energy: -0.040
local terms energy: -133.453838
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -424.589350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.589350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.690701 (E_RNA)
where:
Base-Base interactions energy: -314.692
where: short stacking energy: -116.509
Base-Backbone interact. energy: 0.287
local terms energy: -115.285428
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -14.462
tors. eta vs tors. theta energy: -36.222
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -503.725484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.725484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.379152 (E_RNA)
where:
Base-Base interactions energy: -370.147
where: short stacking energy: -144.362
Base-Backbone interact. energy: -0.014
local terms energy: -135.325520
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -45.655
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -423.138015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.138015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.097506 (E_RNA)
where:
Base-Base interactions energy: -311.355
where: short stacking energy: -117.566
Base-Backbone interact. energy: -0.996
local terms energy: -118.746029
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -35.330
Dist. restrs. and SS energy: 7.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -372.287676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.287676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.660394 (E_RNA)
where:
Base-Base interactions energy: -272.538
where: short stacking energy: -104.806
Base-Backbone interact. energy: -0.589
local terms energy: -108.533868
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -27.008
Dist. restrs. and SS energy: 9.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -538.956435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.956435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.247124 (E_RNA)
where:
Base-Base interactions energy: -386.093
where: short stacking energy: -153.544
Base-Backbone interact. energy: -0.682
local terms energy: -152.472258
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -46.735
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -506.014709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.014709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.385294 (E_RNA)
where:
Base-Base interactions energy: -360.464
where: short stacking energy: -138.594
Base-Backbone interact. energy: -1.131
local terms energy: -149.346671
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -43.266
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -527.244312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.244312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.682232 (E_RNA)
where:
Base-Base interactions energy: -372.492
where: short stacking energy: -144.590
Base-Backbone interact. energy: -0.158
local terms energy: -157.032229
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -45.385
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -512.967940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.741682 (E_RNA)
where:
Base-Base interactions energy: -368.749
where: short stacking energy: -139.639
Base-Backbone interact. energy: -0.703
local terms energy: -144.289912
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -19.987
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -44.959
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: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -529.618485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.618485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.173355 (E_RNA)
where:
Base-Base interactions energy: -372.008
where: short stacking energy: -150.283
Base-Backbone interact. energy: -0.172
local terms energy: -158.496230
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -459.110250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.110250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.851869 (E_RNA)
where:
Base-Base interactions energy: -337.994
where: short stacking energy: -130.994
Base-Backbone interact. energy: -0.086
local terms energy: -123.771846
where:
bonds (distance) C4'-P energy: -19.678
bonds (distance) P-C4' energy: -22.351
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -38.617
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -512.103002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.103002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.475543 (E_RNA)
where:
Base-Base interactions energy: -371.727
where: short stacking energy: -146.555
Base-Backbone interact. energy: -0.005
local terms energy: -142.781413
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -46.066
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -434.778436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.778436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.002131 (E_RNA)
where:
Base-Base interactions energy: -319.216
where: short stacking energy: -122.025
Base-Backbone interact. energy: -0.199
local terms energy: -120.587044
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -21.152
flat angles C4'-P-C4' energy: -22.460
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 5.224 (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: 8
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -430.863780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.863780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.008866 (E_RNA)
where:
Base-Base interactions energy: -317.784
where: short stacking energy: -117.741
Base-Backbone interact. energy: -0.363
local terms energy: -120.013951
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -21.133
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: -32.946
Dist. restrs. and SS energy: 7.145 (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: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -376.089831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.089831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.505093 (E_RNA)
where:
Base-Base interactions energy: -271.394
where: short stacking energy: -99.129
Base-Backbone interact. energy: -0.895
local terms energy: -114.216111
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -29.216
Dist. restrs. and SS energy: 10.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -545.239644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.239644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.825504 (E_RNA)
where:
Base-Base interactions energy: -390.388
where: short stacking energy: -158.528
Base-Backbone interact. energy: -0.538
local terms energy: -154.925131
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -30.663
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -44.604
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -542.546863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.546863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.012387 (E_RNA)
where:
Base-Base interactions energy: -386.699
where: short stacking energy: -154.574
Base-Backbone interact. energy: -0.280
local terms energy: -156.032961
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -26.148
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -44.059
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -487.818007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.818007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.138068 (E_RNA)
where:
Base-Base interactions energy: -352.011
where: short stacking energy: -129.829
Base-Backbone interact. energy: -2.904
local terms energy: -144.971814
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -41.056
Dist. restrs. and SS energy: 11.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -538.180811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.180811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.454913 (E_RNA)
where:
Base-Base interactions energy: -382.845
where: short stacking energy: -151.446
Base-Backbone interact. energy: -0.002
local terms energy: -155.607950
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -44.062
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -514.053884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.172179 (E_RNA)
where:
Base-Base interactions energy: -371.560
where: short stacking energy: -141.987
Base-Backbone interact. energy: -0.999
local terms energy: -141.612491
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -40.907
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -513.176782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.937174 (E_RNA)
where:
Base-Base interactions energy: -366.389
where: short stacking energy: -145.235
Base-Backbone interact. energy: 0.153
local terms energy: -147.700646
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -46.480
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: 4
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -427.794318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.264944 (E_RNA)
where:
Base-Base interactions energy: -311.647
where: short stacking energy: -122.793
Base-Backbone interact. energy: -0.689
local terms energy: -121.928822
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -39.694
Dist. restrs. and SS energy: 6.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -428.380585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.380585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.947188 (E_RNA)
where:
Base-Base interactions energy: -308.232
where: short stacking energy: -118.831
Base-Backbone interact. energy: 2.086
local terms energy: -123.801280
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -20.933
flat angles P-C4'-P energy: -17.449
tors. eta vs tors. theta energy: -36.775
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -423.697879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.697879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.755738 (E_RNA)
where:
Base-Base interactions energy: -317.090
where: short stacking energy: -124.912
Base-Backbone interact. energy: -0.306
local terms energy: -115.969094
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -12.014
flat angles C4'-P-C4' energy: -23.405
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -34.204
Dist. restrs. and SS energy: 7.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -402.543090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.547183 (E_RNA)
where:
Base-Base interactions energy: -294.802
where: short stacking energy: -112.261
Base-Backbone interact. energy: -0.079
local terms energy: -114.666652
where:
bonds (distance) C4'-P energy: -21.306
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -31.893
Dist. restrs. and SS energy: 7.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -538.210573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.210573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.445707 (E_RNA)
where:
Base-Base interactions energy: -388.473
where: short stacking energy: -151.681
Base-Backbone interact. energy: -0.280
local terms energy: -149.693445
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -41.988
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: 16
Temperature: 0.950000
Total energy: -541.370622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.370622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.446277 (E_RNA)
where:
Base-Base interactions energy: -391.185
where: short stacking energy: -149.713
Base-Backbone interact. energy: -0.417
local terms energy: -149.844239
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -46.756
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -541.199335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.199335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.569286 (E_RNA)
where:
Base-Base interactions energy: -390.804
where: short stacking energy: -153.402
Base-Backbone interact. energy: -0.004
local terms energy: -150.792741
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 0.370 (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: 5
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -475.034247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.728724 (E_RNA)
where:
Base-Base interactions energy: -353.980
where: short stacking energy: -134.138
Base-Backbone interact. energy: -0.782
local terms energy: -128.299212
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -39.273
Dist. restrs. and SS energy: 5.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -533.693811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.693811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.144547 (E_RNA)
where:
Base-Base interactions energy: -388.401
where: short stacking energy: -151.131
Base-Backbone interact. energy: -0.170
local terms energy: -145.573564
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -44.249
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -506.692282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.262428 (E_RNA)
where:
Base-Base interactions energy: -368.800
where: short stacking energy: -147.307
Base-Backbone interact. energy: -1.037
local terms energy: -137.425827
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -41.534
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: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -443.003583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.003583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.751312 (E_RNA)
where:
Base-Base interactions energy: -314.611
where: short stacking energy: -123.097
Base-Backbone interact. energy: -1.585
local terms energy: -132.555076
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -24.367
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -34.471
Dist. restrs. and SS energy: 5.748 (S_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: 16
Temperature: 1.250000
Total energy: -443.976289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.976289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.768875 (E_RNA)
where:
Base-Base interactions energy: -326.882
where: short stacking energy: -122.543
Base-Backbone interact. energy: -0.227
local terms energy: -121.707427
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -23.269
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -33.211
Dist. restrs. and SS energy: 4.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -418.870400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.870400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.671469 (E_RNA)
where:
Base-Base interactions energy: -305.023
where: short stacking energy: -112.846
Base-Backbone interact. energy: 1.261
local terms energy: -122.910122
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -18.500
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -29.983
Dist. restrs. and SS energy: 7.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -397.283062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.346409 (E_RNA)
where:
Base-Base interactions energy: -285.902
where: short stacking energy: -99.521
Base-Backbone interact. energy: -0.346
local terms energy: -116.144999
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -13.078
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -29.848
Dist. restrs. and SS energy: 5.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -547.802968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.995985 (E_RNA)
where:
Base-Base interactions energy: -391.877
where: short stacking energy: -154.495
Base-Backbone interact. energy: -0.250
local terms energy: -155.868852
where:
bonds (distance) C4'-P energy: -31.678
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -29.503
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -556.820522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.820522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.981685 (E_RNA)
where:
Base-Base interactions energy: -395.030
where: short stacking energy: -153.856
Base-Backbone interact. energy: -0.019
local terms energy: -166.013694
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -523.326637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.426638 (E_RNA)
where:
Base-Base interactions energy: -369.507
where: short stacking energy: -137.677
Base-Backbone interact. energy: -0.303
local terms energy: -153.616371
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -527.268977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.268977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.517479 (E_RNA)
where:
Base-Base interactions energy: -385.399
where: short stacking energy: -149.663
Base-Backbone interact. energy: -0.366
local terms energy: -142.719199
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -459.445615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.445615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.882778 (E_RNA)
where:
Base-Base interactions energy: -321.524
where: short stacking energy: -118.611
Base-Backbone interact. energy: -0.591
local terms energy: -142.969107
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -38.336
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -497.156368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.156368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.026515 (E_RNA)
where:
Base-Base interactions energy: -361.182
where: short stacking energy: -138.703
Base-Backbone interact. energy: -1.314
local terms energy: -135.530627
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -41.489
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: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -493.001889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.001889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.277191 (E_RNA)
where:
Base-Base interactions energy: -363.535
where: short stacking energy: -140.352
Base-Backbone interact. energy: -0.246
local terms energy: -129.496913
where:
bonds (distance) C4'-P energy: -12.159
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -44.845
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: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -450.560433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.560433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.960060 (E_RNA)
where:
Base-Base interactions energy: -327.123
where: short stacking energy: -123.952
Base-Backbone interact. energy: 0.936
local terms energy: -128.773175
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -18.242
tors. eta vs tors. theta energy: -35.890
Dist. restrs. and SS energy: 4.400 (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: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -399.457386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.457386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.042800 (E_RNA)
where:
Base-Base interactions energy: -291.871
where: short stacking energy: -103.891
Base-Backbone interact. energy: 0.665
local terms energy: -111.836868
where:
bonds (distance) C4'-P energy: -16.933
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -25.506
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -30.172
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -398.639538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.639538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.547105 (E_RNA)
where:
Base-Base interactions energy: -288.679
where: short stacking energy: -99.497
Base-Backbone interact. energy: -0.777
local terms energy: -114.091454
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -28.713
Dist. restrs. and SS energy: 4.908 (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: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -572.756709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.900172 (E_RNA)
where:
Base-Base interactions energy: -401.458
where: short stacking energy: -161.848
Base-Backbone interact. energy: -0.003
local terms energy: -172.415960
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -27.233
tors. eta vs tors. theta energy: -49.896
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -539.269384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.269384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.941902 (E_RNA)
where:
Base-Base interactions energy: -386.373
where: short stacking energy: -149.518
Base-Backbone interact. energy: -0.233
local terms energy: -153.336349
where:
bonds (distance) C4'-P energy: -19.343
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -45.836
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: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -542.721774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.721774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.805217 (E_RNA)
where:
Base-Base interactions energy: -385.721
where: short stacking energy: -157.127
Base-Backbone interact. energy: -0.303
local terms energy: -159.507379
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -531.693641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.842686 (E_RNA)
where:
Base-Base interactions energy: -384.663
where: short stacking energy: -145.490
Base-Backbone interact. energy: -0.294
local terms energy: -146.885760
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -507.057659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.057659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.903145 (E_RNA)
where:
Base-Base interactions energy: -366.184
where: short stacking energy: -138.662
Base-Backbone interact. energy: -0.406
local terms energy: -141.313633
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -32.537
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -38.854
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -459.872833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.872833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.341862 (E_RNA)
where:
Base-Base interactions energy: -323.430
where: short stacking energy: -121.251
Base-Backbone interact. energy: -0.543
local terms energy: -143.793070
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -40.568
Dist. restrs. and SS energy: 6.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -511.606590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.606590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.760666 (E_RNA)
where:
Base-Base interactions energy: -369.193
where: short stacking energy: -140.307
Base-Backbone interact. energy: -0.315
local terms energy: -142.252046
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -42.286
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -434.349403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.349403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.125902 (E_RNA)
where:
Base-Base interactions energy: -314.932
where: short stacking energy: -115.326
Base-Backbone interact. energy: 0.306
local terms energy: -122.499072
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -26.147
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -424.241401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.241401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.907086 (E_RNA)
where:
Base-Base interactions energy: -298.596
where: short stacking energy: -116.477
Base-Backbone interact. energy: -0.150
local terms energy: -132.161271
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -24.947
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -35.900
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -406.530806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.530806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.599851 (E_RNA)
where:
Base-Base interactions energy: -310.770
where: short stacking energy: -126.285
Base-Backbone interact. energy: 1.580
local terms energy: -106.410261
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -18.099
flat angles P-C4'-P energy: -11.276
tors. eta vs tors. theta energy: -37.162
Dist. restrs. and SS energy: 9.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -565.380786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.380786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.457713 (E_RNA)
where:
Base-Base interactions energy: -397.991
where: short stacking energy: -157.719
Base-Backbone interact. energy: -0.088
local terms energy: -167.378670
where:
bonds (distance) C4'-P energy: -33.438
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -50.336
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -553.020816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.020816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.530720 (E_RNA)
where:
Base-Base interactions energy: -395.035
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.009
local terms energy: -158.486037
where:
bonds (distance) C4'-P energy: -29.490
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -527.380176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.380176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.732856 (E_RNA)
where:
Base-Base interactions energy: -381.637
where: short stacking energy: -143.059
Base-Backbone interact. energy: -0.237
local terms energy: -148.469807
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -524.339099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.365171 (E_RNA)
where:
Base-Base interactions energy: -386.721
where: short stacking energy: -143.966
Base-Backbone interact. energy: 0.776
local terms energy: -138.419553
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -42.917
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -528.638761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.638761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.779049 (E_RNA)
where:
Base-Base interactions energy: -382.787
where: short stacking energy: -147.385
Base-Backbone interact. energy: -0.002
local terms energy: -146.046000
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -42.974
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -510.749228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.749228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.278515 (E_RNA)
where:
Base-Base interactions energy: -369.069
where: short stacking energy: -139.719
Base-Backbone interact. energy: -0.031
local terms energy: -142.179056
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -43.891
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: 19
Temperature: 1.200000
Total energy: -443.662226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.662226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.850347 (E_RNA)
where:
Base-Base interactions energy: -334.118
where: short stacking energy: -127.881
Base-Backbone interact. energy: -0.739
local terms energy: -115.221066
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -19.711
flat angles C4'-P-C4' energy: -25.405
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -34.235
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -435.615649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.615649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.261391 (E_RNA)
where:
Base-Base interactions energy: -312.567
where: short stacking energy: -119.419
Base-Backbone interact. energy: -0.581
local terms energy: -126.112927
where:
bonds (distance) C4'-P energy: -19.691
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -34.068
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -450.139423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.139423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.888535 (E_RNA)
where:
Base-Base interactions energy: -320.622
where: short stacking energy: -119.120
Base-Backbone interact. energy: -0.163
local terms energy: -131.103966
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -36.608
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -390.678652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.678652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.262424 (E_RNA)
where:
Base-Base interactions energy: -276.926
where: short stacking energy: -108.704
Base-Backbone interact. energy: -0.705
local terms energy: -125.630734
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -23.916
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 12.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -553.360536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.360536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.360536 (E_RNA)
where:
Base-Base interactions energy: -402.578
where: short stacking energy: -154.220
Base-Backbone interact. energy: -0.157
local terms energy: -150.625898
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -26.030
tors. eta vs tors. theta energy: -46.302
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: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -557.510581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.510581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.689682 (E_RNA)
where:
Base-Base interactions energy: -394.727
where: short stacking energy: -153.676
Base-Backbone interact. energy: -0.001
local terms energy: -163.312480
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -31.697
flat angles P-C4'-P energy: -27.862
tors. eta vs tors. theta energy: -50.438
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -524.460098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.460098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.631692 (E_RNA)
where:
Base-Base interactions energy: -381.446
where: short stacking energy: -150.369
Base-Backbone interact. energy: -0.431
local terms energy: -142.754901
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -42.911
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: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -523.283209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.283209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.907170 (E_RNA)
where:
Base-Base interactions energy: -381.555
where: short stacking energy: -146.899
Base-Backbone interact. energy: -0.104
local terms energy: -142.248365
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -25.933
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -43.707
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -515.965225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.965225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.146463 (E_RNA)
where:
Base-Base interactions energy: -380.245
where: short stacking energy: -141.119
Base-Backbone interact. energy: -0.462
local terms energy: -135.439537
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -23.590
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -42.757
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -526.138571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.138571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.612846 (E_RNA)
where:
Base-Base interactions energy: -375.852
where: short stacking energy: -148.418
Base-Backbone interact. energy: -0.012
local terms energy: -150.749648
where:
bonds (distance) C4'-P energy: -29.348
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -49.029
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -445.979124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.979124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.121561 (E_RNA)
where:
Base-Base interactions energy: -325.520
where: short stacking energy: -117.096
Base-Backbone interact. energy: 2.548
local terms energy: -126.352690
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -34.787
Dist. restrs. and SS energy: 3.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -444.622755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.622755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.117812 (E_RNA)
where:
Base-Base interactions energy: -314.996
where: short stacking energy: -115.647
Base-Backbone interact. energy: -0.741
local terms energy: -138.985916
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -36.385
Dist. restrs. and SS energy: 7.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -421.000320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.557077 (E_RNA)
where:
Base-Base interactions energy: -304.110
where: short stacking energy: -113.118
Base-Backbone interact. energy: -1.011
local terms energy: -120.436019
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -36.547
Dist. restrs. and SS energy: 4.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -416.387871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.297571 (E_RNA)
where:
Base-Base interactions energy: -297.360
where: short stacking energy: -112.721
Base-Backbone interact. energy: -0.690
local terms energy: -122.247606
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -31.549
Dist. restrs. and SS energy: 3.910 (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: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -563.664636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.664636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.701810 (E_RNA)
where:
Base-Base interactions energy: -397.169
where: short stacking energy: -155.907
Base-Backbone interact. energy: -0.001
local terms energy: -166.627442
where:
bonds (distance) C4'-P energy: -30.305
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -28.573
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.037 (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: 7
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -525.485787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.485787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.693627 (E_RNA)
where:
Base-Base interactions energy: -377.685
where: short stacking energy: -148.981
Base-Backbone interact. energy: -0.329
local terms energy: -147.679021
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -43.043
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: 6
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -549.116492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.451022 (E_RNA)
where:
Base-Base interactions energy: -393.919
where: short stacking energy: -156.116
Base-Backbone interact. energy: -0.001
local terms energy: -155.967638
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -49.379
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -539.234175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.234175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.247063 (E_RNA)
where:
Base-Base interactions energy: -378.603
where: short stacking energy: -145.088
Base-Backbone interact. energy: -0.188
local terms energy: -160.455569
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -50.775
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -533.842726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.842726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.123038 (E_RNA)
where:
Base-Base interactions energy: -381.585
where: short stacking energy: -145.098
Base-Backbone interact. energy: -0.053
local terms energy: -152.485528
where:
bonds (distance) C4'-P energy: -24.356
bonds (distance) P-C4' energy: -31.917
flat angles C4'-P-C4' energy: -28.758
flat angles P-C4'-P energy: -21.261
tors. eta vs tors. theta energy: -46.193
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -533.075139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.075139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.615898 (E_RNA)
where:
Base-Base interactions energy: -376.712
where: short stacking energy: -148.645
Base-Backbone interact. energy: 0.544
local terms energy: -157.447585
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -49.518
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -450.489091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.489091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.456517 (E_RNA)
where:
Base-Base interactions energy: -330.220
where: short stacking energy: -132.076
Base-Backbone interact. energy: -0.271
local terms energy: -125.964670
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -40.922
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -462.456286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.456286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.951518 (E_RNA)
where:
Base-Base interactions energy: -336.548
where: short stacking energy: -129.081
Base-Backbone interact. energy: -0.701
local terms energy: -128.935542
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -14.375
tors. eta vs tors. theta energy: -35.461
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -418.142436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.142436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.017044 (E_RNA)
where:
Base-Base interactions energy: -306.282
where: short stacking energy: -113.505
Base-Backbone interact. energy: -0.613
local terms energy: -115.121871
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -21.743
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -38.060
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -436.165767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.165767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.114199 (E_RNA)
where:
Base-Base interactions energy: -308.263
where: short stacking energy: -111.499
Base-Backbone interact. energy: -0.150
local terms energy: -130.701371
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -36.838
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -561.376238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.376238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.610606 (E_RNA)
where:
Base-Base interactions energy: -403.383
where: short stacking energy: -161.801
Base-Backbone interact. energy: 0.394
local terms energy: -158.621500
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -33.724
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -532.508105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.508105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.967417 (E_RNA)
where:
Base-Base interactions energy: -390.448
where: short stacking energy: -151.731
Base-Backbone interact. energy: -1.302
local terms energy: -141.217998
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -43.985
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: 9
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -546.465987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.465987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.708003 (E_RNA)
where:
Base-Base interactions energy: -392.610
where: short stacking energy: -155.678
Base-Backbone interact. energy: -0.043
local terms energy: -154.065875
where:
bonds (distance) C4'-P energy: -22.036
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -541.357134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.357134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.519117 (E_RNA)
where:
Base-Base interactions energy: -388.909
where: short stacking energy: -155.228
Base-Backbone interact. energy: -0.002
local terms energy: -152.825495
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -46.526
Dist. restrs. and SS energy: 0.162 (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: 1
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -527.186853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.186853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.260369 (E_RNA)
where:
Base-Base interactions energy: -377.699
where: short stacking energy: -145.168
Base-Backbone interact. energy: -0.057
local terms energy: -149.504318
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -48.354
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: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -513.133219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.837575 (E_RNA)
where:
Base-Base interactions energy: -369.883
where: short stacking energy: -144.885
Base-Backbone interact. energy: -0.102
local terms energy: -143.852056
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -43.109
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -457.450258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.473754 (E_RNA)
where:
Base-Base interactions energy: -331.494
where: short stacking energy: -127.245
Base-Backbone interact. energy: -0.462
local terms energy: -130.518119
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -21.598
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -38.475
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -414.294536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.294536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.063637 (E_RNA)
where:
Base-Base interactions energy: -296.379
where: short stacking energy: -113.395
Base-Backbone interact. energy: 1.775
local terms energy: -126.459499
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -24.478
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -33.355
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -422.277618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.277618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.591458 (E_RNA)
where:
Base-Base interactions energy: -298.919
where: short stacking energy: -111.479
Base-Backbone interact. energy: -0.959
local terms energy: -128.714027
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -37.096
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: 10, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -405.379443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.014534 (E_RNA)
where:
Base-Base interactions energy: -299.041
where: short stacking energy: -110.126
Base-Backbone interact. energy: 0.738
local terms energy: -112.425014
where:
bonds (distance) C4'-P energy: -14.059
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -29.950
Dist. restrs. and SS energy: 4.635 (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: 10
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -570.253797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.471328 (E_RNA)
where:
Base-Base interactions energy: -402.066
where: short stacking energy: -157.056
Base-Backbone interact. energy: -0.001
local terms energy: -168.405051
where:
bonds (distance) C4'-P energy: -31.589
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -50.808
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: 9
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -551.571890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.571890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.794384 (E_RNA)
where:
Base-Base interactions energy: -398.072
where: short stacking energy: -156.895
Base-Backbone interact. energy: -0.023
local terms energy: -153.699204
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -530.749590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.104268 (E_RNA)
where:
Base-Base interactions energy: -384.379
where: short stacking energy: -148.708
Base-Backbone interact. energy: -0.413
local terms energy: -146.312732
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -20.986
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -40.464
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -540.819209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.819209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.152690 (E_RNA)
where:
Base-Base interactions energy: -379.058
where: short stacking energy: -146.738
Base-Backbone interact. energy: -0.004
local terms energy: -162.090841
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -19.670
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -527.119086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.119086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.419427 (E_RNA)
where:
Base-Base interactions energy: -382.900
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.101
local terms energy: -144.418111
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -45.463
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: 8
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -515.064610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.064610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.236941 (E_RNA)
where:
Base-Base interactions energy: -386.151
where: short stacking energy: -149.269
Base-Backbone interact. energy: -0.044
local terms energy: -131.735033
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -19.313
flat angles C4'-P-C4' energy: -26.218
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -43.612
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -447.031525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.031525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.719894 (E_RNA)
where:
Base-Base interactions energy: -331.593
where: short stacking energy: -126.343
Base-Backbone interact. energy: -0.403
local terms energy: -117.267274
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -39.098
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -412.120426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.418346 (E_RNA)
where:
Base-Base interactions energy: -293.473
where: short stacking energy: -114.883
Base-Backbone interact. energy: -0.670
local terms energy: -123.275107
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -32.611
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -410.264732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.264732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.438959 (E_RNA)
where:
Base-Base interactions energy: -299.043
where: short stacking energy: -109.873
Base-Backbone interact. energy: -1.027
local terms energy: -118.369135
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -22.699
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -31.638
Dist. restrs. and SS energy: 8.174 (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: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -417.673172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.136656 (E_RNA)
where:
Base-Base interactions energy: -301.677
where: short stacking energy: -108.852
Base-Backbone interact. energy: -0.777
local terms energy: -116.827811
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -22.683
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -31.382
Dist. restrs. and SS energy: 1.463 (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: 9
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -553.811910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.811910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.931402 (E_RNA)
where:
Base-Base interactions energy: -398.334
where: short stacking energy: -155.087
Base-Backbone interact. energy: -0.011
local terms energy: -155.586419
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -48.898
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: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -556.284852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.284852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.365426 (E_RNA)
where:
Base-Base interactions energy: -396.068
where: short stacking energy: -158.826
Base-Backbone interact. energy: -0.002
local terms energy: -160.295229
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -51.682
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: 1
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -547.238103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.238103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.242694 (E_RNA)
where:
Base-Base interactions energy: -387.207
where: short stacking energy: -149.543
Base-Backbone interact. energy: -0.001
local terms energy: -161.015260
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -33.964
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -48.711
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -520.013349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.173953 (E_RNA)
where:
Base-Base interactions energy: -374.678
where: short stacking energy: -142.392
Base-Backbone interact. energy: -0.768
local terms energy: -145.247431
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -26.798
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -38.794
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -522.309222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.706714 (E_RNA)
where:
Base-Base interactions energy: -382.493
where: short stacking energy: -146.202
Base-Backbone interact. energy: -0.301
local terms energy: -139.912600
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -41.719
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -514.778265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.778265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.882011 (E_RNA)
where:
Base-Base interactions energy: -379.737
where: short stacking energy: -147.234
Base-Backbone interact. energy: -0.126
local terms energy: -135.018342
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -24.634
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -44.000
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -418.932920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.932920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.211042 (E_RNA)
where:
Base-Base interactions energy: -301.320
where: short stacking energy: -118.477
Base-Backbone interact. energy: 0.157
local terms energy: -127.351276
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -20.541
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -33.189
Dist. restrs. and SS energy: 9.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -474.782823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.782823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.875909 (E_RNA)
where:
Base-Base interactions energy: -331.146
where: short stacking energy: -127.603
Base-Backbone interact. energy: 0.365
local terms energy: -146.491723
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -43.966
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -410.763377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.763377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.335873 (E_RNA)
where:
Base-Base interactions energy: -288.584
where: short stacking energy: -101.870
Base-Backbone interact. energy: -0.420
local terms energy: -123.331085
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -35.723
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -417.555661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.555661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.120947 (E_RNA)
where:
Base-Base interactions energy: -308.695
where: short stacking energy: -117.203
Base-Backbone interact. energy: 0.570
local terms energy: -116.996007
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -23.089
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -33.020
Dist. restrs. and SS energy: 7.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -560.969724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.969724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.079730 (E_RNA)
where:
Base-Base interactions energy: -402.898
where: short stacking energy: -155.449
Base-Backbone interact. energy: -0.239
local terms energy: -157.942106
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -47.070
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: 25
Temperature: 0.950000
Total energy: -565.187743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.187743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.346028 (E_RNA)
where:
Base-Base interactions energy: -399.322
where: short stacking energy: -159.746
Base-Backbone interact. energy: -0.001
local terms energy: -166.657875
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -28.013
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -551.735513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.926730 (E_RNA)
where:
Base-Base interactions energy: -393.822
where: short stacking energy: -156.694
Base-Backbone interact. energy: -0.003
local terms energy: -158.454523
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -45.953
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -537.953552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.953552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.154086 (E_RNA)
where:
Base-Base interactions energy: -383.194
where: short stacking energy: -150.369
Base-Backbone interact. energy: -0.078
local terms energy: -154.881986
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -52.078
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: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -508.014838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.014838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.113096 (E_RNA)
where:
Base-Base interactions energy: -364.486
where: short stacking energy: -143.392
Base-Backbone interact. energy: -0.018
local terms energy: -143.608449
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -509.057897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.057897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.528188 (E_RNA)
where:
Base-Base interactions energy: -369.244
where: short stacking energy: -146.908
Base-Backbone interact. energy: -0.393
local terms energy: -139.892030
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -42.400
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -413.636684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.636684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.367426 (E_RNA)
where:
Base-Base interactions energy: -291.442
where: short stacking energy: -106.824
Base-Backbone interact. energy: -0.610
local terms energy: -136.315467
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -33.540
Dist. restrs. and SS energy: 14.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -461.329997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.329997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.837573 (E_RNA)
where:
Base-Base interactions energy: -334.448
where: short stacking energy: -135.192
Base-Backbone interact. energy: -0.154
local terms energy: -131.235390
where:
bonds (distance) C4'-P energy: -16.439
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -40.671
Dist. restrs. and SS energy: 4.508 (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: 25
Temperature: 1.300000
Total energy: -475.820302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.820302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.281529 (E_RNA)
where:
Base-Base interactions energy: -354.611
where: short stacking energy: -130.424
Base-Backbone interact. energy: -1.731
local terms energy: -120.025751
where:
bonds (distance) C4'-P energy: -18.364
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -24.953
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -38.561
Dist. restrs. and SS energy: 0.461 (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: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -398.937338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.937338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.320159 (E_RNA)
where:
Base-Base interactions energy: -290.129
where: short stacking energy: -109.367
Base-Backbone interact. energy: 0.006
local terms energy: -114.197895
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -22.046
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -32.381
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -575.265830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.265830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.404773 (E_RNA)
where:
Base-Base interactions energy: -398.755
where: short stacking energy: -157.449
Base-Backbone interact. energy: -0.000
local terms energy: -177.093257
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -34.597
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -554.086547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.086547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.366742 (E_RNA)
where:
Base-Base interactions energy: -391.306
where: short stacking energy: -158.060
Base-Backbone interact. energy: -0.001
local terms energy: -164.729432
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -548.482903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.482903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.747473 (E_RNA)
where:
Base-Base interactions energy: -388.812
where: short stacking energy: -160.115
Base-Backbone interact. energy: -0.010
local terms energy: -160.002139
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -49.601
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -542.829689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.833801 (E_RNA)
where:
Base-Base interactions energy: -391.205
where: short stacking energy: -157.807
Base-Backbone interact. energy: -0.006
local terms energy: -153.159244
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -24.641
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -49.751
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -525.563154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.902590 (E_RNA)
where:
Base-Base interactions energy: -385.543
where: short stacking energy: -150.062
Base-Backbone interact. energy: 1.494
local terms energy: -141.854041
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -43.533
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: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -507.587042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.587042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.755762 (E_RNA)
where:
Base-Base interactions energy: -369.264
where: short stacking energy: -142.385
Base-Backbone interact. energy: -0.376
local terms energy: -138.116230
where:
bonds (distance) C4'-P energy: -21.499
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -44.074
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -446.067798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.067798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.153875 (E_RNA)
where:
Base-Base interactions energy: -322.522
where: short stacking energy: -120.100
Base-Backbone interact. energy: -0.069
local terms energy: -130.563471
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -13.219
tors. eta vs tors. theta energy: -34.823
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: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -404.159500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.159500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.362449 (E_RNA)
where:
Base-Base interactions energy: -287.738
where: short stacking energy: -109.242
Base-Backbone interact. energy: 0.022
local terms energy: -123.645920
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -30.165
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -441.885770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.885770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.499182 (E_RNA)
where:
Base-Base interactions energy: -321.613
where: short stacking energy: -118.072
Base-Backbone interact. energy: -0.717
local terms energy: -135.282315
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -37.949
Dist. restrs. and SS energy: 12.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -423.109618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.109618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.096221 (E_RNA)
where:
Base-Base interactions energy: -304.413
where: short stacking energy: -110.230
Base-Backbone interact. energy: 0.632
local terms energy: -120.314466
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -34.380
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: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -565.380743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.380743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.423923 (E_RNA)
where:
Base-Base interactions energy: -405.019
where: short stacking energy: -160.008
Base-Backbone interact. energy: -0.001
local terms energy: -160.403162
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -50.730
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: 9
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -553.969378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.969378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.076026 (E_RNA)
where:
Base-Base interactions energy: -402.622
where: short stacking energy: -160.973
Base-Backbone interact. energy: -0.001
local terms energy: -151.715435
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -27.395
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -546.916632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.916632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.497291 (E_RNA)
where:
Base-Base interactions energy: -394.296
where: short stacking energy: -154.651
Base-Backbone interact. energy: -0.002
local terms energy: -153.304428
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -553.075930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.075930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.311848 (E_RNA)
where:
Base-Base interactions energy: -391.459
where: short stacking energy: -154.170
Base-Backbone interact. energy: -0.242
local terms energy: -161.610354
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -48.031
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: 8
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -533.734848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.734848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.991404 (E_RNA)
where:
Base-Base interactions energy: -381.017
where: short stacking energy: -146.893
Base-Backbone interact. energy: -0.008
local terms energy: -153.127347
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -46.275
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -503.866233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.866233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.265612 (E_RNA)
where:
Base-Base interactions energy: -357.795
where: short stacking energy: -140.832
Base-Backbone interact. energy: -0.074
local terms energy: -146.396785
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -17.855
tors. eta vs tors. theta energy: -41.968
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -484.447342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.447342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.678329 (E_RNA)
where:
Base-Base interactions energy: -362.219
where: short stacking energy: -132.745
Base-Backbone interact. energy: 0.536
local terms energy: -122.994870
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -33.172
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -403.437937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.296823 (E_RNA)
where:
Base-Base interactions energy: -301.839
where: short stacking energy: -110.674
Base-Backbone interact. energy: -0.409
local terms energy: -115.049114
where:
bonds (distance) C4'-P energy: -14.760
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -16.499
tors. eta vs tors. theta energy: -35.779
Dist. restrs. and SS energy: 13.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -446.178758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.178758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.372265 (E_RNA)
where:
Base-Base interactions energy: -331.081
where: short stacking energy: -124.431
Base-Backbone interact. energy: 0.673
local terms energy: -121.018091
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -20.025
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -38.371
Dist. restrs. and SS energy: 4.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -427.607073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.285400 (E_RNA)
where:
Base-Base interactions energy: -306.035
where: short stacking energy: -113.644
Base-Backbone interact. energy: 4.334
local terms energy: -127.583853
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -30.964
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -577.312751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.312751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.376992 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -162.360
Base-Backbone interact. energy: -0.001
local terms energy: -168.968363
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -22.699
flat angles C4'-P-C4' energy: -35.187
flat angles P-C4'-P energy: -28.310
tors. eta vs tors. theta energy: -52.230
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -550.441702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.441702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.741474 (E_RNA)
where:
Base-Base interactions energy: -394.213
where: short stacking energy: -154.942
Base-Backbone interact. energy: -0.028
local terms energy: -156.501147
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -24.225
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -49.681
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -547.456497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.593543 (E_RNA)
where:
Base-Base interactions energy: -385.730
where: short stacking energy: -152.795
Base-Backbone interact. energy: -0.574
local terms energy: -161.288980
where:
bonds (distance) C4'-P energy: -31.010
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -44.771
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: 28
Temperature: 1.050000
Total energy: -545.900452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.900452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.160915 (E_RNA)
where:
Base-Base interactions energy: -395.431
where: short stacking energy: -155.319
Base-Backbone interact. energy: -0.005
local terms energy: -150.725069
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -48.452
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -542.215002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.215002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.376108 (E_RNA)
where:
Base-Base interactions energy: -390.109
where: short stacking energy: -153.856
Base-Backbone interact. energy: -0.002
local terms energy: -152.800047
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -495.587211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.587211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.948657 (E_RNA)
where:
Base-Base interactions energy: -367.125
where: short stacking energy: -135.357
Base-Backbone interact. energy: 1.801
local terms energy: -132.729227
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -37.791
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -496.937214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.937214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.092933 (E_RNA)
where:
Base-Base interactions energy: -363.352
where: short stacking energy: -134.380
Base-Backbone interact. energy: -0.578
local terms energy: -133.162962
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -41.521
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -400.778447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.778447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.101480 (E_RNA)
where:
Base-Base interactions energy: -286.715
where: short stacking energy: -111.264
Base-Backbone interact. energy: -0.130
local terms energy: -119.256014
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -27.904
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -32.115
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -468.991451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.646190 (E_RNA)
where:
Base-Base interactions energy: -334.659
where: short stacking energy: -126.130
Base-Backbone interact. energy: -1.038
local terms energy: -135.084346
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -39.173
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -435.383768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.383768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.046895 (E_RNA)
where:
Base-Base interactions energy: -317.314
where: short stacking energy: -122.456
Base-Backbone interact. energy: -0.112
local terms energy: -119.620861
where:
bonds (distance) C4'-P energy: -23.710
bonds (distance) P-C4' energy: -20.846
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -32.027
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: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -561.340649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.340649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.529611 (E_RNA)
where:
Base-Base interactions energy: -401.805
where: short stacking energy: -164.498
Base-Backbone interact. energy: -0.728
local terms energy: -158.997461
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -48.660
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: 10
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -555.641763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.641763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.919749 (E_RNA)
where:
Base-Base interactions energy: -399.395
where: short stacking energy: -157.273
Base-Backbone interact. energy: -0.001
local terms energy: -156.523853
where:
bonds (distance) C4'-P energy: -22.941
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -50.459
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -549.321967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.321967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.457121 (E_RNA)
where:
Base-Base interactions energy: -393.136
where: short stacking energy: -160.553
Base-Backbone interact. energy: -0.191
local terms energy: -156.129878
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -47.289
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: 6
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -544.400416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.400416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.675051 (E_RNA)
where:
Base-Base interactions energy: -383.165
where: short stacking energy: -155.755
Base-Backbone interact. energy: -0.001
local terms energy: -161.509111
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -31.027
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -47.555
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: 8
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -537.500795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.500795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.629557 (E_RNA)
where:
Base-Base interactions energy: -378.921
where: short stacking energy: -152.332
Base-Backbone interact. energy: -0.057
local terms energy: -158.651905
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -50.637
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -499.485987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.485987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.010396 (E_RNA)
where:
Base-Base interactions energy: -356.901
where: short stacking energy: -135.706
Base-Backbone interact. energy: -0.320
local terms energy: -142.790084
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -40.348
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -500.877675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.877675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.073892 (E_RNA)
where:
Base-Base interactions energy: -365.192
where: short stacking energy: -141.397
Base-Backbone interact. energy: -0.248
local terms energy: -139.957001
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -43.367
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -486.054048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.054048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.242749 (E_RNA)
where:
Base-Base interactions energy: -351.133
where: short stacking energy: -131.797
Base-Backbone interact. energy: -0.630
local terms energy: -135.479513
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -38.205
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: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -373.523442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.523442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.417793 (E_RNA)
where:
Base-Base interactions energy: -275.312
where: short stacking energy: -110.802
Base-Backbone interact. energy: -0.441
local terms energy: -109.664961
where:
bonds (distance) C4'-P energy: -21.855
bonds (distance) P-C4' energy: -21.655
flat angles C4'-P-C4' energy: -17.847
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -30.752
Dist. restrs. and SS energy: 11.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -427.459600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.459600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.427738 (E_RNA)
where:
Base-Base interactions energy: -305.113
where: short stacking energy: -118.277
Base-Backbone interact. energy: 0.848
local terms energy: -127.162411
where:
bonds (distance) C4'-P energy: -19.044
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -36.241
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: 10
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -557.461070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.461070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.731340 (E_RNA)
where:
Base-Base interactions energy: -395.369
where: short stacking energy: -154.514
Base-Backbone interact. energy: -0.001
local terms energy: -162.361667
where:
bonds (distance) C4'-P energy: -27.637
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -51.001
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -570.078917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.094525 (E_RNA)
where:
Base-Base interactions energy: -399.897
where: short stacking energy: -161.221
Base-Backbone interact. energy: -0.009
local terms energy: -170.188505
where:
bonds (distance) C4'-P energy: -33.720
bonds (distance) P-C4' energy: -33.031
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -50.585
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -549.637180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.637180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.854606 (E_RNA)
where:
Base-Base interactions energy: -395.254
where: short stacking energy: -161.509
Base-Backbone interact. energy: -0.086
local terms energy: -154.519697
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -50.841
Dist. restrs. and SS energy: 0.217 (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: 9
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -545.230187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.230187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.659948 (E_RNA)
where:
Base-Base interactions energy: -386.312
where: short stacking energy: -154.994
Base-Backbone interact. energy: -0.033
local terms energy: -159.315161
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -51.546
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -528.629100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.629100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.200056 (E_RNA)
where:
Base-Base interactions energy: -379.334
where: short stacking energy: -148.884
Base-Backbone interact. energy: -0.727
local terms energy: -149.139200
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -515.274462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.274462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.953593 (E_RNA)
where:
Base-Base interactions energy: -363.740
where: short stacking energy: -145.035
Base-Backbone interact. energy: -1.000
local terms energy: -151.213204
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -42.737
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: 5
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -492.092455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.723518 (E_RNA)
where:
Base-Base interactions energy: -353.412
where: short stacking energy: -138.356
Base-Backbone interact. energy: -0.606
local terms energy: -138.705648
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -38.296
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: 7
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -484.525250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.525250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.039896 (E_RNA)
where:
Base-Base interactions energy: -344.271
where: short stacking energy: -133.273
Base-Backbone interact. energy: -0.695
local terms energy: -140.074085
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -38.904
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -438.569232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.569232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.727754 (E_RNA)
where:
Base-Base interactions energy: -329.124
where: short stacking energy: -127.545
Base-Backbone interact. energy: -0.361
local terms energy: -112.812675
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -13.819
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -9.973
tors. eta vs tors. theta energy: -36.051
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -360.274441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.274441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.058401 (E_RNA)
where:
Base-Base interactions energy: -268.713
where: short stacking energy: -103.031
Base-Backbone interact. energy: -1.012
local terms energy: -104.332797
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -20.870
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -26.872
Dist. restrs. and SS energy: 13.784 (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: 10
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -567.109680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.109680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.172423 (E_RNA)
where:
Base-Base interactions energy: -399.807
where: short stacking energy: -160.094
Base-Backbone interact. energy: -0.042
local terms energy: -167.323513
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -27.445
tors. eta vs tors. theta energy: -48.638
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -559.919618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.065925 (E_RNA)
where:
Base-Base interactions energy: -408.816
where: short stacking energy: -159.214
Base-Backbone interact. energy: -0.003
local terms energy: -151.247571
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -44.190
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -555.776447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.776447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.007082 (E_RNA)
where:
Base-Base interactions energy: -396.800
where: short stacking energy: -152.976
Base-Backbone interact. energy: -0.004
local terms energy: -159.202489
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -530.679142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.679142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.033966 (E_RNA)
where:
Base-Base interactions energy: -386.578
where: short stacking energy: -147.447
Base-Backbone interact. energy: -0.131
local terms energy: -144.324991
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -44.104
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: 9
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -535.888473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.888473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.196298 (E_RNA)
where:
Base-Base interactions energy: -387.689
where: short stacking energy: -155.675
Base-Backbone interact. energy: -0.158
local terms energy: -148.350051
where:
bonds (distance) C4'-P energy: -19.992
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -49.442
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -498.206517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.206517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.270507 (E_RNA)
where:
Base-Base interactions energy: -360.722
where: short stacking energy: -137.288
Base-Backbone interact. energy: -0.245
local terms energy: -138.619002
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -486.560023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.560023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.772236 (E_RNA)
where:
Base-Base interactions energy: -346.212
where: short stacking energy: -135.016
Base-Backbone interact. energy: -0.408
local terms energy: -143.151791
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -41.409
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -441.345123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.345123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.457024 (E_RNA)
where:
Base-Base interactions energy: -315.858
where: short stacking energy: -117.563
Base-Backbone interact. energy: 1.097
local terms energy: -129.542073
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -36.263
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -469.978036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.978036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.673120 (E_RNA)
where:
Base-Base interactions energy: -347.112
where: short stacking energy: -130.467
Base-Backbone interact. energy: -0.085
local terms energy: -123.476097
where:
bonds (distance) C4'-P energy: -15.901
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -377.033678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.033678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.212803 (E_RNA)
where:
Base-Base interactions energy: -274.034
where: short stacking energy: -103.900
Base-Backbone interact. energy: -0.552
local terms energy: -111.626360
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -22.492
flat angles C4'-P-C4' energy: -18.798
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -33.582
Dist. restrs. and SS energy: 9.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -565.400089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.400089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.504528 (E_RNA)
where:
Base-Base interactions energy: -391.134
where: short stacking energy: -159.201
Base-Backbone interact. energy: -0.239
local terms energy: -174.131759
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -35.036
flat angles P-C4'-P energy: -29.642
tors. eta vs tors. theta energy: -50.675
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: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -557.625946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.625946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.905381 (E_RNA)
where:
Base-Base interactions energy: -396.664
where: short stacking energy: -156.412
Base-Backbone interact. energy: -0.635
local terms energy: -160.915539
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -557.409147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.409147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.550888 (E_RNA)
where:
Base-Base interactions energy: -398.540
where: short stacking energy: -158.410
Base-Backbone interact. energy: -0.001
local terms energy: -159.010438
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -51.329
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -544.584941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.584941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.920770 (E_RNA)
where:
Base-Base interactions energy: -390.139
where: short stacking energy: -156.468
Base-Backbone interact. energy: -0.311
local terms energy: -154.470741
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -45.549
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -538.482282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.482282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.595822 (E_RNA)
where:
Base-Base interactions energy: -386.134
where: short stacking energy: -149.611
Base-Backbone interact. energy: -0.064
local terms energy: -152.398262
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -47.861
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: 2
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -510.463514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.463514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.729523 (E_RNA)
where:
Base-Base interactions energy: -367.532
where: short stacking energy: -140.506
Base-Backbone interact. energy: -0.444
local terms energy: -142.754030
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -42.751
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -447.990127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.378083 (E_RNA)
where:
Base-Base interactions energy: -321.636
where: short stacking energy: -112.829
Base-Backbone interact. energy: -0.259
local terms energy: -127.482821
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -22.969
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -31.140
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -486.080391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.080391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.529562 (E_RNA)
where:
Base-Base interactions energy: -361.212
where: short stacking energy: -130.933
Base-Backbone interact. energy: -1.246
local terms energy: -125.936423
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -18.038
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -38.438
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -456.065870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.797732 (E_RNA)
where:
Base-Base interactions energy: -331.052
where: short stacking energy: -122.712
Base-Backbone interact. energy: -0.096
local terms energy: -126.443943
where:
bonds (distance) C4'-P energy: -19.784
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -22.083
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -33.514
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -397.356228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.356228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.313752 (E_RNA)
where:
Base-Base interactions energy: -291.199
where: short stacking energy: -104.155
Base-Backbone interact. energy: 0.238
local terms energy: -115.352614
where:
bonds (distance) C4'-P energy: -19.224
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -22.482
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -28.459
Dist. restrs. and SS energy: 8.958 (S_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: 33
Temperature: 0.900000
Total energy: -571.101114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.101114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.604126 (E_RNA)
where:
Base-Base interactions energy: -402.358
where: short stacking energy: -165.712
Base-Backbone interact. energy: -0.004
local terms energy: -169.241813
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -49.923
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: 2, replica: 1
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -562.606373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.606373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.835160 (E_RNA)
where:
Base-Base interactions energy: -398.170
where: short stacking energy: -161.072
Base-Backbone interact. energy: -0.047
local terms energy: -164.618545
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -52.963
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: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -538.752173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.972757 (E_RNA)
where:
Base-Base interactions energy: -384.561
where: short stacking energy: -155.715
Base-Backbone interact. energy: -0.020
local terms energy: -155.008713
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -45.688
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -540.284783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.284783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.499178 (E_RNA)
where:
Base-Base interactions energy: -386.643
where: short stacking energy: -150.044
Base-Backbone interact. energy: -0.001
local terms energy: -153.855116
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -44.977
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: 8
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -537.188568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.188568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.311822 (E_RNA)
where:
Base-Base interactions energy: -391.528
where: short stacking energy: -155.972
Base-Backbone interact. energy: -0.000
local terms energy: -145.783438
where:
bonds (distance) C4'-P energy: -17.739
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -475.055993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.055993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.535962 (E_RNA)
where:
Base-Base interactions energy: -356.575
where: short stacking energy: -138.384
Base-Backbone interact. energy: -0.141
local terms energy: -118.819894
where:
bonds (distance) C4'-P energy: -19.188
bonds (distance) P-C4' energy: -22.310
flat angles C4'-P-C4' energy: -25.221
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -34.428
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: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -497.984280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.984280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.391474 (E_RNA)
where:
Base-Base interactions energy: -349.704
where: short stacking energy: -130.300
Base-Backbone interact. energy: 0.020
local terms energy: -148.707940
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -23.592
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -44.227
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: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -489.180800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.456771 (E_RNA)
where:
Base-Base interactions energy: -360.272
where: short stacking energy: -133.568
Base-Backbone interact. energy: -0.453
local terms energy: -128.731776
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -28.619
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -40.157
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -474.276315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.276315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.112775 (E_RNA)
where:
Base-Base interactions energy: -349.513
where: short stacking energy: -133.531
Base-Backbone interact. energy: -0.796
local terms energy: -128.899754
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -41.976
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -377.529997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.529997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.673416 (E_RNA)
where:
Base-Base interactions energy: -268.913
where: short stacking energy: -97.180
Base-Backbone interact. energy: 0.249
local terms energy: -116.590281
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -21.836
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -28.509
Dist. restrs. and SS energy: 7.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -556.748236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.748236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.959152 (E_RNA)
where:
Base-Base interactions energy: -397.011
where: short stacking energy: -158.428
Base-Backbone interact. energy: -0.005
local terms energy: -159.942805
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -563.281155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.281155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.489443 (E_RNA)
where:
Base-Base interactions energy: -399.538
where: short stacking energy: -163.389
Base-Backbone interact. energy: -0.012
local terms energy: -163.939304
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -30.395
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -47.937
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: 3, replica: 9
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -541.173077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.631366 (E_RNA)
where:
Base-Base interactions energy: -388.539
where: short stacking energy: -156.516
Base-Backbone interact. energy: -0.007
local terms energy: -153.362170
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -45.603
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -538.914921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.914921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.550457 (E_RNA)
where:
Base-Base interactions energy: -390.465
where: short stacking energy: -155.814
Base-Backbone interact. energy: -0.009
local terms energy: -150.882754
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -48.523
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -488.882580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.882580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.292008 (E_RNA)
where:
Base-Base interactions energy: -358.078
where: short stacking energy: -128.811
Base-Backbone interact. energy: 1.460
local terms energy: -133.721788
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -37.712
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -524.413363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.413363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.711264 (E_RNA)
where:
Base-Base interactions energy: -368.860
where: short stacking energy: -137.442
Base-Backbone interact. energy: -0.029
local terms energy: -156.084062
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -496.905553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.121245 (E_RNA)
where:
Base-Base interactions energy: -363.759
where: short stacking energy: -135.329
Base-Backbone interact. energy: -0.100
local terms energy: -133.599789
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -21.413
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -38.609
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -472.058567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.058567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.586258 (E_RNA)
where:
Base-Base interactions energy: -338.955
where: short stacking energy: -130.898
Base-Backbone interact. energy: 2.694
local terms energy: -136.325243
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -37.271
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: 7
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -485.706972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.706972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.007608 (E_RNA)
where:
Base-Base interactions energy: -358.936
where: short stacking energy: -140.020
Base-Backbone interact. energy: -0.017
local terms energy: -127.295323
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -18.706
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -373.593971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.593971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.648321 (E_RNA)
where:
Base-Base interactions energy: -268.718
where: short stacking energy: -98.149
Base-Backbone interact. energy: 1.309
local terms energy: -114.239789
where:
bonds (distance) C4'-P energy: -22.878
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -35.141
Dist. restrs. and SS energy: 8.054 (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: 10
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -557.030141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.030141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.156467 (E_RNA)
where:
Base-Base interactions energy: -398.375
where: short stacking energy: -153.842
Base-Backbone interact. energy: -0.042
local terms energy: -158.740332
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -47.470
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: 9
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -564.805129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.805129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.840286 (E_RNA)
where:
Base-Base interactions energy: -401.753
where: short stacking energy: -160.055
Base-Backbone interact. energy: -0.173
local terms energy: -162.913874
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -49.495
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -556.145185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.437235 (E_RNA)
where:
Base-Base interactions energy: -393.971
where: short stacking energy: -154.990
Base-Backbone interact. energy: -0.001
local terms energy: -162.465207
where:
bonds (distance) C4'-P energy: -28.923
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -49.311
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -535.822154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.822154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.195032 (E_RNA)
where:
Base-Base interactions energy: -377.515
where: short stacking energy: -148.677
Base-Backbone interact. energy: -0.526
local terms energy: -159.014220
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -485.569681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.569681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.055344 (E_RNA)
where:
Base-Base interactions energy: -360.438
where: short stacking energy: -138.752
Base-Backbone interact. energy: 0.273
local terms energy: -126.418185
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -20.328
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -515.781922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.781922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.371437 (E_RNA)
where:
Base-Base interactions energy: -375.855
where: short stacking energy: -145.222
Base-Backbone interact. energy: -0.032
local terms energy: -140.485399
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -45.083
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: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -487.725308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.725308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.480095 (E_RNA)
where:
Base-Base interactions energy: -352.535
where: short stacking energy: -132.413
Base-Backbone interact. energy: -0.290
local terms energy: -135.756616
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -37.852
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -504.858889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.858889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.136616 (E_RNA)
where:
Base-Base interactions energy: -363.158
where: short stacking energy: -138.743
Base-Backbone interact. energy: -0.001
local terms energy: -141.977371
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -43.826
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -482.226308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.226308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.366622 (E_RNA)
where:
Base-Base interactions energy: -362.771
where: short stacking energy: -130.817
Base-Backbone interact. energy: -0.777
local terms energy: -118.818520
where:
bonds (distance) C4'-P energy: -21.906
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -24.652
flat angles P-C4'-P energy: -17.564
tors. eta vs tors. theta energy: -36.993
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: 10, replica: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -357.942827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.942827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.785569 (E_RNA)
where:
Base-Base interactions energy: -260.147
where: short stacking energy: -96.068
Base-Backbone interact. energy: 0.989
local terms energy: -112.628157
where:
bonds (distance) C4'-P energy: -18.774
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -22.940
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -28.834
Dist. restrs. and SS energy: 13.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -570.598121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.651386 (E_RNA)
where:
Base-Base interactions energy: -399.955
where: short stacking energy: -154.130
Base-Backbone interact. energy: -0.004
local terms energy: -170.691896
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -52.208
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: 10
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -554.157424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.157424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.421677 (E_RNA)
where:
Base-Base interactions energy: -401.436
where: short stacking energy: -155.613
Base-Backbone interact. energy: -0.001
local terms energy: -152.984564
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -48.001
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: 36
Temperature: 1.000000
Total energy: -545.562545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.562545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.952910 (E_RNA)
where:
Base-Base interactions energy: -399.187
where: short stacking energy: -158.036
Base-Backbone interact. energy: -0.034
local terms energy: -146.732221
where:
bonds (distance) C4'-P energy: -17.925
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -36.201
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -49.373
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: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -540.775346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.775346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.052774 (E_RNA)
where:
Base-Base interactions energy: -383.108
where: short stacking energy: -151.494
Base-Backbone interact. energy: -0.007
local terms energy: -157.937601
where:
bonds (distance) C4'-P energy: -30.260
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -48.123
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -532.178066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.178066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.602456 (E_RNA)
where:
Base-Base interactions energy: -393.162
where: short stacking energy: -155.320
Base-Backbone interact. energy: -0.003
local terms energy: -139.437175
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -42.907
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -480.930253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.930253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.662163 (E_RNA)
where:
Base-Base interactions energy: -355.359
where: short stacking energy: -131.415
Base-Backbone interact. energy: 0.252
local terms energy: -126.632660
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -35.994
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -507.193831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.193831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.424273 (E_RNA)
where:
Base-Base interactions energy: -359.162
where: short stacking energy: -135.722
Base-Backbone interact. energy: -0.479
local terms energy: -147.783303
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -26.657
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -493.341925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.341925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.602243 (E_RNA)
where:
Base-Base interactions energy: -356.536
where: short stacking energy: -132.532
Base-Backbone interact. energy: -0.313
local terms energy: -137.295360
where:
bonds (distance) C4'-P energy: -24.245
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -42.057
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -484.770151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.770151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.497183 (E_RNA)
where:
Base-Base interactions energy: -357.987
where: short stacking energy: -139.540
Base-Backbone interact. energy: -0.453
local terms energy: -127.056801
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -10.722
tors. eta vs tors. theta energy: -37.213
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -349.410484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.410484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.504900 (E_RNA)
where:
Base-Base interactions energy: -254.031
where: short stacking energy: -98.490
Base-Backbone interact. energy: -0.389
local terms energy: -116.521939
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -29.889
Dist. restrs. and SS energy: 20.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -565.809450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.033009 (E_RNA)
where:
Base-Base interactions energy: -400.183
where: short stacking energy: -160.520
Base-Backbone interact. energy: -0.002
local terms energy: -165.847946
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -48.836
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -556.302044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.302044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.511880 (E_RNA)
where:
Base-Base interactions energy: -393.474
where: short stacking energy: -155.409
Base-Backbone interact. energy: -0.002
local terms energy: -163.035562
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -50.404
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: 6
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -543.326641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.727869 (E_RNA)
where:
Base-Base interactions energy: -392.985
where: short stacking energy: -153.133
Base-Backbone interact. energy: -0.261
local terms energy: -150.481253
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -23.629
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -532.319790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.319790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.537167 (E_RNA)
where:
Base-Base interactions energy: -379.247
where: short stacking energy: -153.793
Base-Backbone interact. energy: 0.299
local terms energy: -153.589396
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -537.576662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.576662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.301657 (E_RNA)
where:
Base-Base interactions energy: -383.157
where: short stacking energy: -150.727
Base-Backbone interact. energy: -0.002
local terms energy: -155.292916
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -517.306851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.306851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.601357 (E_RNA)
where:
Base-Base interactions energy: -370.112
where: short stacking energy: -145.614
Base-Backbone interact. energy: -0.005
local terms energy: -147.484006
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -41.409
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: 3
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -471.374952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.374952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.369253 (E_RNA)
where:
Base-Base interactions energy: -333.449
where: short stacking energy: -122.364
Base-Backbone interact. energy: 2.907
local terms energy: -141.925130
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -34.586
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -484.322141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.322141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.736258 (E_RNA)
where:
Base-Base interactions energy: -350.674
where: short stacking energy: -131.696
Base-Backbone interact. energy: -0.569
local terms energy: -133.492874
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -39.346
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -484.600217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.600217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.818511 (E_RNA)
where:
Base-Base interactions energy: -360.069
where: short stacking energy: -136.267
Base-Backbone interact. energy: 3.194
local terms energy: -128.449891
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -39.149
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -367.810525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.810525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.484306 (E_RNA)
where:
Base-Base interactions energy: -257.514
where: short stacking energy: -106.222
Base-Backbone interact. energy: -1.511
local terms energy: -121.860973
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -23.463
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -28.588
Dist. restrs. and SS energy: 8.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.402 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -564.238120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.238120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.261475 (E_RNA)
where:
Base-Base interactions energy: -397.883
where: short stacking energy: -158.691
Base-Backbone interact. energy: -0.026
local terms energy: -166.352618
where:
bonds (distance) C4'-P energy: -29.508
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -48.971
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -558.894420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.894420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.352494 (E_RNA)
where:
Base-Base interactions energy: -397.708
where: short stacking energy: -157.776
Base-Backbone interact. energy: -0.020
local terms energy: -161.624026
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -545.111829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.111829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.372762 (E_RNA)
where:
Base-Base interactions energy: -386.642
where: short stacking energy: -149.587
Base-Backbone interact. energy: -0.228
local terms energy: -158.938637
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -27.695
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -539.482515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.482515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.027489 (E_RNA)
where:
Base-Base interactions energy: -384.567
where: short stacking energy: -154.596
Base-Backbone interact. energy: -0.052
local terms energy: -155.408270
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -49.877
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: 7
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -523.802750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.802750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.236348 (E_RNA)
where:
Base-Base interactions energy: -382.501
where: short stacking energy: -147.809
Base-Backbone interact. energy: -0.004
local terms energy: -141.731789
where:
bonds (distance) C4'-P energy: -19.992
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -47.817
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: 6, replica: 1
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -523.321825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.321825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.444481 (E_RNA)
where:
Base-Base interactions energy: -382.462
where: short stacking energy: -144.001
Base-Backbone interact. energy: 5.216
local terms energy: -146.198895
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -27.559
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -489.631528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.631528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.855963 (E_RNA)
where:
Base-Base interactions energy: -364.691
where: short stacking energy: -138.119
Base-Backbone interact. energy: -0.032
local terms energy: -125.133116
where:
bonds (distance) C4'-P energy: -21.605
bonds (distance) P-C4' energy: -16.574
flat angles C4'-P-C4' energy: -26.356
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -40.620
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: 8, replica: 3
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -450.149079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.149079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.007912 (E_RNA)
where:
Base-Base interactions energy: -315.846
where: short stacking energy: -120.864
Base-Backbone interact. energy: 1.380
local terms energy: -136.929552
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -15.080
tors. eta vs tors. theta energy: -35.346
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -489.067443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.328463 (E_RNA)
where:
Base-Base interactions energy: -353.085
where: short stacking energy: -127.596
Base-Backbone interact. energy: -0.360
local terms energy: -136.314037
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -40.388
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -378.583206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.583206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.033128 (E_RNA)
where:
Base-Base interactions energy: -269.912
where: short stacking energy: -100.559
Base-Backbone interact. energy: -0.605
local terms energy: -117.627458
where:
bonds (distance) C4'-P energy: -20.856
bonds (distance) P-C4' energy: -25.143
flat angles C4'-P-C4' energy: -25.817
flat angles P-C4'-P energy: -16.816
tors. eta vs tors. theta energy: -28.995
Dist. restrs. and SS energy: 9.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -565.102186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.102186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.263061 (E_RNA)
where:
Base-Base interactions energy: -402.301
where: short stacking energy: -161.654
Base-Backbone interact. energy: -0.002
local terms energy: -162.960466
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -50.836
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: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -547.824925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.944408 (E_RNA)
where:
Base-Base interactions energy: -394.764
where: short stacking energy: -155.069
Base-Backbone interact. energy: -0.005
local terms energy: -153.936129
where:
bonds (distance) C4'-P energy: -30.162
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -550.184175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.184175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.636403 (E_RNA)
where:
Base-Base interactions energy: -383.003
where: short stacking energy: -154.552
Base-Backbone interact. energy: -0.002
local terms energy: -167.631251
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -28.929
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -553.131961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.131961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.314676 (E_RNA)
where:
Base-Base interactions energy: -399.088
where: short stacking energy: -158.424
Base-Backbone interact. energy: -0.002
local terms energy: -155.190622
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -26.414
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -48.599
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -525.224035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.224035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.317722 (E_RNA)
where:
Base-Base interactions energy: -381.494
where: short stacking energy: -148.117
Base-Backbone interact. energy: -0.002
local terms energy: -143.953399
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -23.407
flat angles C4'-P-C4' energy: -27.688
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -43.090
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -518.305154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.305154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.571742 (E_RNA)
where:
Base-Base interactions energy: -375.748
where: short stacking energy: -150.152
Base-Backbone interact. energy: -0.087
local terms energy: -142.757856
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -507.718697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.718697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.313596 (E_RNA)
where:
Base-Base interactions energy: -369.137
where: short stacking energy: -145.803
Base-Backbone interact. energy: -0.002
local terms energy: -139.174495
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -41.802
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -490.461723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.461723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.846127 (E_RNA)
where:
Base-Base interactions energy: -349.667
where: short stacking energy: -134.138
Base-Backbone interact. energy: -0.692
local terms energy: -140.650204
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -40.274
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -451.105633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.302900 (E_RNA)
where:
Base-Base interactions energy: -343.357
where: short stacking energy: -131.414
Base-Backbone interact. energy: 0.701
local terms energy: -110.335543
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -14.653
tors. eta vs tors. theta energy: -34.967
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -352.205805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.205805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.548034 (E_RNA)
where:
Base-Base interactions energy: -251.919
where: short stacking energy: -101.340
Base-Backbone interact. energy: -1.101
local terms energy: -113.528282
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -21.986
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -20.697
Dist. restrs. and SS energy: 14.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -562.697019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.697019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.407120 (E_RNA)
where:
Base-Base interactions energy: -396.683
where: short stacking energy: -158.632
Base-Backbone interact. energy: -0.002
local terms energy: -166.722279
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -50.001
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: 2, replica: 10
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -558.787141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.787141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.141076 (E_RNA)
where:
Base-Base interactions energy: -396.606
where: short stacking energy: -162.959
Base-Backbone interact. energy: -0.156
local terms energy: -162.378591
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -35.672
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -52.702
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: 3, replica: 6
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -550.651800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.651800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.774605 (E_RNA)
where:
Base-Base interactions energy: -392.751
where: short stacking energy: -161.115
Base-Backbone interact. energy: -0.295
local terms energy: -157.728581
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -538.020726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.020726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.226109 (E_RNA)
where:
Base-Base interactions energy: -379.516
where: short stacking energy: -151.830
Base-Backbone interact. energy: -0.008
local terms energy: -158.702815
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -46.203
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: 40
Temperature: 1.100000
Total energy: -529.416250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.416250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.821141 (E_RNA)
where:
Base-Base interactions energy: -376.806
where: short stacking energy: -150.364
Base-Backbone interact. energy: -0.306
local terms energy: -152.942970
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -51.931
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -529.244728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.244728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.657617 (E_RNA)
where:
Base-Base interactions energy: -374.364
where: short stacking energy: -148.150
Base-Backbone interact. energy: -0.124
local terms energy: -155.169420
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -45.816
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -490.575409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.575409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.089920 (E_RNA)
where:
Base-Base interactions energy: -357.538
where: short stacking energy: -135.176
Base-Backbone interact. energy: -0.097
local terms energy: -133.454001
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -42.086
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -493.300683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.885169 (E_RNA)
where:
Base-Base interactions energy: -349.856
where: short stacking energy: -126.465
Base-Backbone interact. energy: 0.497
local terms energy: -144.771080
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -350.202244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.967775 (E_RNA)
where:
Base-Base interactions energy: -246.313
where: short stacking energy: -95.527
Base-Backbone interact. energy: -1.282
local terms energy: -116.372942
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -23.976
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -28.843
Dist. restrs. and SS energy: 13.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -443.660395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.660395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.693033 (E_RNA)
where:
Base-Base interactions energy: -327.418
where: short stacking energy: -117.457
Base-Backbone interact. energy: 0.038
local terms energy: -118.866304
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -22.607
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -36.607
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -557.636965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.636965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.690970 (E_RNA)
where:
Base-Base interactions energy: -403.346
where: short stacking energy: -155.849
Base-Backbone interact. energy: -0.178
local terms energy: -154.824634
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -47.170
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -547.077552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.232108 (E_RNA)
where:
Base-Base interactions energy: -390.364
where: short stacking energy: -149.378
Base-Backbone interact. energy: -0.002
local terms energy: -156.866323
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -26.130
tors. eta vs tors. theta energy: -44.423
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: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -547.095975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.095975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.158553 (E_RNA)
where:
Base-Base interactions energy: -391.658
where: short stacking energy: -153.339
Base-Backbone interact. energy: 0.089
local terms energy: -155.589624
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -47.650
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -549.017476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.017476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.328620 (E_RNA)
where:
Base-Base interactions energy: -392.735
where: short stacking energy: -158.523
Base-Backbone interact. energy: 0.692
local terms energy: -158.071887
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -31.866
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -535.193701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.378187 (E_RNA)
where:
Base-Base interactions energy: -383.827
where: short stacking energy: -151.546
Base-Backbone interact. energy: -0.218
local terms energy: -151.333476
where:
bonds (distance) C4'-P energy: -22.461
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -26.233
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -530.207543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.930962 (E_RNA)
where:
Base-Base interactions energy: -397.464
where: short stacking energy: -152.860
Base-Backbone interact. energy: -0.312
local terms energy: -133.494667
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -516.153277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.153277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.447554 (E_RNA)
where:
Base-Base interactions energy: -379.226
where: short stacking energy: -149.874
Base-Backbone interact. energy: -0.018
local terms energy: -137.203688
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -22.672
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -46.582
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: 5
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -498.667024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.667024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.903713 (E_RNA)
where:
Base-Base interactions energy: -368.961
where: short stacking energy: -136.724
Base-Backbone interact. energy: 1.213
local terms energy: -131.155774
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -40.456
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: 9, replica: 4
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -383.387275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.387275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.008007 (E_RNA)
where:
Base-Base interactions energy: -279.950
where: short stacking energy: -104.778
Base-Backbone interact. energy: -1.301
local terms energy: -107.757099
where:
bonds (distance) C4'-P energy: -18.174
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -14.986
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -32.905
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -448.999493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.999493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.864598 (E_RNA)
where:
Base-Base interactions energy: -328.172
where: short stacking energy: -118.926
Base-Backbone interact. energy: -0.845
local terms energy: -121.348796
where:
bonds (distance) C4'-P energy: -18.174
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -34.709
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -565.130306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.130306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.299354 (E_RNA)
where:
Base-Base interactions energy: -404.875
where: short stacking energy: -158.044
Base-Backbone interact. energy: -0.002
local terms energy: -160.422210
where:
bonds (distance) C4'-P energy: -31.823
bonds (distance) P-C4' energy: -31.494
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -45.995
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: 8
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -549.685231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.685231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.831751 (E_RNA)
where:
Base-Base interactions energy: -397.719
where: short stacking energy: -158.202
Base-Backbone interact. energy: -0.002
local terms energy: -152.886030
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -542.647310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.647310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.037606 (E_RNA)
where:
Base-Base interactions energy: -392.400
where: short stacking energy: -145.198
Base-Backbone interact. energy: -0.639
local terms energy: -149.998798
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -23.204
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -46.754
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: 6
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -545.236432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.236432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.640388 (E_RNA)
where:
Base-Base interactions energy: -386.325
where: short stacking energy: -154.582
Base-Backbone interact. energy: -0.016
local terms energy: -159.298779
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -35.643
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -50.205
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -530.413269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.413269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.732524 (E_RNA)
where:
Base-Base interactions energy: -387.685
where: short stacking energy: -150.137
Base-Backbone interact. energy: -0.003
local terms energy: -143.044615
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -42.866
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -514.776614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.115047 (E_RNA)
where:
Base-Base interactions energy: -377.636
where: short stacking energy: -144.617
Base-Backbone interact. energy: -0.017
local terms energy: -137.462185
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -493.915054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.915054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.357046 (E_RNA)
where:
Base-Base interactions energy: -370.469
where: short stacking energy: -145.058
Base-Backbone interact. energy: 3.107
local terms energy: -129.139966
where:
bonds (distance) C4'-P energy: -9.729
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -501.758135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.758135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.966433 (E_RNA)
where:
Base-Base interactions energy: -361.626
where: short stacking energy: -137.297
Base-Backbone interact. energy: 1.470
local terms energy: -141.810052
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -18.041
tors. eta vs tors. theta energy: -42.726
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: 9, replica: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -429.222872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.222872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.960695 (E_RNA)
where:
Base-Base interactions energy: -315.938
where: short stacking energy: -108.362
Base-Backbone interact. energy: -0.679
local terms energy: -113.343840
where:
bonds (distance) C4'-P energy: -21.158
bonds (distance) P-C4' energy: -15.284
flat angles C4'-P-C4' energy: -22.806
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -33.271
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: 10, replica: 4
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -373.977419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.977419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.455565 (E_RNA)
where:
Base-Base interactions energy: -272.889
where: short stacking energy: -98.853
Base-Backbone interact. energy: 1.440
local terms energy: -108.130029
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -31.441
Dist. restrs. and SS energy: 4.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -557.535927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.535927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.806804 (E_RNA)
where:
Base-Base interactions energy: -386.503
where: short stacking energy: -150.455
Base-Backbone interact. energy: -0.239
local terms energy: -171.065116
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -48.076
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: 43
Temperature: 0.950000
Total energy: -558.825571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.825571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.053129 (E_RNA)
where:
Base-Base interactions energy: -401.923
where: short stacking energy: -159.492
Base-Backbone interact. energy: -0.034
local terms energy: -157.352403
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -48.728
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -554.104612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.104612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.368878 (E_RNA)
where:
Base-Base interactions energy: -394.993
where: short stacking energy: -160.284
Base-Backbone interact. energy: -0.051
local terms energy: -159.478244
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -526.744546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.744546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.181511 (E_RNA)
where:
Base-Base interactions energy: -373.979
where: short stacking energy: -149.660
Base-Backbone interact. energy: -0.042
local terms energy: -153.160442
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -540.207300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.207300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.649577 (E_RNA)
where:
Base-Base interactions energy: -386.963
where: short stacking energy: -154.906
Base-Backbone interact. energy: -0.043
local terms energy: -153.643604
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -47.733
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -502.831926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.066338 (E_RNA)
where:
Base-Base interactions energy: -359.184
where: short stacking energy: -132.175
Base-Backbone interact. energy: 1.781
local terms energy: -147.880350
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -42.878
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -508.825936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.825936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.963171 (E_RNA)
where:
Base-Base interactions energy: -371.098
where: short stacking energy: -139.564
Base-Backbone interact. energy: -0.005
local terms energy: -137.859991
where:
bonds (distance) C4'-P energy: -21.361
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -44.287
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: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -511.074811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.074811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.531492 (E_RNA)
where:
Base-Base interactions energy: -373.579
where: short stacking energy: -141.625
Base-Backbone interact. energy: -0.010
local terms energy: -137.941736
where:
bonds (distance) C4'-P energy: -17.098
bonds (distance) P-C4' energy: -25.006
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -45.429
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: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -440.939490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.939490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.531511 (E_RNA)
where:
Base-Base interactions energy: -315.261
where: short stacking energy: -121.252
Base-Backbone interact. energy: -0.624
local terms energy: -129.537663
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -32.198
Dist. restrs. and SS energy: 3.592 (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: 4
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -378.497897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.497897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.736685 (E_RNA)
where:
Base-Base interactions energy: -279.665
where: short stacking energy: -112.086
Base-Backbone interact. energy: -0.312
local terms energy: -106.759038
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -19.265
flat angles C4'-P-C4' energy: -19.681
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -29.866
Dist. restrs. and SS energy: 8.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -562.183111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.183111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.369724 (E_RNA)
where:
Base-Base interactions energy: -389.579
where: short stacking energy: -156.437
Base-Backbone interact. energy: -0.001
local terms energy: -172.789355
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -26.336
tors. eta vs tors. theta energy: -50.258
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: 44
Temperature: 0.950000
Total energy: -547.101398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.101398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.237914 (E_RNA)
where:
Base-Base interactions energy: -388.890
where: short stacking energy: -149.504
Base-Backbone interact. energy: -0.153
local terms energy: -158.194716
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -44.753
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -551.326235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.326235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.738875 (E_RNA)
where:
Base-Base interactions energy: -396.711
where: short stacking energy: -163.405
Base-Backbone interact. energy: -0.041
local terms energy: -154.986016
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -45.972
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: 44
Temperature: 1.050000
Total energy: -551.763653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.763653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.835228 (E_RNA)
where:
Base-Base interactions energy: -399.115
where: short stacking energy: -154.332
Base-Backbone interact. energy: -0.006
local terms energy: -152.714772
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -50.299
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: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -544.257565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.257565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.990961 (E_RNA)
where:
Base-Base interactions energy: -388.644
where: short stacking energy: -149.048
Base-Backbone interact. energy: -0.001
local terms energy: -156.346219
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -45.624
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: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -511.055664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.055664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.479269 (E_RNA)
where:
Base-Base interactions energy: -370.007
where: short stacking energy: -144.298
Base-Backbone interact. energy: -0.783
local terms energy: -141.808330
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -17.927
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -518.063859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.219343 (E_RNA)
where:
Base-Base interactions energy: -373.916
where: short stacking energy: -144.713
Base-Backbone interact. energy: -0.377
local terms energy: -143.925922
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -43.078
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: 8, replica: 2
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -506.434822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.434822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.673007 (E_RNA)
where:
Base-Base interactions energy: -368.069
where: short stacking energy: -146.514
Base-Backbone interact. energy: -0.034
local terms energy: -138.570389
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -42.998
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -428.959253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.959253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.979960 (E_RNA)
where:
Base-Base interactions energy: -298.685
where: short stacking energy: -114.950
Base-Backbone interact. energy: 1.096
local terms energy: -135.133624
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -22.545
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -34.693
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -386.282218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.579996 (E_RNA)
where:
Base-Base interactions energy: -278.408
where: short stacking energy: -101.537
Base-Backbone interact. energy: 0.004
local terms energy: -117.175812
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -33.363
Dist. restrs. and SS energy: 9.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -565.573308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.081915 (E_RNA)
where:
Base-Base interactions energy: -400.365
where: short stacking energy: -159.140
Base-Backbone interact. energy: -0.196
local terms energy: -165.520437
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -48.989
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: 2, replica: 9
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -556.792776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.792776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.871098 (E_RNA)
where:
Base-Base interactions energy: -396.857
where: short stacking energy: -155.818
Base-Backbone interact. energy: -0.001
local terms energy: -160.013447
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -46.256
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: 8
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -547.073377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.073377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.376095 (E_RNA)
where:
Base-Base interactions energy: -398.487
where: short stacking energy: -159.386
Base-Backbone interact. energy: 1.635
local terms energy: -150.524312
where:
bonds (distance) C4'-P energy: -23.385
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -554.987329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.987329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.108503 (E_RNA)
where:
Base-Base interactions energy: -397.099
where: short stacking energy: -155.014
Base-Backbone interact. energy: -0.239
local terms energy: -158.121544
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -539.509558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.726320 (E_RNA)
where:
Base-Base interactions energy: -385.879
where: short stacking energy: -150.157
Base-Backbone interact. energy: -0.042
local terms energy: -153.804962
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -18.606
tors. eta vs tors. theta energy: -47.062
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -505.102671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.102671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.240467 (E_RNA)
where:
Base-Base interactions energy: -369.159
where: short stacking energy: -135.598
Base-Backbone interact. energy: -0.798
local terms energy: -135.329628
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -41.593
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -503.911253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.911253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.059822 (E_RNA)
where:
Base-Base interactions energy: -368.853
where: short stacking energy: -145.852
Base-Backbone interact. energy: -0.323
local terms energy: -134.883338
where:
bonds (distance) C4'-P energy: -27.989
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -25.367
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -509.462312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.462312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.440724 (E_RNA)
where:
Base-Base interactions energy: -371.372
where: short stacking energy: -141.136
Base-Backbone interact. energy: -0.094
local terms energy: -138.974833
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -23.992
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -41.898
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -429.082013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.082013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.459665 (E_RNA)
where:
Base-Base interactions energy: -304.472
where: short stacking energy: -113.268
Base-Backbone interact. energy: -0.331
local terms energy: -125.579598
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -33.328
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -391.303610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.303610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.789883 (E_RNA)
where:
Base-Base interactions energy: -272.859
where: short stacking energy: -105.849
Base-Backbone interact. energy: -0.226
local terms energy: -125.704688
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -27.832
Dist. restrs. and SS energy: 7.486 (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: 9
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -566.894855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.894855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.204057 (E_RNA)
where:
Base-Base interactions energy: -399.375
where: short stacking energy: -158.745
Base-Backbone interact. energy: -0.001
local terms energy: -167.827984
where:
bonds (distance) C4'-P energy: -31.558
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -28.036
tors. eta vs tors. theta energy: -46.185
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: 2, replica: 10
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -552.335417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.335417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.401920 (E_RNA)
where:
Base-Base interactions energy: -393.548
where: short stacking energy: -155.833
Base-Backbone interact. energy: -0.002
local terms energy: -158.851587
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -50.770
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -556.075488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.075488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.579122 (E_RNA)
where:
Base-Base interactions energy: -392.850
where: short stacking energy: -155.380
Base-Backbone interact. energy: -0.294
local terms energy: -163.435138
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -51.961
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: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -533.730754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.730754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.783782 (E_RNA)
where:
Base-Base interactions energy: -379.949
where: short stacking energy: -147.406
Base-Backbone interact. energy: -0.003
local terms energy: -153.831693
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -48.051
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: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -527.006473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.006473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.488457 (E_RNA)
where:
Base-Base interactions energy: -382.187
where: short stacking energy: -149.531
Base-Backbone interact. energy: -0.296
local terms energy: -145.005494
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -44.729
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -497.870431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.870431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.509665 (E_RNA)
where:
Base-Base interactions energy: -363.682
where: short stacking energy: -138.364
Base-Backbone interact. energy: -0.562
local terms energy: -137.609068
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -38.242
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -519.894986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.187715 (E_RNA)
where:
Base-Base interactions energy: -375.514
where: short stacking energy: -149.968
Base-Backbone interact. energy: -0.001
local terms energy: -144.672559
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -47.825
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: 2
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -512.187559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.187559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.386926 (E_RNA)
where:
Base-Base interactions energy: -374.086
where: short stacking energy: -142.224
Base-Backbone interact. energy: 1.435
local terms energy: -139.736030
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -46.514
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: 9, replica: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -433.487007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.487007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.859451 (E_RNA)
where:
Base-Base interactions energy: -317.748
where: short stacking energy: -122.805
Base-Backbone interact. energy: -0.482
local terms energy: -119.293608
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -35.447
Dist. restrs. and SS energy: 3.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -406.712260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.712260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.635759 (E_RNA)
where:
Base-Base interactions energy: -278.184
where: short stacking energy: -105.489
Base-Backbone interact. energy: -0.829
local terms energy: -134.622875
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -32.385
Dist. restrs. and SS energy: 6.923 (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: 9
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -570.692249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.692249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.722858 (E_RNA)
where:
Base-Base interactions energy: -407.405
where: short stacking energy: -161.378
Base-Backbone interact. energy: -0.001
local terms energy: -163.317103
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -51.845
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -559.951011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.951011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.979863 (E_RNA)
where:
Base-Base interactions energy: -390.580
where: short stacking energy: -152.528
Base-Backbone interact. energy: -0.631
local terms energy: -169.768259
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -49.510
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -549.470559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.470559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.836054 (E_RNA)
where:
Base-Base interactions energy: -392.664
where: short stacking energy: -157.792
Base-Backbone interact. energy: -0.084
local terms energy: -157.088064
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -35.117
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -46.090
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: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -534.567739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.567739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.793302 (E_RNA)
where:
Base-Base interactions energy: -388.315
where: short stacking energy: -147.951
Base-Backbone interact. energy: -0.001
local terms energy: -147.138503
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -541.089321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.089321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.245517 (E_RNA)
where:
Base-Base interactions energy: -388.644
where: short stacking energy: -151.947
Base-Backbone interact. energy: -0.002
local terms energy: -152.599391
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -15.762
tors. eta vs tors. theta energy: -49.521
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -518.010360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.010360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.392484 (E_RNA)
where:
Base-Base interactions energy: -370.583
where: short stacking energy: -144.404
Base-Backbone interact. energy: -0.001
local terms energy: -147.808064
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -23.711
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -48.887
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: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -485.857613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.857613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.490153 (E_RNA)
where:
Base-Base interactions energy: -353.016
where: short stacking energy: -135.890
Base-Backbone interact. energy: 0.113
local terms energy: -133.587186
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -23.879
flat angles C4'-P-C4' energy: -24.969
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -38.806
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: 2
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -513.047867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.047867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.628498 (E_RNA)
where:
Base-Base interactions energy: -366.812
where: short stacking energy: -147.474
Base-Backbone interact. energy: -0.018
local terms energy: -146.798725
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -45.750
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: 3
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -431.390084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.834623 (E_RNA)
where:
Base-Base interactions energy: -297.310
where: short stacking energy: -112.316
Base-Backbone interact. energy: -0.210
local terms energy: -138.685468
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -35.261
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -399.983577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.983577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.695199 (E_RNA)
where:
Base-Base interactions energy: -303.029
where: short stacking energy: -118.228
Base-Backbone interact. energy: 0.403
local terms energy: -107.070051
where:
bonds (distance) C4'-P energy: -23.471
bonds (distance) P-C4' energy: -22.472
flat angles C4'-P-C4' energy: -22.782
flat angles P-C4'-P energy: -3.525
tors. eta vs tors. theta energy: -34.820
Dist. restrs. and SS energy: 9.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -564.280899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.420065 (E_RNA)
where:
Base-Base interactions energy: -407.339
where: short stacking energy: -161.738
Base-Backbone interact. energy: -0.009
local terms energy: -157.071823
where:
bonds (distance) C4'-P energy: -23.384
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -49.210
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: 10
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -548.176577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.176577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.389049 (E_RNA)
where:
Base-Base interactions energy: -394.290
where: short stacking energy: -149.487
Base-Backbone interact. energy: -0.017
local terms energy: -154.082193
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -24.725
tors. eta vs tors. theta energy: -47.391
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -558.007285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.007285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.309767 (E_RNA)
where:
Base-Base interactions energy: -399.119
where: short stacking energy: -159.535
Base-Backbone interact. energy: -0.012
local terms energy: -159.178903
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -51.138
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: 8
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -534.890889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.890889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.277036 (E_RNA)
where:
Base-Base interactions energy: -385.392
where: short stacking energy: -153.484
Base-Backbone interact. energy: -0.000
local terms energy: -149.885016
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -22.521
flat angles C4'-P-C4' energy: -35.494
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -531.857758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.857758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.120709 (E_RNA)
where:
Base-Base interactions energy: -379.314
where: short stacking energy: -152.992
Base-Backbone interact. energy: -0.002
local terms energy: -152.804373
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -524.894537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.894537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.528040 (E_RNA)
where:
Base-Base interactions energy: -382.460
where: short stacking energy: -154.534
Base-Backbone interact. energy: -0.004
local terms energy: -143.198622
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -519.794015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.794015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.647441 (E_RNA)
where:
Base-Base interactions energy: -376.985
where: short stacking energy: -140.496
Base-Backbone interact. energy: -0.323
local terms energy: -143.338987
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -47.786
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: 48
Temperature: 1.250000
Total energy: -493.579422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.812275 (E_RNA)
where:
Base-Base interactions energy: -372.168
where: short stacking energy: -132.838
Base-Backbone interact. energy: -0.710
local terms energy: -120.985495
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -21.125
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -42.028
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -420.512638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082841 (E_RNA)
where:
Base-Base interactions energy: -303.226
where: short stacking energy: -111.595
Base-Backbone interact. energy: 0.851
local terms energy: -124.138376
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -24.773
flat angles C4'-P-C4' energy: -22.918
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -32.196
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -381.778283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.778283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.205095 (E_RNA)
where:
Base-Base interactions energy: -288.484
where: short stacking energy: -106.457
Base-Backbone interact. energy: -0.748
local terms energy: -107.973100
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -25.135
flat angles C4'-P-C4' energy: -12.471
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -31.561
Dist. restrs. and SS energy: 15.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -562.022724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.022724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.530109 (E_RNA)
where:
Base-Base interactions energy: -401.503
where: short stacking energy: -165.930
Base-Backbone interact. energy: -0.008
local terms energy: -161.018505
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -33.211
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -47.904
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: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -553.742423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.828833 (E_RNA)
where:
Base-Base interactions energy: -384.987
where: short stacking energy: -154.680
Base-Backbone interact. energy: -0.002
local terms energy: -169.310904
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -49.891
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -543.647235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.053630 (E_RNA)
where:
Base-Base interactions energy: -396.982
where: short stacking energy: -158.152
Base-Backbone interact. energy: -0.004
local terms energy: -147.067342
where:
bonds (distance) C4'-P energy: -18.646
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -33.469
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -537.776389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.935428 (E_RNA)
where:
Base-Base interactions energy: -383.728
where: short stacking energy: -150.117
Base-Backbone interact. energy: -0.017
local terms energy: -154.190826
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -532.194279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.194279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.449835 (E_RNA)
where:
Base-Base interactions energy: -386.186
where: short stacking energy: -150.478
Base-Backbone interact. energy: -0.141
local terms energy: -146.122643
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -44.853
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: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -523.400255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.400255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.677282 (E_RNA)
where:
Base-Base interactions energy: -391.004
where: short stacking energy: -153.444
Base-Backbone interact. energy: -0.002
local terms energy: -134.984600
where:
bonds (distance) C4'-P energy: -13.269
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -30.790
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -46.093
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -508.048012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.048012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.351650 (E_RNA)
where:
Base-Base interactions energy: -366.299
where: short stacking energy: -141.514
Base-Backbone interact. energy: -0.001
local terms energy: -142.051526
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -43.463
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: 5
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -481.298194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.298194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.703092 (E_RNA)
where:
Base-Base interactions energy: -348.735
where: short stacking energy: -130.726
Base-Backbone interact. energy: -1.001
local terms energy: -132.768636
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -38.953
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -423.552658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.552658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.833464 (E_RNA)
where:
Base-Base interactions energy: -309.292
where: short stacking energy: -103.842
Base-Backbone interact. energy: -0.780
local terms energy: -116.781199
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -22.941
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -28.893
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -393.556802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.556802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.327864 (E_RNA)
where:
Base-Base interactions energy: -275.351
where: short stacking energy: -114.843
Base-Backbone interact. energy: 0.961
local terms energy: -127.938485
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -37.681
Dist. restrs. and SS energy: 8.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -568.485907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.485907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.802284 (E_RNA)
where:
Base-Base interactions energy: -406.590
where: short stacking energy: -162.527
Base-Backbone interact. energy: -0.003
local terms energy: -162.363997
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -33.026
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: -50.503
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -561.188559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.188559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.342667 (E_RNA)
where:
Base-Base interactions energy: -397.855
where: short stacking energy: -157.740
Base-Backbone interact. energy: -0.000
local terms energy: -163.486900
where:
bonds (distance) C4'-P energy: -30.154
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -27.642
tors. eta vs tors. theta energy: -48.103
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: 8
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -533.932384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.932384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.019323 (E_RNA)
where:
Base-Base interactions energy: -392.003
where: short stacking energy: -152.478
Base-Backbone interact. energy: -0.009
local terms energy: -142.439924
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -536.290430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.290430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.663094 (E_RNA)
where:
Base-Base interactions energy: -377.200
where: short stacking energy: -147.091
Base-Backbone interact. energy: -0.003
local terms energy: -159.459971
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -534.929681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.929681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.385021 (E_RNA)
where:
Base-Base interactions energy: -385.052
where: short stacking energy: -151.419
Base-Backbone interact. energy: -0.057
local terms energy: -150.275580
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -34.241
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -524.166331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.965792 (E_RNA)
where:
Base-Base interactions energy: -375.114
where: short stacking energy: -150.672
Base-Backbone interact. energy: -0.132
local terms energy: -149.720237
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -501.954839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.954839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.251239 (E_RNA)
where:
Base-Base interactions energy: -355.270
where: short stacking energy: -145.018
Base-Backbone interact. energy: -0.025
local terms energy: -146.956160
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -25.219
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -41.956
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -488.189777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.189777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.510871 (E_RNA)
where:
Base-Base interactions energy: -367.664
where: short stacking energy: -136.419
Base-Backbone interact. energy: -0.212
local terms energy: -121.749013
where:
bonds (distance) C4'-P energy: -18.882
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -24.207
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -38.691
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -389.149360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.149360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.652289 (E_RNA)
where:
Base-Base interactions energy: -291.618
where: short stacking energy: -111.284
Base-Backbone interact. energy: 2.171
local terms energy: -111.204921
where:
bonds (distance) C4'-P energy: -15.540
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -22.401
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -30.489
Dist. restrs. and SS energy: 11.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -420.931456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.931456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.085771 (E_RNA)
where:
Base-Base interactions energy: -313.232
where: short stacking energy: -113.190
Base-Backbone interact. energy: -1.549
local terms energy: -109.304998
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -24.973
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -28.881
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -572.561528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.561528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.592459 (E_RNA)
where:
Base-Base interactions energy: -408.644
where: short stacking energy: -162.493
Base-Backbone interact. energy: -0.001
local terms energy: -163.947117
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -49.540
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -552.038992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.038992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.194684 (E_RNA)
where:
Base-Base interactions energy: -397.622
where: short stacking energy: -158.775
Base-Backbone interact. energy: -0.001
local terms energy: -154.571346
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -21.150
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -559.196110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.196110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.455509 (E_RNA)
where:
Base-Base interactions energy: -399.656
where: short stacking energy: -157.042
Base-Backbone interact. energy: -0.289
local terms energy: -159.510133
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -47.200
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: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -547.166254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.166254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.410243 (E_RNA)
where:
Base-Base interactions energy: -391.574
where: short stacking energy: -154.712
Base-Backbone interact. energy: -0.322
local terms energy: -155.514337
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -45.954
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -535.667527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.667527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.921370 (E_RNA)
where:
Base-Base interactions energy: -380.699
where: short stacking energy: -153.582
Base-Backbone interact. energy: -0.006
local terms energy: -155.216300
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -45.245
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -522.369559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.369559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.434760 (E_RNA)
where:
Base-Base interactions energy: -376.818
where: short stacking energy: -145.124
Base-Backbone interact. energy: -0.002
local terms energy: -145.614028
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -27.734
tors. eta vs tors. theta energy: -43.681
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -508.148078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.148078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.432406 (E_RNA)
where:
Base-Base interactions energy: -382.236
where: short stacking energy: -142.120
Base-Backbone interact. energy: -0.002
local terms energy: -126.194243
where:
bonds (distance) C4'-P energy: -9.030
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -43.650
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -484.107585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.271388 (E_RNA)
where:
Base-Base interactions energy: -359.559
where: short stacking energy: -138.724
Base-Backbone interact. energy: -0.317
local terms energy: -126.628866
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -16.324
tors. eta vs tors. theta energy: -38.464
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -399.281076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.281076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.356646 (E_RNA)
where:
Base-Base interactions energy: -283.779
where: short stacking energy: -103.857
Base-Backbone interact. energy: -0.199
local terms energy: -122.378483
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -22.712
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -28.325
Dist. restrs. and SS energy: 7.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -430.391298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.391298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.967002 (E_RNA)
where:
Base-Base interactions energy: -313.845
where: short stacking energy: -112.517
Base-Backbone interact. energy: -0.390
local terms energy: -117.732288
where:
bonds (distance) C4'-P energy: -28.982
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -18.301
flat angles P-C4'-P energy: -15.195
tors. eta vs tors. theta energy: -29.234
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -558.256349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.256349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.536166 (E_RNA)
where:
Base-Base interactions energy: -398.612
where: short stacking energy: -162.277
Base-Backbone interact. energy: -0.018
local terms energy: -159.906123
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -49.754
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: 1
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -556.744263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.744263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.853191 (E_RNA)
where:
Base-Base interactions energy: -406.182
where: short stacking energy: -163.998
Base-Backbone interact. energy: -0.001
local terms energy: -150.669762
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -48.695
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: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -549.111111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.310736 (E_RNA)
where:
Base-Base interactions energy: -392.175
where: short stacking energy: -154.977
Base-Backbone interact. energy: -0.031
local terms energy: -157.105150
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -45.993
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: 52
Temperature: 1.050000
Total energy: -542.816237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.816237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.991316 (E_RNA)
where:
Base-Base interactions energy: -389.311
where: short stacking energy: -153.906
Base-Backbone interact. energy: -0.220
local terms energy: -153.461005
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -519.574057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.574057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.825274 (E_RNA)
where:
Base-Base interactions energy: -368.762
where: short stacking energy: -143.584
Base-Backbone interact. energy: -0.084
local terms energy: -150.979874
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -46.165
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: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -520.797967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.797967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.339984 (E_RNA)
where:
Base-Base interactions energy: -379.808
where: short stacking energy: -147.447
Base-Backbone interact. energy: -0.006
local terms energy: -141.526112
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -43.553
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: 52
Temperature: 1.200000
Total energy: -511.522773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.522773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.050006 (E_RNA)
where:
Base-Base interactions energy: -354.909
where: short stacking energy: -139.948
Base-Backbone interact. energy: -0.015
local terms energy: -157.125696
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -45.846
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -487.069737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.069737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.549711 (E_RNA)
where:
Base-Base interactions energy: -350.076
where: short stacking energy: -127.837
Base-Backbone interact. energy: -0.466
local terms energy: -137.007645
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -41.040
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: 9, replica: 3
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -434.592976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.592976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.191483 (E_RNA)
where:
Base-Base interactions energy: -312.278
where: short stacking energy: -119.824
Base-Backbone interact. energy: 1.670
local terms energy: -125.582811
where:
bonds (distance) C4'-P energy: -21.654
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -36.371
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: 10, replica: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -398.413306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.413306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.213123 (E_RNA)
where:
Base-Base interactions energy: -300.663
where: short stacking energy: -111.375
Base-Backbone interact. energy: -1.136
local terms energy: -108.414160
where:
bonds (distance) C4'-P energy: -19.040
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -6.116
tors. eta vs tors. theta energy: -34.621
Dist. restrs. and SS energy: 11.800 (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: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -557.378683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.378683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.467544 (E_RNA)
where:
Base-Base interactions energy: -393.649
where: short stacking energy: -149.170
Base-Backbone interact. energy: -0.293
local terms energy: -163.559196
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -44.172
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -550.281209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.281209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.714981 (E_RNA)
where:
Base-Base interactions energy: -394.441
where: short stacking energy: -153.936
Base-Backbone interact. energy: -0.002
local terms energy: -156.530928
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -26.996
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -48.990
Dist. restrs. and SS energy: 0.434 (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: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -553.141514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.141514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.429964 (E_RNA)
where:
Base-Base interactions energy: -384.757
where: short stacking energy: -154.493
Base-Backbone interact. energy: -0.239
local terms energy: -168.433092
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -48.878
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: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -543.255237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.255237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.389906 (E_RNA)
where:
Base-Base interactions energy: -392.866
where: short stacking energy: -153.982
Base-Backbone interact. energy: -0.008
local terms energy: -150.515755
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -26.842
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -45.781
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: 10
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -532.311547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.766320 (E_RNA)
where:
Base-Base interactions energy: -383.140
where: short stacking energy: -153.278
Base-Backbone interact. energy: -0.003
local terms energy: -149.622654
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -526.015800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.015800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.558275 (E_RNA)
where:
Base-Base interactions energy: -378.445
where: short stacking energy: -144.421
Base-Backbone interact. energy: -0.054
local terms energy: -148.059342
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -47.596
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: 2
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -511.151668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.151668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.457117 (E_RNA)
where:
Base-Base interactions energy: -362.515
where: short stacking energy: -135.081
Base-Backbone interact. energy: -0.101
local terms energy: -148.841270
where:
bonds (distance) C4'-P energy: -30.467
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -498.775992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.775992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.824361 (E_RNA)
where:
Base-Base interactions energy: -370.607
where: short stacking energy: -139.239
Base-Backbone interact. energy: -0.502
local terms energy: -128.716226
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -24.168
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -39.571
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -415.649082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.649082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.589804 (E_RNA)
where:
Base-Base interactions energy: -290.625
where: short stacking energy: -108.193
Base-Backbone interact. energy: -0.280
local terms energy: -126.684400
where:
bonds (distance) C4'-P energy: -20.358
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -32.981
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -400.983179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.983179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.130917 (E_RNA)
where:
Base-Base interactions energy: -288.072
where: short stacking energy: -110.517
Base-Backbone interact. energy: 1.495
local terms energy: -122.553686
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -36.649
Dist. restrs. and SS energy: 8.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -565.549329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.549329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.720027 (E_RNA)
where:
Base-Base interactions energy: -407.533
where: short stacking energy: -163.467
Base-Backbone interact. energy: -0.001
local terms energy: -159.077744
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -50.918
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -557.380279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.380279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.463731 (E_RNA)
where:
Base-Base interactions energy: -396.224
where: short stacking energy: -153.864
Base-Backbone interact. energy: -0.413
local terms energy: -160.826698
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -47.705
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -545.360901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.360901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.571127 (E_RNA)
where:
Base-Base interactions energy: -382.241
where: short stacking energy: -145.509
Base-Backbone interact. energy: 0.010
local terms energy: -163.339669
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -46.678
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: 54
Temperature: 1.050000
Total energy: -548.022965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.022965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.259968 (E_RNA)
where:
Base-Base interactions energy: -396.207
where: short stacking energy: -160.455
Base-Backbone interact. energy: -0.004
local terms energy: -152.049255
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -19.565
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -47.667
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: 6
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -537.650571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.650571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.141741 (E_RNA)
where:
Base-Base interactions energy: -384.573
where: short stacking energy: -146.661
Base-Backbone interact. energy: -0.125
local terms energy: -153.444201
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -46.925
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: 6, replica: 10
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -515.173697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.173697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.695251 (E_RNA)
where:
Base-Base interactions energy: -371.321
where: short stacking energy: -148.150
Base-Backbone interact. energy: -0.003
local terms energy: -144.371211
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -46.825
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: 7, replica: 2
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -516.400487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.958364 (E_RNA)
where:
Base-Base interactions energy: -368.301
where: short stacking energy: -139.358
Base-Backbone interact. energy: -0.001
local terms energy: -148.655937
where:
bonds (distance) C4'-P energy: -14.390
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -48.611
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: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -478.687396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.284061 (E_RNA)
where:
Base-Base interactions energy: -345.157
where: short stacking energy: -125.106
Base-Backbone interact. energy: 1.116
local terms energy: -138.509982
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -23.883
flat angles C4'-P-C4' energy: -25.019
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -39.917
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -411.295671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.295671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.018423 (E_RNA)
where:
Base-Base interactions energy: -291.847
where: short stacking energy: -108.351
Base-Backbone interact. energy: 0.201
local terms energy: -127.372213
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -35.240
Dist. restrs. and SS energy: 7.723 (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: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -418.714062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.714062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.401181 (E_RNA)
where:
Base-Base interactions energy: -309.808
where: short stacking energy: -106.632
Base-Backbone interact. energy: 1.693
local terms energy: -113.513171
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -20.883
flat angles P-C4'-P energy: -16.174
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -571.380742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.380742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.563740 (E_RNA)
where:
Base-Base interactions energy: -395.105
where: short stacking energy: -158.847
Base-Backbone interact. energy: -0.000
local terms energy: -176.458877
where:
bonds (distance) C4'-P energy: -33.819
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -28.654
tors. eta vs tors. theta energy: -51.419
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: 1
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -557.854155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.854155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.033200 (E_RNA)
where:
Base-Base interactions energy: -395.761
where: short stacking energy: -154.568
Base-Backbone interact. energy: -0.016
local terms energy: -162.255692
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -35.289
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -48.735
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: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -553.419708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.419708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.677487 (E_RNA)
where:
Base-Base interactions energy: -388.611
where: short stacking energy: -153.407
Base-Backbone interact. energy: -0.004
local terms energy: -165.062586
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -51.237
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -553.648459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.648459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.829421 (E_RNA)
where:
Base-Base interactions energy: -391.304
where: short stacking energy: -153.055
Base-Backbone interact. energy: -0.334
local terms energy: -162.191151
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -50.832
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: 55
Temperature: 1.100000
Total energy: -522.903908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.183742 (E_RNA)
where:
Base-Base interactions energy: -376.043
where: short stacking energy: -147.582
Base-Backbone interact. energy: -0.034
local terms energy: -147.106269
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -44.981
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -530.665091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.894849 (E_RNA)
where:
Base-Base interactions energy: -377.317
where: short stacking energy: -147.580
Base-Backbone interact. energy: -0.001
local terms energy: -153.577733
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -46.943
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: 2
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -509.762332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.762332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.940675 (E_RNA)
where:
Base-Base interactions energy: -372.429
where: short stacking energy: -146.023
Base-Backbone interact. energy: -0.001
local terms energy: -137.510878
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -45.324
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -481.969936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.969936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.119823 (E_RNA)
where:
Base-Base interactions energy: -345.403
where: short stacking energy: -127.531
Base-Backbone interact. energy: -0.637
local terms energy: -138.022429
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -18.206
tors. eta vs tors. theta energy: -40.782
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -392.593260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.593260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.032476 (E_RNA)
where:
Base-Base interactions energy: -285.250
where: short stacking energy: -107.425
Base-Backbone interact. energy: -0.376
local terms energy: -111.406441
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -26.764
Dist. restrs. and SS energy: 4.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -417.159511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.159511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.119059 (E_RNA)
where:
Base-Base interactions energy: -301.704
where: short stacking energy: -111.544
Base-Backbone interact. energy: 0.327
local terms energy: -119.742002
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -19.494
flat angles C4'-P-C4' energy: -24.868
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -31.746
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -566.428344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.428344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.739832 (E_RNA)
where:
Base-Base interactions energy: -403.000
where: short stacking energy: -160.163
Base-Backbone interact. energy: -0.004
local terms energy: -165.685053
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -562.277317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.277317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.513508 (E_RNA)
where:
Base-Base interactions energy: -404.722
where: short stacking energy: -162.566
Base-Backbone interact. energy: -0.588
local terms energy: -157.400935
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -49.608
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -543.251761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.251761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.464109 (E_RNA)
where:
Base-Base interactions energy: -392.343
where: short stacking energy: -157.132
Base-Backbone interact. energy: -0.018
local terms energy: -151.103842
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -48.712
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: 9
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -545.243891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.243891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.328727 (E_RNA)
where:
Base-Base interactions energy: -385.506
where: short stacking energy: -148.269
Base-Backbone interact. energy: -0.000
local terms energy: -160.814862
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -33.724
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -46.579
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -532.054752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.054752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.513020 (E_RNA)
where:
Base-Base interactions energy: -383.086
where: short stacking energy: -150.977
Base-Backbone interact. energy: -0.606
local terms energy: -148.821106
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -20.947
flat angles C4'-P-C4' energy: -35.689
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -46.353
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: 6
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -525.106827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.106827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.120613 (E_RNA)
where:
Base-Base interactions energy: -375.606
where: short stacking energy: -144.545
Base-Backbone interact. energy: 0.529
local terms energy: -150.043538
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -44.045
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: 7, replica: 5
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -492.240559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.240559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.790008 (E_RNA)
where:
Base-Base interactions energy: -361.895
where: short stacking energy: -136.027
Base-Backbone interact. energy: -0.125
local terms energy: -132.891478
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -40.846
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -514.235025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.235025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.486081 (E_RNA)
where:
Base-Base interactions energy: -378.774
where: short stacking energy: -146.603
Base-Backbone interact. energy: -0.001
local terms energy: -135.711098
where:
bonds (distance) C4'-P energy: -12.305
bonds (distance) P-C4' energy: -19.065
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -47.578
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -441.408674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.408674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.223912 (E_RNA)
where:
Base-Base interactions energy: -316.076
where: short stacking energy: -122.091
Base-Backbone interact. energy: -0.954
local terms energy: -126.193536
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -15.710
tors. eta vs tors. theta energy: -33.641
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: 10, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -408.471883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.471883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.081934 (E_RNA)
where:
Base-Base interactions energy: -283.507
where: short stacking energy: -110.500
Base-Backbone interact. energy: -0.455
local terms energy: -128.120467
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -31.965
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -564.886033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.886033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.109678 (E_RNA)
where:
Base-Base interactions energy: -404.750
where: short stacking energy: -164.286
Base-Backbone interact. energy: -0.176
local terms energy: -160.184014
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -559.606644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.807268 (E_RNA)
where:
Base-Base interactions energy: -395.392
where: short stacking energy: -153.968
Base-Backbone interact. energy: -0.008
local terms energy: -164.407698
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -50.655
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: 1
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -552.287257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.287257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.785412 (E_RNA)
where:
Base-Base interactions energy: -394.454
where: short stacking energy: -155.426
Base-Backbone interact. energy: -0.017
local terms energy: -158.314247
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -51.195
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -540.247269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.247269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.060334 (E_RNA)
where:
Base-Base interactions energy: -382.332
where: short stacking energy: -154.018
Base-Backbone interact. energy: -0.011
local terms energy: -158.717341
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -48.772
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -530.792206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.792206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.169648 (E_RNA)
where:
Base-Base interactions energy: -379.898
where: short stacking energy: -152.069
Base-Backbone interact. energy: -0.173
local terms energy: -151.098158
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -48.265
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: 6
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -508.866156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.866156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.833185 (E_RNA)
where:
Base-Base interactions energy: -356.473
where: short stacking energy: -138.381
Base-Backbone interact. energy: -0.003
local terms energy: -157.869215
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -47.482
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -485.188362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.188362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.876315 (E_RNA)
where:
Base-Base interactions energy: -356.254
where: short stacking energy: -132.206
Base-Backbone interact. energy: 0.065
local terms energy: -129.687340
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -39.585
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: 2
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -504.150117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.150117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.743092 (E_RNA)
where:
Base-Base interactions energy: -361.379
where: short stacking energy: -139.894
Base-Backbone interact. energy: -0.008
local terms energy: -143.356583
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -43.670
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -429.041568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.041568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.595557 (E_RNA)
where:
Base-Base interactions energy: -307.001
where: short stacking energy: -113.838
Base-Backbone interact. energy: 1.519
local terms energy: -125.113155
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -32.945
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -385.142187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.142187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.881725 (E_RNA)
where:
Base-Base interactions energy: -273.137
where: short stacking energy: -101.266
Base-Backbone interact. energy: -0.430
local terms energy: -117.315191
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -14.091
tors. eta vs tors. theta energy: -34.444
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -562.996441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.996441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.039885 (E_RNA)
where:
Base-Base interactions energy: -404.604
where: short stacking energy: -161.709
Base-Backbone interact. energy: -0.004
local terms energy: -158.431491
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -46.988
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: 8
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -564.213009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.213009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.270070 (E_RNA)
where:
Base-Base interactions energy: -401.032
where: short stacking energy: -157.361
Base-Backbone interact. energy: -0.001
local terms energy: -163.237751
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -50.489
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: 10
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -547.755872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.755872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.960071 (E_RNA)
where:
Base-Base interactions energy: -395.297
where: short stacking energy: -154.089
Base-Backbone interact. energy: 0.133
local terms energy: -152.795786
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -24.243
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -46.969
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: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -545.328042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.725901 (E_RNA)
where:
Base-Base interactions energy: -393.358
where: short stacking energy: -154.436
Base-Backbone interact. energy: -0.004
local terms energy: -153.556151
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -535.276771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.276771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.745350 (E_RNA)
where:
Base-Base interactions energy: -379.842
where: short stacking energy: -149.763
Base-Backbone interact. energy: -0.114
local terms energy: -155.788932
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -44.396
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -534.184641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.184641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.237839 (E_RNA)
where:
Base-Base interactions energy: -384.568
where: short stacking energy: -152.119
Base-Backbone interact. energy: -0.002
local terms energy: -151.579058
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -22.698
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -46.415
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -530.335917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.335917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.677494 (E_RNA)
where:
Base-Base interactions energy: -384.940
where: short stacking energy: -153.237
Base-Backbone interact. energy: -0.002
local terms energy: -145.734851
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -493.141405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.141405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.541710 (E_RNA)
where:
Base-Base interactions energy: -366.297
where: short stacking energy: -138.175
Base-Backbone interact. energy: 0.024
local terms energy: -129.026860
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -16.436
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -39.871
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -443.032779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.032779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.991906 (E_RNA)
where:
Base-Base interactions energy: -318.588
where: short stacking energy: -123.610
Base-Backbone interact. energy: 3.144
local terms energy: -128.547556
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -37.961
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -381.900418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.900418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.008884 (E_RNA)
where:
Base-Base interactions energy: -288.587
where: short stacking energy: -109.744
Base-Backbone interact. energy: -0.430
local terms energy: -98.991810
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -21.655
flat angles P-C4'-P energy: -6.365
tors. eta vs tors. theta energy: -32.046
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -563.096328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.096328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.622522 (E_RNA)
where:
Base-Base interactions energy: -400.537
where: short stacking energy: -155.771
Base-Backbone interact. energy: -0.005
local terms energy: -163.079935
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -34.896
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -47.268
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -551.646962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.646962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.735634 (E_RNA)
where:
Base-Base interactions energy: -398.791
where: short stacking energy: -152.396
Base-Backbone interact. energy: -0.162
local terms energy: -152.781830
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -48.048
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: 59
Temperature: 1.000000
Total energy: -551.853502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.509422 (E_RNA)
where:
Base-Base interactions energy: -387.877
where: short stacking energy: -155.169
Base-Backbone interact. energy: -0.005
local terms energy: -164.628142
where:
bonds (distance) C4'-P energy: -32.030
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -48.858
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: 9
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -547.213813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.213813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.418977 (E_RNA)
where:
Base-Base interactions energy: -392.805
where: short stacking energy: -157.736
Base-Backbone interact. energy: -0.041
local terms energy: -154.572392
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -47.094
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: 59
Temperature: 1.100000
Total energy: -533.803567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.880956 (E_RNA)
where:
Base-Base interactions energy: -385.575
where: short stacking energy: -148.315
Base-Backbone interact. energy: -0.001
local terms energy: -148.304884
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -22.220
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -47.086
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: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -524.581188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.581188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.916860 (E_RNA)
where:
Base-Base interactions energy: -385.164
where: short stacking energy: -154.422
Base-Backbone interact. energy: -0.003
local terms energy: -140.406871
where:
bonds (distance) C4'-P energy: -14.489
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -26.602
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -46.065
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -521.715101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.715101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.959409 (E_RNA)
where:
Base-Base interactions energy: -379.554
where: short stacking energy: -148.030
Base-Backbone interact. energy: -0.008
local terms energy: -142.397222
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -44.899
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: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -488.003907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.003907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.243174 (E_RNA)
where:
Base-Base interactions energy: -360.201
where: short stacking energy: -140.528
Base-Backbone interact. energy: -0.450
local terms energy: -132.696909
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -19.385
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -18.453
tors. eta vs tors. theta energy: -42.683
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.104 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -430.758619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.471820 (E_RNA)
where:
Base-Base interactions energy: -323.687
where: short stacking energy: -116.749
Base-Backbone interact. energy: -0.665
local terms energy: -110.120126
where:
bonds (distance) C4'-P energy: -17.786
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -30.510
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -363.533166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.533166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.608999 (E_RNA)
where:
Base-Base interactions energy: -269.418
where: short stacking energy: -100.156
Base-Backbone interact. energy: -1.840
local terms energy: -102.350981
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -25.784
Dist. restrs. and SS energy: 10.076 (S_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: 60
Temperature: 0.900000
Total energy: -564.104855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.104855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.695707 (E_RNA)
where:
Base-Base interactions energy: -398.133
where: short stacking energy: -160.972
Base-Backbone interact. energy: 0.922
local terms energy: -167.484178
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -49.314
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: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -553.201639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.201639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.402970 (E_RNA)
where:
Base-Base interactions energy: -398.386
where: short stacking energy: -156.217
Base-Backbone interact. energy: -0.126
local terms energy: -154.890461
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -46.856
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: 9
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -554.695422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.695422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.021318 (E_RNA)
where:
Base-Base interactions energy: -402.432
where: short stacking energy: -156.754
Base-Backbone interact. energy: -0.003
local terms energy: -152.586375
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -535.085727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.085727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.281290 (E_RNA)
where:
Base-Base interactions energy: -386.311
where: short stacking energy: -157.463
Base-Backbone interact. energy: -0.898
local terms energy: -148.071920
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -46.913
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -532.975262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.118305 (E_RNA)
where:
Base-Base interactions energy: -395.661
where: short stacking energy: -153.279
Base-Backbone interact. energy: -0.063
local terms energy: -137.549834
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -516.059638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.059638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.935555 (E_RNA)
where:
Base-Base interactions energy: -370.142
where: short stacking energy: -142.378
Base-Backbone interact. energy: -0.661
local terms energy: -146.448150
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -46.437
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -528.218760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.218760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.404636 (E_RNA)
where:
Base-Base interactions energy: -382.825
where: short stacking energy: -147.094
Base-Backbone interact. energy: -0.006
local terms energy: -145.574068
where:
bonds (distance) C4'-P energy: -18.968
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -26.172
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -49.658
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -475.980266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.980266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.710713 (E_RNA)
where:
Base-Base interactions energy: -346.769
where: short stacking energy: -129.795
Base-Backbone interact. energy: -1.315
local terms energy: -131.626776
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -18.370
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -39.525
Dist. restrs. and SS energy: 3.730 (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: 3
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -440.535269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.535269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.246204 (E_RNA)
where:
Base-Base interactions energy: -324.145
where: short stacking energy: -121.289
Base-Backbone interact. energy: 0.144
local terms energy: -117.244921
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -13.961
tors. eta vs tors. theta energy: -33.589
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: 10, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -359.477688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.353407 (E_RNA)
where:
Base-Base interactions energy: -261.792
where: short stacking energy: -105.062
Base-Backbone interact. energy: -0.782
local terms energy: -104.778648
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -5.993
tors. eta vs tors. theta energy: -29.889
Dist. restrs. and SS energy: 7.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -569.075184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.075184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.368012 (E_RNA)
where:
Base-Base interactions energy: -393.698
where: short stacking energy: -155.171
Base-Backbone interact. energy: -0.724
local terms energy: -174.945950
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -33.916
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -49.310
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: 9
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -554.504877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.504877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.598585 (E_RNA)
where:
Base-Base interactions energy: -392.379
where: short stacking energy: -151.032
Base-Backbone interact. energy: 0.490
local terms energy: -162.710009
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -47.411
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: 7
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -554.128621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.128621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.188669 (E_RNA)
where:
Base-Base interactions energy: -387.147
where: short stacking energy: -154.712
Base-Backbone interact. energy: -0.008
local terms energy: -167.033416
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -51.244
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: 8
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -538.345020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.345020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.775498 (E_RNA)
where:
Base-Base interactions energy: -385.413
where: short stacking energy: -150.426
Base-Backbone interact. energy: -0.266
local terms energy: -153.096468
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -45.621
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -544.554066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.554066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.150034 (E_RNA)
where:
Base-Base interactions energy: -389.465
where: short stacking energy: -161.203
Base-Backbone interact. energy: -0.004
local terms energy: -156.239036
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -50.123
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -524.525040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.525040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.660997 (E_RNA)
where:
Base-Base interactions energy: -373.044
where: short stacking energy: -149.627
Base-Backbone interact. energy: -0.159
local terms energy: -153.618707
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -521.324060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.324060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.748398 (E_RNA)
where:
Base-Base interactions energy: -373.528
where: short stacking energy: -145.002
Base-Backbone interact. energy: -0.012
local terms energy: -148.208199
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -39.946
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: 8, replica: 3
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -447.608456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.921945 (E_RNA)
where:
Base-Base interactions energy: -320.941
where: short stacking energy: -128.843
Base-Backbone interact. energy: -0.487
local terms energy: -128.493929
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -33.155
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -470.441234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.441234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.658274 (E_RNA)
where:
Base-Base interactions energy: -347.321
where: short stacking energy: -121.828
Base-Backbone interact. energy: -0.176
local terms energy: -123.161009
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -21.546
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: -40.771
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: 10, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -377.137833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.137833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.505870 (E_RNA)
where:
Base-Base interactions energy: -279.332
where: short stacking energy: -104.542
Base-Backbone interact. energy: -0.336
local terms energy: -103.837926
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -21.669
flat angles P-C4'-P energy: -10.446
tors. eta vs tors. theta energy: -28.399
Dist. restrs. and SS energy: 6.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -567.543653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.543653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.589931 (E_RNA)
where:
Base-Base interactions energy: -398.621
where: short stacking energy: -161.135
Base-Backbone interact. energy: -0.004
local terms energy: -168.965425
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -35.338
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -559.245705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.245705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.289279 (E_RNA)
where:
Base-Base interactions energy: -400.320
where: short stacking energy: -158.343
Base-Backbone interact. energy: -0.001
local terms energy: -158.968516
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -24.771
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -50.213
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -546.119817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.119817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.519504 (E_RNA)
where:
Base-Base interactions energy: -396.027
where: short stacking energy: -149.419
Base-Backbone interact. energy: -0.044
local terms energy: -150.447701
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -22.401
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -46.381
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: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -542.700777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.700777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.228883 (E_RNA)
where:
Base-Base interactions energy: -389.921
where: short stacking energy: -156.653
Base-Backbone interact. energy: -0.013
local terms energy: -153.295514
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -49.112
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: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -532.476297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.819990 (E_RNA)
where:
Base-Base interactions energy: -378.738
where: short stacking energy: -145.824
Base-Backbone interact. energy: -0.047
local terms energy: -154.035305
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -530.456163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.456163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.585175 (E_RNA)
where:
Base-Base interactions energy: -386.464
where: short stacking energy: -151.360
Base-Backbone interact. energy: -0.001
local terms energy: -144.120194
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -508.116900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.116900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.594518 (E_RNA)
where:
Base-Base interactions energy: -366.433
where: short stacking energy: -140.100
Base-Backbone interact. energy: -0.010
local terms energy: -142.151387
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -45.899
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: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -446.839384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.839384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.584222 (E_RNA)
where:
Base-Base interactions energy: -322.516
where: short stacking energy: -117.495
Base-Backbone interact. energy: -0.232
local terms energy: -128.835977
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -32.230
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -465.123259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.123259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.502943 (E_RNA)
where:
Base-Base interactions energy: -327.976
where: short stacking energy: -120.029
Base-Backbone interact. energy: 1.706
local terms energy: -140.233090
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -39.816
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -416.506315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.506315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.418561 (E_RNA)
where:
Base-Base interactions energy: -299.630
where: short stacking energy: -114.380
Base-Backbone interact. energy: -0.569
local terms energy: -117.219838
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -34.848
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -565.375648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.375648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.708584 (E_RNA)
where:
Base-Base interactions energy: -405.154
where: short stacking energy: -165.600
Base-Backbone interact. energy: -0.001
local terms energy: -160.552922
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -30.179
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -48.488
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: 8
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -561.141005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.141005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.454347 (E_RNA)
where:
Base-Base interactions energy: -400.536
where: short stacking energy: -156.512
Base-Backbone interact. energy: -0.002
local terms energy: -160.915724
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -49.371
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: 9
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -549.679335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.847573 (E_RNA)
where:
Base-Base interactions energy: -397.489
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.001
local terms energy: -152.356789
where:
bonds (distance) C4'-P energy: -21.146
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -46.834
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: 1
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -530.087867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.087867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.072983 (E_RNA)
where:
Base-Base interactions energy: -379.959
where: short stacking energy: -152.332
Base-Backbone interact. energy: -0.233
local terms energy: -150.880842
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -531.488947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.488947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.813236 (E_RNA)
where:
Base-Base interactions energy: -378.065
where: short stacking energy: -146.469
Base-Backbone interact. energy: -0.002
local terms energy: -153.745668
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -530.308645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.728989 (E_RNA)
where:
Base-Base interactions energy: -392.913
where: short stacking energy: -158.518
Base-Backbone interact. energy: -0.006
local terms energy: -137.809957
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -19.540
flat angles C4'-P-C4' energy: -26.998
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -516.935296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.935296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.192606 (E_RNA)
where:
Base-Base interactions energy: -373.941
where: short stacking energy: -147.311
Base-Backbone interact. energy: -0.021
local terms energy: -143.230278
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -471.593989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.593989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.463618 (E_RNA)
where:
Base-Base interactions energy: -343.830
where: short stacking energy: -134.266
Base-Backbone interact. energy: -0.531
local terms energy: -134.083508
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -36.566
Dist. restrs. and SS energy: 3.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -428.161238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.161238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.541547 (E_RNA)
where:
Base-Base interactions energy: -307.797
where: short stacking energy: -117.422
Base-Backbone interact. energy: 0.013
local terms energy: -123.758344
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -24.932
flat angles C4'-P-C4' energy: -24.557
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -30.879
Dist. restrs. and SS energy: 3.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -479.494088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.494088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.948903 (E_RNA)
where:
Base-Base interactions energy: -349.667
where: short stacking energy: -133.861
Base-Backbone interact. energy: -0.226
local terms energy: -130.055730
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -26.055
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -38.014
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -561.465158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.465158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.584149 (E_RNA)
where:
Base-Base interactions energy: -399.628
where: short stacking energy: -156.882
Base-Backbone interact. energy: -0.122
local terms energy: -161.833791
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -48.211
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: 10
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -555.009044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.009044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.046675 (E_RNA)
where:
Base-Base interactions energy: -402.446
where: short stacking energy: -158.255
Base-Backbone interact. energy: -0.006
local terms energy: -152.595583
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -25.354
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -49.943
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: 1
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -542.731146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.731146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.013747 (E_RNA)
where:
Base-Base interactions energy: -395.171
where: short stacking energy: -153.813
Base-Backbone interact. energy: -0.003
local terms energy: -147.840476
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -44.795
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -544.720605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.720605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.827607 (E_RNA)
where:
Base-Base interactions energy: -391.201
where: short stacking energy: -146.034
Base-Backbone interact. energy: -0.010
local terms energy: -153.752524
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -544.077785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.077785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.156557 (E_RNA)
where:
Base-Base interactions energy: -387.536
where: short stacking energy: -145.981
Base-Backbone interact. energy: -0.141
local terms energy: -156.479787
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -47.649
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: 6, replica: 7
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -531.200313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.200313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.018697 (E_RNA)
where:
Base-Base interactions energy: -379.923
where: short stacking energy: -153.906
Base-Backbone interact. energy: -0.209
local terms energy: -151.886120
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -48.023
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: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -524.633205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.633205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.953859 (E_RNA)
where:
Base-Base interactions energy: -379.123
where: short stacking energy: -143.887
Base-Backbone interact. energy: -0.014
local terms energy: -145.816833
where:
bonds (distance) C4'-P energy: -18.898
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -451.678086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.477504 (E_RNA)
where:
Base-Base interactions energy: -333.280
where: short stacking energy: -125.296
Base-Backbone interact. energy: 0.222
local terms energy: -123.641709
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -21.917
flat angles C4'-P-C4' energy: -24.825
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -39.620
Dist. restrs. and SS energy: 4.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -454.020646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.813374 (E_RNA)
where:
Base-Base interactions energy: -326.868
where: short stacking energy: -112.919
Base-Backbone interact. energy: -0.333
local terms energy: -128.536051
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -34.999
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -429.584790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.584790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.838851 (E_RNA)
where:
Base-Base interactions energy: -304.245
where: short stacking energy: -110.355
Base-Backbone interact. energy: -2.158
local terms energy: -127.435936
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -32.795
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -568.128407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.128407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.438843 (E_RNA)
where:
Base-Base interactions energy: -402.508
where: short stacking energy: -162.093
Base-Backbone interact. energy: -0.280
local terms energy: -165.651316
where:
bonds (distance) C4'-P energy: -24.022
bonds (distance) P-C4' energy: -31.901
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -50.971
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -558.663923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.663923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.019703 (E_RNA)
where:
Base-Base interactions energy: -399.923
where: short stacking energy: -164.382
Base-Backbone interact. energy: -0.042
local terms energy: -159.896910
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -28.255
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -47.516
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -542.683215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.161594 (E_RNA)
where:
Base-Base interactions energy: -394.176
where: short stacking energy: -154.974
Base-Backbone interact. energy: -0.130
local terms energy: -148.855241
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -48.663
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: 65
Temperature: 1.050000
Total energy: -548.172853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.172853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.520969 (E_RNA)
where:
Base-Base interactions energy: -389.191
where: short stacking energy: -154.092
Base-Backbone interact. energy: -0.003
local terms energy: -159.327210
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -34.962
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -51.302
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: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -539.279766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.490761 (E_RNA)
where:
Base-Base interactions energy: -384.287
where: short stacking energy: -148.999
Base-Backbone interact. energy: 0.861
local terms energy: -156.691310
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -527.688371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.688371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.823670 (E_RNA)
where:
Base-Base interactions energy: -384.614
where: short stacking energy: -155.288
Base-Backbone interact. energy: -0.264
local terms energy: -142.945295
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -522.182810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.182810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.787814 (E_RNA)
where:
Base-Base interactions energy: -377.776
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.007
local terms energy: -145.654098
where:
bonds (distance) C4'-P energy: -22.305
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -486.691880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.691880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.814753 (E_RNA)
where:
Base-Base interactions energy: -362.640
where: short stacking energy: -142.351
Base-Backbone interact. energy: -0.661
local terms energy: -123.513448
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -22.492
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -39.140
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: 9, replica: 5
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -472.455146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.455146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.176463 (E_RNA)
where:
Base-Base interactions energy: -346.516
where: short stacking energy: -138.962
Base-Backbone interact. energy: -0.962
local terms energy: -125.698460
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -22.174
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -42.593
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -442.697306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.697306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.231318 (E_RNA)
where:
Base-Base interactions energy: -319.370
where: short stacking energy: -120.349
Base-Backbone interact. energy: -0.960
local terms energy: -123.901156
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -33.163
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -562.808957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.808957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.020898 (E_RNA)
where:
Base-Base interactions energy: -403.831
where: short stacking energy: -160.385
Base-Backbone interact. energy: -0.000
local terms energy: -159.189738
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -49.107
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -561.080552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.080552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.196582 (E_RNA)
where:
Base-Base interactions energy: -398.708
where: short stacking energy: -162.216
Base-Backbone interact. energy: -0.011
local terms energy: -162.805223
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -51.545
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -556.892801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.892801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.052929 (E_RNA)
where:
Base-Base interactions energy: -392.879
where: short stacking energy: -155.761
Base-Backbone interact. energy: -0.000
local terms energy: -164.173564
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -49.128
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: 10
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -542.711478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.957918 (E_RNA)
where:
Base-Base interactions energy: -393.760
where: short stacking energy: -156.772
Base-Backbone interact. energy: -0.006
local terms energy: -149.191360
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -530.577881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.577881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.440584 (E_RNA)
where:
Base-Base interactions energy: -380.556
where: short stacking energy: -156.570
Base-Backbone interact. energy: -0.019
local terms energy: -150.865314
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -44.981
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: 6, replica: 6
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -523.782924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.782924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.120387 (E_RNA)
where:
Base-Base interactions energy: -375.702
where: short stacking energy: -147.282
Base-Backbone interact. energy: -0.004
local terms energy: -148.414030
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -523.683794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.923403 (E_RNA)
where:
Base-Base interactions energy: -378.401
where: short stacking energy: -149.279
Base-Backbone interact. energy: -0.075
local terms energy: -145.447258
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -48.224
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: 8, replica: 4
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -478.868727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.343565 (E_RNA)
where:
Base-Base interactions energy: -353.710
where: short stacking energy: -135.275
Base-Backbone interact. energy: -0.294
local terms energy: -125.338968
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -20.850
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -38.312
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -465.759764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.759764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.458361 (E_RNA)
where:
Base-Base interactions energy: -340.023
where: short stacking energy: -132.079
Base-Backbone interact. energy: -0.174
local terms energy: -126.459893
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -38.381
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -427.415464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.415464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.767019 (E_RNA)
where:
Base-Base interactions energy: -314.892
where: short stacking energy: -118.517
Base-Backbone interact. energy: 0.950
local terms energy: -114.825266
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -22.419
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -29.477
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: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -569.092237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.092237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.149196 (E_RNA)
where:
Base-Base interactions energy: -408.699
where: short stacking energy: -162.196
Base-Backbone interact. energy: -0.575
local terms energy: -160.237527
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -48.294
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -549.951605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.951605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.107464 (E_RNA)
where:
Base-Base interactions energy: -398.753
where: short stacking energy: -158.564
Base-Backbone interact. energy: -0.239
local terms energy: -151.115527
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -550.910891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.910891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.205308 (E_RNA)
where:
Base-Base interactions energy: -399.980
where: short stacking energy: -160.448
Base-Backbone interact. energy: -0.001
local terms energy: -152.276012
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -546.052675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.052675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.295766 (E_RNA)
where:
Base-Base interactions energy: -391.042
where: short stacking energy: -152.296
Base-Backbone interact. energy: -0.251
local terms energy: -155.003147
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -50.507
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: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -530.497533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.497533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.798055 (E_RNA)
where:
Base-Base interactions energy: -371.438
where: short stacking energy: -150.553
Base-Backbone interact. energy: -0.002
local terms energy: -159.369315
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.301 (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: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -518.621637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.214801 (E_RNA)
where:
Base-Base interactions energy: -370.126
where: short stacking energy: -146.819
Base-Backbone interact. energy: -0.299
local terms energy: -148.789472
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -49.662
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: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -521.168483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.168483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.733041 (E_RNA)
where:
Base-Base interactions energy: -374.475
where: short stacking energy: -152.331
Base-Backbone interact. energy: -0.002
local terms energy: -147.405232
where:
bonds (distance) C4'-P energy: -22.301
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 0.565 (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: 4
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -480.248353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.248353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.956080 (E_RNA)
where:
Base-Base interactions energy: -353.543
where: short stacking energy: -140.895
Base-Backbone interact. energy: -0.310
local terms energy: -127.102685
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -7.005
tors. eta vs tors. theta energy: -41.340
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -472.521047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.521047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.799191 (E_RNA)
where:
Base-Base interactions energy: -341.959
where: short stacking energy: -127.674
Base-Backbone interact. energy: -0.423
local terms energy: -130.684207
where:
bonds (distance) C4'-P energy: -17.086
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -42.869
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -437.496133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.496133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.088409 (E_RNA)
where:
Base-Base interactions energy: -312.684
where: short stacking energy: -121.173
Base-Backbone interact. energy: 2.685
local terms energy: -129.638457
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -33.349
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -560.996258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.996258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.333810 (E_RNA)
where:
Base-Base interactions energy: -401.620
where: short stacking energy: -165.428
Base-Backbone interact. energy: -0.028
local terms energy: -159.685673
where:
bonds (distance) C4'-P energy: -20.177
bonds (distance) P-C4' energy: -30.636
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -27.141
tors. eta vs tors. theta energy: -48.688
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -564.421190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.421190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.732489 (E_RNA)
where:
Base-Base interactions energy: -413.313
where: short stacking energy: -163.526
Base-Backbone interact. energy: -0.001
local terms energy: -151.419023
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -21.103
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -49.077
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: 68
Temperature: 1.000000
Total energy: -558.498149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.498149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.054726 (E_RNA)
where:
Base-Base interactions energy: -401.011
where: short stacking energy: -159.689
Base-Backbone interact. energy: -0.013
local terms energy: -158.030322
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -540.560523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.560523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.082579 (E_RNA)
where:
Base-Base interactions energy: -389.459
where: short stacking energy: -151.907
Base-Backbone interact. energy: -0.004
local terms energy: -151.619278
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -48.229
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: 2
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -520.671863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.671863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.246066 (E_RNA)
where:
Base-Base interactions energy: -369.114
where: short stacking energy: -146.380
Base-Backbone interact. energy: -0.007
local terms energy: -152.125046
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -46.301
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -524.221963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.360587 (E_RNA)
where:
Base-Base interactions energy: -379.564
where: short stacking energy: -152.800
Base-Backbone interact. energy: -0.043
local terms energy: -146.130536
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -26.651
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -46.884
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -529.609419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.609419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.149217 (E_RNA)
where:
Base-Base interactions energy: -378.308
where: short stacking energy: -146.514
Base-Backbone interact. energy: -0.002
local terms energy: -152.298006
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -46.631
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -486.089908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.679926 (E_RNA)
where:
Base-Base interactions energy: -345.322
where: short stacking energy: -140.415
Base-Backbone interact. energy: -0.990
local terms energy: -140.368431
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -42.315
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: 5
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -476.935007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.935007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.414000 (E_RNA)
where:
Base-Base interactions energy: -345.981
where: short stacking energy: -124.822
Base-Backbone interact. energy: -0.483
local terms energy: -130.950158
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -39.259
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -457.499087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.499087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.285096 (E_RNA)
where:
Base-Base interactions energy: -320.373
where: short stacking energy: -117.102
Base-Backbone interact. energy: -0.851
local terms energy: -137.061030
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -33.340
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: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -570.011418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.011418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.102683 (E_RNA)
where:
Base-Base interactions energy: -403.557
where: short stacking energy: -158.918
Base-Backbone interact. energy: -0.005
local terms energy: -166.540674
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -33.480
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -48.378
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -564.743547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.743547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.925401 (E_RNA)
where:
Base-Base interactions energy: -391.837
where: short stacking energy: -155.886
Base-Backbone interact. energy: -0.001
local terms energy: -173.086821
where:
bonds (distance) C4'-P energy: -30.421
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -555.638096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.041405 (E_RNA)
where:
Base-Base interactions energy: -389.337
where: short stacking energy: -157.583
Base-Backbone interact. energy: -0.001
local terms energy: -166.703796
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -51.326
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -533.243076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.243076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.573219 (E_RNA)
where:
Base-Base interactions energy: -377.946
where: short stacking energy: -151.933
Base-Backbone interact. energy: -0.187
local terms energy: -155.440351
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -46.950
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -532.670392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.670392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.905236 (E_RNA)
where:
Base-Base interactions energy: -388.648
where: short stacking energy: -151.834
Base-Backbone interact. energy: -0.004
local terms energy: -144.253260
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -49.408
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: 7
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -517.953491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.953491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.872165 (E_RNA)
where:
Base-Base interactions energy: -363.136
where: short stacking energy: -140.548
Base-Backbone interact. energy: -0.200
local terms energy: -155.536698
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -27.460
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -45.609
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -520.826956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.826956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.268824 (E_RNA)
where:
Base-Base interactions energy: -372.064
where: short stacking energy: -148.097
Base-Backbone interact. energy: -0.003
local terms energy: -149.201548
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -19.253
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -468.893873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.893873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.010219 (E_RNA)
where:
Base-Base interactions energy: -344.158
where: short stacking energy: -133.382
Base-Backbone interact. energy: -0.247
local terms energy: -127.743170
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -21.732
flat angles C4'-P-C4' energy: -23.907
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -36.331
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -463.195214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.195214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.581768 (E_RNA)
where:
Base-Base interactions energy: -343.767
where: short stacking energy: -125.519
Base-Backbone interact. energy: -0.408
local terms energy: -119.406699
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -36.176
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: 10, replica: 3
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -439.546574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.546574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.051197 (E_RNA)
where:
Base-Base interactions energy: -321.113
where: short stacking energy: -115.250
Base-Backbone interact. energy: 4.846
local terms energy: -123.784056
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -34.334
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -562.633302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.020851 (E_RNA)
where:
Base-Base interactions energy: -402.341
where: short stacking energy: -154.036
Base-Backbone interact. energy: -0.289
local terms energy: -160.391234
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -50.237
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: 8
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -562.542829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.964943 (E_RNA)
where:
Base-Base interactions energy: -401.977
where: short stacking energy: -156.823
Base-Backbone interact. energy: -0.009
local terms energy: -162.729205
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -558.293303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.293303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.596688 (E_RNA)
where:
Base-Base interactions energy: -404.557
where: short stacking energy: -164.558
Base-Backbone interact. energy: -0.012
local terms energy: -156.461363
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -48.800
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -535.893587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.893587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.958309 (E_RNA)
where:
Base-Base interactions energy: -384.131
where: short stacking energy: -144.564
Base-Backbone interact. energy: -0.143
local terms energy: -151.685028
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -24.112
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -533.944070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.171602 (E_RNA)
where:
Base-Base interactions energy: -386.514
where: short stacking energy: -148.662
Base-Backbone interact. energy: -0.043
local terms energy: -147.614424
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -25.475
flat angles P-C4'-P energy: -20.339
tors. eta vs tors. theta energy: -46.713
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -521.780742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.780742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.403325 (E_RNA)
where:
Base-Base interactions energy: -373.101
where: short stacking energy: -151.622
Base-Backbone interact. energy: -0.308
local terms energy: -148.994301
where:
bonds (distance) C4'-P energy: -28.303
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -47.342
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: 7, replica: 5
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -491.997674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.997674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.956470 (E_RNA)
where:
Base-Base interactions energy: -354.498
where: short stacking energy: -138.137
Base-Backbone interact. energy: -0.699
local terms energy: -137.759832
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -39.792
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -509.175973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.175973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.355186 (E_RNA)
where:
Base-Base interactions energy: -368.216
where: short stacking energy: -143.433
Base-Backbone interact. energy: -0.070
local terms energy: -141.923453
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -44.846
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -474.674771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.674771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.020251 (E_RNA)
where:
Base-Base interactions energy: -340.512
where: short stacking energy: -131.656
Base-Backbone interact. energy: -0.274
local terms energy: -134.234597
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -26.727
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -37.915
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -421.552579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.552579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.791074 (E_RNA)
where:
Base-Base interactions energy: -303.777
where: short stacking energy: -112.590
Base-Backbone interact. energy: 0.498
local terms energy: -124.536457
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -31.444
Dist. restrs. and SS energy: 6.238 (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: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -565.479664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.479664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.584083 (E_RNA)
where:
Base-Base interactions energy: -399.285
where: short stacking energy: -157.814
Base-Backbone interact. energy: -0.003
local terms energy: -166.296155
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -49.595
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: 8
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -560.416144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.510967 (E_RNA)
where:
Base-Base interactions energy: -397.805
where: short stacking energy: -154.738
Base-Backbone interact. energy: -0.003
local terms energy: -162.702982
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -51.086
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: 1
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -548.601568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.601568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.815422 (E_RNA)
where:
Base-Base interactions energy: -394.281
where: short stacking energy: -156.698
Base-Backbone interact. energy: -0.001
local terms energy: -154.533215
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -539.649265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.159831 (E_RNA)
where:
Base-Base interactions energy: -389.888
where: short stacking energy: -153.985
Base-Backbone interact. energy: -0.035
local terms energy: -150.237383
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -49.371
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: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -544.664119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.664119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.813983 (E_RNA)
where:
Base-Base interactions energy: -387.704
where: short stacking energy: -146.599
Base-Backbone interact. energy: -0.000
local terms energy: -157.109384
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -26.317
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -529.216539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.509542 (E_RNA)
where:
Base-Base interactions energy: -381.531
where: short stacking energy: -146.817
Base-Backbone interact. energy: -0.003
local terms energy: -147.975679
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -23.021
flat angles C4'-P-C4' energy: -22.790
flat angles P-C4'-P energy: -27.359
tors. eta vs tors. theta energy: -45.909
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: 71
Temperature: 1.200000
Total energy: -509.106722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.106722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.508287 (E_RNA)
where:
Base-Base interactions energy: -369.563
where: short stacking energy: -133.864
Base-Backbone interact. energy: -0.871
local terms energy: -139.074347
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -24.319
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -515.159497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.159497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.846046 (E_RNA)
where:
Base-Base interactions energy: -367.384
where: short stacking energy: -139.144
Base-Backbone interact. energy: -0.001
local terms energy: -148.461646
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -46.094
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -492.905502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.905502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.436043 (E_RNA)
where:
Base-Base interactions energy: -357.029
where: short stacking energy: -139.430
Base-Backbone interact. energy: -1.244
local terms energy: -135.163049
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -38.326
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: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -434.855936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.855936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.478623 (E_RNA)
where:
Base-Base interactions energy: -322.322
where: short stacking energy: -122.578
Base-Backbone interact. energy: -0.478
local terms energy: -117.679049
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -19.163
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -33.127
Dist. restrs. and SS energy: 5.623 (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: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -561.121110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.121110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.340308 (E_RNA)
where:
Base-Base interactions energy: -398.141
where: short stacking energy: -158.223
Base-Backbone interact. energy: -0.002
local terms energy: -163.198129
where:
bonds (distance) C4'-P energy: -28.150
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -26.989
tors. eta vs tors. theta energy: -48.857
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -560.460535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.460535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.749006 (E_RNA)
where:
Base-Base interactions energy: -394.296
where: short stacking energy: -157.444
Base-Backbone interact. energy: -0.283
local terms energy: -166.169853
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -33.194
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -49.178
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: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -559.788270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.788270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.935301 (E_RNA)
where:
Base-Base interactions energy: -400.920
where: short stacking energy: -156.308
Base-Backbone interact. energy: -0.002
local terms energy: -159.013005
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -47.539
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: 1
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -538.684444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.684444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.900192 (E_RNA)
where:
Base-Base interactions energy: -387.181
where: short stacking energy: -147.355
Base-Backbone interact. energy: -0.036
local terms energy: -151.683503
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -45.407
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: 10
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -533.660252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.660252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.696724 (E_RNA)
where:
Base-Base interactions energy: -380.858
where: short stacking energy: -147.468
Base-Backbone interact. energy: -0.001
local terms energy: -152.837678
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -47.807
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -512.887790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.887790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.638077 (E_RNA)
where:
Base-Base interactions energy: -361.921
where: short stacking energy: -137.122
Base-Backbone interact. energy: -0.011
local terms energy: -151.705542
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -44.305
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: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -522.640234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.640234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.138974 (E_RNA)
where:
Base-Base interactions energy: -375.591
where: short stacking energy: -146.869
Base-Backbone interact. energy: -0.109
local terms energy: -147.439101
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -479.411893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.411893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.929580 (E_RNA)
where:
Base-Base interactions energy: -343.283
where: short stacking energy: -127.951
Base-Backbone interact. energy: -0.912
local terms energy: -135.734055
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -40.205
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: 4
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -484.058547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.058547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.324457 (E_RNA)
where:
Base-Base interactions energy: -352.240
where: short stacking energy: -133.450
Base-Backbone interact. energy: -0.144
local terms energy: -131.939886
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -24.826
flat angles P-C4'-P energy: -18.681
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -425.606030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.016233 (E_RNA)
where:
Base-Base interactions energy: -319.463
where: short stacking energy: -120.784
Base-Backbone interact. energy: 0.125
local terms energy: -110.678488
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -20.389
flat angles C4'-P-C4' energy: -25.772
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -34.028
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -563.442431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.442431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.861729 (E_RNA)
where:
Base-Base interactions energy: -402.299
where: short stacking energy: -162.106
Base-Backbone interact. energy: -0.123
local terms energy: -162.367017
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 0.419 (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: 9
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -563.440859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.520296 (E_RNA)
where:
Base-Base interactions energy: -400.209
where: short stacking energy: -157.199
Base-Backbone interact. energy: -0.001
local terms energy: -163.309737
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -551.647217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.647217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.176156 (E_RNA)
where:
Base-Base interactions energy: -391.479
where: short stacking energy: -154.088
Base-Backbone interact. energy: -0.231
local terms energy: -160.466716
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -48.927
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: 4, replica: 10
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -543.885665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.885665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.046159 (E_RNA)
where:
Base-Base interactions energy: -391.339
where: short stacking energy: -155.649
Base-Backbone interact. energy: -0.178
local terms energy: -152.529070
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -49.674
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: 1
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -533.158891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.158891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.510023 (E_RNA)
where:
Base-Base interactions energy: -382.685
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.001
local terms energy: -150.824013
where:
bonds (distance) C4'-P energy: -24.800
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -45.933
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -529.633770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.633770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.131692 (E_RNA)
where:
Base-Base interactions energy: -383.925
where: short stacking energy: -154.548
Base-Backbone interact. energy: 0.591
local terms energy: -146.797770
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -46.690
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: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -510.750170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.287976 (E_RNA)
where:
Base-Base interactions energy: -366.187
where: short stacking energy: -138.526
Base-Backbone interact. energy: -0.268
local terms energy: -144.832932
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -44.090
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: 4
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -480.579747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.970590 (E_RNA)
where:
Base-Base interactions energy: -346.169
where: short stacking energy: -129.478
Base-Backbone interact. energy: -0.422
local terms energy: -134.379644
where:
bonds (distance) C4'-P energy: -19.535
bonds (distance) P-C4' energy: -23.991
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -40.140
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -456.998889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.998889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.406185 (E_RNA)
where:
Base-Base interactions energy: -338.271
where: short stacking energy: -124.377
Base-Backbone interact. energy: -0.274
local terms energy: -120.861043
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -19.950
flat angles P-C4'-P energy: -15.339
tors. eta vs tors. theta energy: -36.724
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -439.900947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.900947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.495363 (E_RNA)
where:
Base-Base interactions energy: -316.039
where: short stacking energy: -121.637
Base-Backbone interact. energy: 2.036
local terms energy: -128.492445
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -34.805
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -562.527768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.527768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.225367 (E_RNA)
where:
Base-Base interactions energy: -401.325
where: short stacking energy: -160.160
Base-Backbone interact. energy: -0.003
local terms energy: -161.896770
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -49.381
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: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -560.443134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.779410 (E_RNA)
where:
Base-Base interactions energy: -398.899
where: short stacking energy: -150.884
Base-Backbone interact. energy: -0.004
local terms energy: -161.876322
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -35.062
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -48.386
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -561.658993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.658993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.924020 (E_RNA)
where:
Base-Base interactions energy: -397.256
where: short stacking energy: -160.359
Base-Backbone interact. energy: -0.000
local terms energy: -164.667381
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -48.963
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -542.885795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.091271 (E_RNA)
where:
Base-Base interactions energy: -384.224
where: short stacking energy: -150.686
Base-Backbone interact. energy: -0.007
local terms energy: -158.859897
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -46.587
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: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -533.219071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.219071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.374042 (E_RNA)
where:
Base-Base interactions energy: -383.025
where: short stacking energy: -145.438
Base-Backbone interact. energy: -0.132
local terms energy: -150.217771
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -44.041
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -527.100356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.100356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.401756 (E_RNA)
where:
Base-Base interactions energy: -375.463
where: short stacking energy: -147.405
Base-Backbone interact. energy: -0.051
local terms energy: -151.888132
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -43.521
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: 74
Temperature: 1.200000
Total energy: -521.546921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.546921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.972050 (E_RNA)
where:
Base-Base interactions energy: -376.733
where: short stacking energy: -147.500
Base-Backbone interact. energy: -0.337
local terms energy: -144.901997
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -481.531402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.531402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.810752 (E_RNA)
where:
Base-Base interactions energy: -349.327
where: short stacking energy: -133.279
Base-Backbone interact. energy: -0.491
local terms energy: -131.992162
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -16.192
tors. eta vs tors. theta energy: -41.286
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -469.912365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.912365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.154490 (E_RNA)
where:
Base-Base interactions energy: -344.423
where: short stacking energy: -132.690
Base-Backbone interact. energy: -0.304
local terms energy: -125.427464
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -24.665
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -37.903
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: 10, replica: 3
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -425.710319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.710319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.018763 (E_RNA)
where:
Base-Base interactions energy: -314.164
where: short stacking energy: -119.636
Base-Backbone interact. energy: -0.217
local terms energy: -112.637060
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -32.220
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -563.092057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.092057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.442972 (E_RNA)
where:
Base-Base interactions energy: -401.302
where: short stacking energy: -157.061
Base-Backbone interact. energy: -0.001
local terms energy: -163.182036
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -26.266
tors. eta vs tors. theta energy: -48.725
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -555.422478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.675096 (E_RNA)
where:
Base-Base interactions energy: -394.249
where: short stacking energy: -159.338
Base-Backbone interact. energy: -0.001
local terms energy: -161.425305
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -51.092
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: 3, replica: 9
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -545.516675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.516675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.146456 (E_RNA)
where:
Base-Base interactions energy: -390.453
where: short stacking energy: -152.926
Base-Backbone interact. energy: -0.008
local terms energy: -156.013763
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -31.379
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -539.600264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.600264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.016811 (E_RNA)
where:
Base-Base interactions energy: -384.808
where: short stacking energy: -150.323
Base-Backbone interact. energy: -0.004
local terms energy: -155.205001
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -47.488
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -522.553940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.553940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.946112 (E_RNA)
where:
Base-Base interactions energy: -376.132
where: short stacking energy: -145.544
Base-Backbone interact. energy: -0.000
local terms energy: -146.813910
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -42.397
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: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -524.244766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.696517 (E_RNA)
where:
Base-Base interactions energy: -375.957
where: short stacking energy: -151.748
Base-Backbone interact. energy: -0.452
local terms energy: -148.286568
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -21.597
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -515.005556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.858329 (E_RNA)
where:
Base-Base interactions energy: -375.105
where: short stacking energy: -151.802
Base-Backbone interact. energy: -0.006
local terms energy: -140.747428
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -45.401
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: 75
Temperature: 1.250000
Total energy: -499.150345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.358845 (E_RNA)
where:
Base-Base interactions energy: -360.056
where: short stacking energy: -135.975
Base-Backbone interact. energy: -0.789
local terms energy: -138.514615
where:
bonds (distance) C4'-P energy: -23.832
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -40.169
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: 9, replica: 4
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -477.609483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.609483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.776879 (E_RNA)
where:
Base-Base interactions energy: -345.754
where: short stacking energy: -133.988
Base-Backbone interact. energy: -0.151
local terms energy: -132.501289
where:
bonds (distance) C4'-P energy: -18.157
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -429.002271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.002271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.192642 (E_RNA)
where:
Base-Base interactions energy: -318.384
where: short stacking energy: -119.044
Base-Backbone interact. energy: -0.584
local terms energy: -115.876064
where:
bonds (distance) C4'-P energy: -11.804
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -568.373084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.373084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.471503 (E_RNA)
where:
Base-Base interactions energy: -409.005
where: short stacking energy: -163.902
Base-Backbone interact. energy: -0.071
local terms energy: -159.395254
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -50.441
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -560.112770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.112770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.538223 (E_RNA)
where:
Base-Base interactions energy: -404.375
where: short stacking energy: -156.580
Base-Backbone interact. energy: -0.044
local terms energy: -156.651648
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -36.192
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -48.344
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -541.573669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.573669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.058806 (E_RNA)
where:
Base-Base interactions energy: -392.906
where: short stacking energy: -153.521
Base-Backbone interact. energy: -0.001
local terms energy: -149.152162
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -49.876
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -533.621273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.621273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.767323 (E_RNA)
where:
Base-Base interactions energy: -380.245
where: short stacking energy: -146.053
Base-Backbone interact. energy: 0.418
local terms energy: -153.990529
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -44.271
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -518.922690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.922690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.162423 (E_RNA)
where:
Base-Base interactions energy: -382.676
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.019
local terms energy: -136.467782
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -521.081203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.081203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.412548 (E_RNA)
where:
Base-Base interactions energy: -366.089
where: short stacking energy: -140.613
Base-Backbone interact. energy: -0.003
local terms energy: -155.320007
where:
bonds (distance) C4'-P energy: -30.666
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -22.792
tors. eta vs tors. theta energy: -45.012
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -516.351286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.351286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.721964 (E_RNA)
where:
Base-Base interactions energy: -371.284
where: short stacking energy: -143.249
Base-Backbone interact. energy: -0.001
local terms energy: -145.437705
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -46.912
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: 5
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -488.361062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.361062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.575813 (E_RNA)
where:
Base-Base interactions energy: -355.830
where: short stacking energy: -128.364
Base-Backbone interact. energy: 0.368
local terms energy: -133.113504
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -25.967
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -38.166
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: 4
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -463.072130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.072130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.402347 (E_RNA)
where:
Base-Base interactions energy: -339.542
where: short stacking energy: -122.598
Base-Backbone interact. energy: -0.549
local terms energy: -123.311264
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -17.744
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -416.297354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.297354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.251577 (E_RNA)
where:
Base-Base interactions energy: -305.097
where: short stacking energy: -116.316
Base-Backbone interact. energy: 0.194
local terms energy: -118.347910
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -31.284
Dist. restrs. and SS energy: 6.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -567.284144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.284144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.482366 (E_RNA)
where:
Base-Base interactions energy: -405.533
where: short stacking energy: -159.389
Base-Backbone interact. energy: -0.165
local terms energy: -161.784044
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -51.640
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: 2, replica: 9
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -553.258656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.258656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.430779 (E_RNA)
where:
Base-Base interactions energy: -396.759
where: short stacking energy: -155.433
Base-Backbone interact. energy: -0.042
local terms energy: -156.629150
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -49.224
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -559.463892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.463892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.776660 (E_RNA)
where:
Base-Base interactions energy: -401.572
where: short stacking energy: -160.928
Base-Backbone interact. energy: -0.001
local terms energy: -160.612450
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -546.080207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.080207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.216396 (E_RNA)
where:
Base-Base interactions energy: -392.688
where: short stacking energy: -150.253
Base-Backbone interact. energy: -0.007
local terms energy: -153.584124
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -47.802
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -525.267041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.418874 (E_RNA)
where:
Base-Base interactions energy: -375.891
where: short stacking energy: -149.558
Base-Backbone interact. energy: -0.241
local terms energy: -149.286949
where:
bonds (distance) C4'-P energy: -27.938
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -46.060
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -519.764401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.764401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.034475 (E_RNA)
where:
Base-Base interactions energy: -374.351
where: short stacking energy: -140.090
Base-Backbone interact. energy: -0.037
local terms energy: -145.646758
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -48.436
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: 1
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -514.916830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.916830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.347417 (E_RNA)
where:
Base-Base interactions energy: -379.145
where: short stacking energy: -149.596
Base-Backbone interact. energy: -0.074
local terms energy: -136.128090
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -45.559
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -477.714691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.714691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.368725 (E_RNA)
where:
Base-Base interactions energy: -350.821
where: short stacking energy: -134.777
Base-Backbone interact. energy: -0.304
local terms energy: -127.243569
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -22.624
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -15.383
tors. eta vs tors. theta energy: -39.348
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -468.527991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.527991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.950040 (E_RNA)
where:
Base-Base interactions energy: -334.601
where: short stacking energy: -125.437
Base-Backbone interact. energy: -1.178
local terms energy: -133.363867
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -18.353
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -39.363
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -422.977494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.730922 (E_RNA)
where:
Base-Base interactions energy: -307.294
where: short stacking energy: -116.163
Base-Backbone interact. energy: -1.373
local terms energy: -118.375354
where:
bonds (distance) C4'-P energy: -21.073
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -21.029
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -34.428
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -564.171945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.171945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.200241 (E_RNA)
where:
Base-Base interactions energy: -402.912
where: short stacking energy: -160.344
Base-Backbone interact. energy: -0.127
local terms energy: -161.161670
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -545.468246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.822798 (E_RNA)
where:
Base-Base interactions energy: -389.936
where: short stacking energy: -147.964
Base-Backbone interact. energy: 0.293
local terms energy: -156.180186
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -44.763
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -543.140759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.140759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.553033 (E_RNA)
where:
Base-Base interactions energy: -393.121
where: short stacking energy: -148.309
Base-Backbone interact. energy: -0.127
local terms energy: -150.305558
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -48.720
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: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -559.991438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.991438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.190190 (E_RNA)
where:
Base-Base interactions energy: -401.769
where: short stacking energy: -161.118
Base-Backbone interact. energy: -0.002
local terms energy: -158.890520
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -527.730748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.730748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.077062 (E_RNA)
where:
Base-Base interactions energy: -382.472
where: short stacking energy: -150.574
Base-Backbone interact. energy: -0.003
local terms energy: -145.602436
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -45.327
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: 78
Temperature: 1.150000
Total energy: -518.168297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.168297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.518145 (E_RNA)
where:
Base-Base interactions energy: -377.554
where: short stacking energy: -151.861
Base-Backbone interact. energy: -0.013
local terms energy: -140.950719
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -43.811
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: 7, replica: 1
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -493.187089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.187089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.446299 (E_RNA)
where:
Base-Base interactions energy: -360.722
where: short stacking energy: -140.182
Base-Backbone interact. energy: -0.293
local terms energy: -132.431923
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -43.236
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -487.976234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.648088 (E_RNA)
where:
Base-Base interactions energy: -347.666
where: short stacking energy: -125.304
Base-Backbone interact. energy: -0.096
local terms energy: -140.885516
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -43.407
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: 9, replica: 5
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -473.918982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.918982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.656705 (E_RNA)
where:
Base-Base interactions energy: -343.531
where: short stacking energy: -130.866
Base-Backbone interact. energy: -0.821
local terms energy: -130.304472
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -39.148
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: 10, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -410.795015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.319409 (E_RNA)
where:
Base-Base interactions energy: -300.962
where: short stacking energy: -107.919
Base-Backbone interact. energy: -0.089
local terms energy: -112.267580
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -25.102
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -29.372
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -564.817416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.817416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.031204 (E_RNA)
where:
Base-Base interactions energy: -396.024
where: short stacking energy: -156.888
Base-Backbone interact. energy: -0.001
local terms energy: -169.006267
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -49.455
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: 79
Temperature: 0.950000
Total energy: -559.870050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.958990 (E_RNA)
where:
Base-Base interactions energy: -398.163
where: short stacking energy: -155.737
Base-Backbone interact. energy: -0.243
local terms energy: -161.552243
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -49.558
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -551.306386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.306386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.500096 (E_RNA)
where:
Base-Base interactions energy: -396.211
where: short stacking energy: -156.741
Base-Backbone interact. energy: -0.001
local terms energy: -155.288731
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -49.148
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: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -538.723640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.723640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.905493 (E_RNA)
where:
Base-Base interactions energy: -395.861
where: short stacking energy: -152.699
Base-Backbone interact. energy: -0.013
local terms energy: -143.031660
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -48.876
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: 2
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -530.721967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.721967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.827914 (E_RNA)
where:
Base-Base interactions energy: -378.620
where: short stacking energy: -147.343
Base-Backbone interact. energy: -0.002
local terms energy: -152.206173
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -520.188900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.188900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.373847 (E_RNA)
where:
Base-Base interactions energy: -377.674
where: short stacking energy: -141.290
Base-Backbone interact. energy: -0.031
local terms energy: -142.669137
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -43.575
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: 10
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -516.517788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.517788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.909095 (E_RNA)
where:
Base-Base interactions energy: -369.928
where: short stacking energy: -144.269
Base-Backbone interact. energy: -0.038
local terms energy: -146.943147
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -504.382292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.382292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.035722 (E_RNA)
where:
Base-Base interactions energy: -363.534
where: short stacking energy: -145.139
Base-Backbone interact. energy: -0.233
local terms energy: -141.269326
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -23.672
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -470.330231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.330231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.532644 (E_RNA)
where:
Base-Base interactions energy: -343.562
where: short stacking energy: -129.115
Base-Backbone interact. energy: -0.150
local terms energy: -128.547498
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -42.326
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -443.010666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.010666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.285749 (E_RNA)
where:
Base-Base interactions energy: -318.970
where: short stacking energy: -114.642
Base-Backbone interact. energy: -0.473
local terms energy: -130.110870
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -31.636
Dist. restrs. and SS energy: 6.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -565.634723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.634723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.896781 (E_RNA)
where:
Base-Base interactions energy: -401.138
where: short stacking energy: -157.986
Base-Backbone interact. energy: -0.123
local terms energy: -164.636385
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -49.883
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -557.647189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.849971 (E_RNA)
where:
Base-Base interactions energy: -397.196
where: short stacking energy: -158.378
Base-Backbone interact. energy: 0.364
local terms energy: -161.315065
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -545.799827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.408981 (E_RNA)
where:
Base-Base interactions energy: -385.713
where: short stacking energy: -158.909
Base-Backbone interact. energy: -0.001
local terms energy: -160.694392
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -36.974
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -46.703
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -541.847175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.995263 (E_RNA)
where:
Base-Base interactions energy: -392.753
where: short stacking energy: -155.536
Base-Backbone interact. energy: -0.011
local terms energy: -150.717542
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -520.605138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.874883 (E_RNA)
where:
Base-Base interactions energy: -373.471
where: short stacking energy: -147.011
Base-Backbone interact. energy: -0.003
local terms energy: -147.400962
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -41.275
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -524.512362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.758712 (E_RNA)
where:
Base-Base interactions energy: -392.648
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.008
local terms energy: -132.102854
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -15.748
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -525.230384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.230384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.505667 (E_RNA)
where:
Base-Base interactions energy: -383.122
where: short stacking energy: -146.197
Base-Backbone interact. energy: -0.004
local terms energy: -142.378981
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -46.998
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: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -500.224528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.224528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.391701 (E_RNA)
where:
Base-Base interactions energy: -366.784
where: short stacking energy: -142.819
Base-Backbone interact. energy: 1.042
local terms energy: -135.839687
where:
bonds (distance) C4'-P energy: -18.001
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -45.056
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -476.996707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.996707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.556856 (E_RNA)
where:
Base-Base interactions energy: -338.150
where: short stacking energy: -130.807
Base-Backbone interact. energy: -0.090
local terms energy: -139.364248
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -25.463
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -37.771
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -423.893505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.588957 (E_RNA)
where:
Base-Base interactions energy: -303.974
where: short stacking energy: -115.749
Base-Backbone interact. energy: -0.222
local terms energy: -127.392969
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -24.242
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -32.998
Dist. restrs. and SS energy: 7.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -555.105132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.360348 (E_RNA)
where:
Base-Base interactions energy: -403.859
where: short stacking energy: -158.366
Base-Backbone interact. energy: -0.042
local terms energy: -151.459694
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -49.171
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: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -555.157252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.157252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.850547 (E_RNA)
where:
Base-Base interactions energy: -395.419
where: short stacking energy: -156.841
Base-Backbone interact. energy: -0.007
local terms energy: -160.424488
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -49.297
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -538.316194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.316194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.870676 (E_RNA)
where:
Base-Base interactions energy: -382.791
where: short stacking energy: -148.058
Base-Backbone interact. energy: -0.294
local terms energy: -155.785217
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -48.706
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: 4, replica: 1
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -540.351163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.351163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.450674 (E_RNA)
where:
Base-Base interactions energy: -383.826
where: short stacking energy: -145.163
Base-Backbone interact. energy: -0.008
local terms energy: -156.616825
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -528.380414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.380414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.663512 (E_RNA)
where:
Base-Base interactions energy: -382.438
where: short stacking energy: -155.610
Base-Backbone interact. energy: -0.003
local terms energy: -147.295967
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -43.862
Dist. restrs. and SS energy: 0.283 (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: 81
Temperature: 1.150000
Total energy: -527.285495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.285495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.525740 (E_RNA)
where:
Base-Base interactions energy: -383.832
where: short stacking energy: -147.468
Base-Backbone interact. energy: -0.002
local terms energy: -143.691204
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -43.773
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: 10
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -520.709551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.038263 (E_RNA)
where:
Base-Base interactions energy: -379.801
where: short stacking energy: -153.233
Base-Backbone interact. energy: -0.233
local terms energy: -141.004632
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -485.137856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.137856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.938759 (E_RNA)
where:
Base-Base interactions energy: -355.842
where: short stacking energy: -133.796
Base-Backbone interact. energy: 0.322
local terms energy: -132.310696
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -498.726620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.726620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.127996 (E_RNA)
where:
Base-Base interactions energy: -368.976
where: short stacking energy: -149.616
Base-Backbone interact. energy: -0.006
local terms energy: -130.145328
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -24.109
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -44.400
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: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -439.142619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.142619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.622009 (E_RNA)
where:
Base-Base interactions energy: -318.227
where: short stacking energy: -115.056
Base-Backbone interact. energy: -0.703
local terms energy: -120.691859
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -23.065
flat angles C4'-P-C4' energy: -24.590
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -31.022
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -569.412404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.412404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.779392 (E_RNA)
where:
Base-Base interactions energy: -396.584
where: short stacking energy: -160.941
Base-Backbone interact. energy: -0.009
local terms energy: -173.186388
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -32.542
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -25.402
tors. eta vs tors. theta energy: -53.557
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: 9
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -550.173027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.173027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.378491 (E_RNA)
where:
Base-Base interactions energy: -402.426
where: short stacking energy: -162.425
Base-Backbone interact. energy: -0.046
local terms energy: -147.907148
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -50.727
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -551.147583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.147583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.253684 (E_RNA)
where:
Base-Base interactions energy: -392.033
where: short stacking energy: -151.652
Base-Backbone interact. energy: -0.001
local terms energy: -159.219234
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -47.956
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: 8
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -528.067553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.415895 (E_RNA)
where:
Base-Base interactions energy: -384.081
where: short stacking energy: -146.222
Base-Backbone interact. energy: -0.249
local terms energy: -144.086129
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -25.616
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -44.033
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: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -529.750831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.819928 (E_RNA)
where:
Base-Base interactions energy: -382.845
where: short stacking energy: -146.957
Base-Backbone interact. energy: -0.065
local terms energy: -146.909989
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -525.500738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.500738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.969198 (E_RNA)
where:
Base-Base interactions energy: -375.204
where: short stacking energy: -146.814
Base-Backbone interact. energy: -0.000
local terms energy: -151.952632
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -524.849210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.849210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.151850 (E_RNA)
where:
Base-Base interactions energy: -380.903
where: short stacking energy: -147.868
Base-Backbone interact. energy: -0.401
local terms energy: -143.847994
where:
bonds (distance) C4'-P energy: -17.586
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -46.711
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -492.974713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.974713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.620906 (E_RNA)
where:
Base-Base interactions energy: -353.510
where: short stacking energy: -137.746
Base-Backbone interact. energy: -0.326
local terms energy: -139.785240
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -16.001
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -439.417521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.019754 (E_RNA)
where:
Base-Base interactions energy: -315.486
where: short stacking energy: -118.702
Base-Backbone interact. energy: 1.409
local terms energy: -127.942566
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -35.843
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -499.963469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.963469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.383129 (E_RNA)
where:
Base-Base interactions energy: -370.477
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.123
local terms energy: -130.948574
where:
bonds (distance) C4'-P energy: -15.368
bonds (distance) P-C4' energy: -24.795
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -46.037
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -566.198914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.198914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.326212 (E_RNA)
where:
Base-Base interactions energy: -404.922
where: short stacking energy: -157.858
Base-Backbone interact. energy: -0.002
local terms energy: -162.696023
where:
bonds (distance) C4'-P energy: -30.993
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -554.328394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.371784 (E_RNA)
where:
Base-Base interactions energy: -392.466
where: short stacking energy: -158.515
Base-Backbone interact. energy: -0.002
local terms energy: -161.903640
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -48.221
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: 9
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -552.379139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.379139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.399187 (E_RNA)
where:
Base-Base interactions energy: -397.044
where: short stacking energy: -157.108
Base-Backbone interact. energy: -0.297
local terms energy: -155.085415
where:
bonds (distance) C4'-P energy: -21.634
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -539.521512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.521512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.805030 (E_RNA)
where:
Base-Base interactions energy: -380.911
where: short stacking energy: -146.771
Base-Backbone interact. energy: -0.015
local terms energy: -158.878653
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -47.877
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -523.389354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.389354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.658875 (E_RNA)
where:
Base-Base interactions energy: -375.308
where: short stacking energy: -144.486
Base-Backbone interact. energy: 1.446
local terms energy: -149.797065
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -41.794
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -527.294848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.793131 (E_RNA)
where:
Base-Base interactions energy: -374.694
where: short stacking energy: -153.022
Base-Backbone interact. energy: -0.001
local terms energy: -153.352377
where:
bonds (distance) C4'-P energy: -30.432
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -46.927
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -525.736260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.736260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.076052 (E_RNA)
where:
Base-Base interactions energy: -376.629
where: short stacking energy: -150.637
Base-Backbone interact. energy: -0.004
local terms energy: -149.443084
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -490.999835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.621868 (E_RNA)
where:
Base-Base interactions energy: -347.487
where: short stacking energy: -134.055
Base-Backbone interact. energy: -0.289
local terms energy: -143.945242
where:
bonds (distance) C4'-P energy: -24.482
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -41.880
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -443.397984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.397984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.901834 (E_RNA)
where:
Base-Base interactions energy: -330.382
where: short stacking energy: -124.674
Base-Backbone interact. energy: -0.344
local terms energy: -113.176417
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -25.746
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -36.117
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -497.067758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.270063 (E_RNA)
where:
Base-Base interactions energy: -361.396
where: short stacking energy: -140.071
Base-Backbone interact. energy: -0.007
local terms energy: -135.867494
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -23.748
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -43.456
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: 1, replica: 6
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -563.887717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.409233 (E_RNA)
where:
Base-Base interactions energy: -400.724
where: short stacking energy: -155.897
Base-Backbone interact. energy: -0.001
local terms energy: -163.684107
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -49.904
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -557.110419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.110419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.193386 (E_RNA)
where:
Base-Base interactions energy: -400.743
where: short stacking energy: -160.544
Base-Backbone interact. energy: -0.002
local terms energy: -156.447487
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -48.040
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -546.074898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.074898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.295292 (E_RNA)
where:
Base-Base interactions energy: -393.734
where: short stacking energy: -160.078
Base-Backbone interact. energy: -0.241
local terms energy: -152.987462
where:
bonds (distance) C4'-P energy: -26.738
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -534.540911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.540911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.959878 (E_RNA)
where:
Base-Base interactions energy: -381.189
where: short stacking energy: -149.398
Base-Backbone interact. energy: -0.209
local terms energy: -153.618409
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -34.769
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -43.753
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -540.885519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.885519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.398407 (E_RNA)
where:
Base-Base interactions energy: -386.019
where: short stacking energy: -150.996
Base-Backbone interact. energy: -0.001
local terms energy: -155.377580
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -533.567074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.567074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.872366 (E_RNA)
where:
Base-Base interactions energy: -384.542
where: short stacking energy: -145.378
Base-Backbone interact. energy: -0.008
local terms energy: -149.322638
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -496.645163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.961218 (E_RNA)
where:
Base-Base interactions energy: -359.037
where: short stacking energy: -135.974
Base-Backbone interact. energy: -0.776
local terms energy: -139.363354
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -38.888
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -499.743889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.743889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.001107 (E_RNA)
where:
Base-Base interactions energy: -361.130
where: short stacking energy: -142.652
Base-Backbone interact. energy: -0.001
local terms energy: -138.869790
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -23.086
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -495.733072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.733072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.132209 (E_RNA)
where:
Base-Base interactions energy: -366.073
where: short stacking energy: -139.076
Base-Backbone interact. energy: -0.292
local terms energy: -129.767420
where:
bonds (distance) C4'-P energy: -16.453
bonds (distance) P-C4' energy: -24.140
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -14.825
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -421.355223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.355223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.087574 (E_RNA)
where:
Base-Base interactions energy: -300.997
where: short stacking energy: -110.820
Base-Backbone interact. energy: -0.649
local terms energy: -126.441954
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -32.603
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -563.397957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.397957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.509067 (E_RNA)
where:
Base-Base interactions energy: -397.957
where: short stacking energy: -154.735
Base-Backbone interact. energy: -0.004
local terms energy: -165.547570
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -49.777
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -571.546442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.909861 (E_RNA)
where:
Base-Base interactions energy: -406.896
where: short stacking energy: -159.261
Base-Backbone interact. energy: -0.002
local terms energy: -165.011439
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -48.957
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: 1
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -548.063640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.063640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.773372 (E_RNA)
where:
Base-Base interactions energy: -393.213
where: short stacking energy: -151.196
Base-Backbone interact. energy: -0.243
local terms energy: -155.317269
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -45.291
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: 4, replica: 8
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -532.037399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.037399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.282367 (E_RNA)
where:
Base-Base interactions energy: -385.433
where: short stacking energy: -151.525
Base-Backbone interact. energy: -0.046
local terms energy: -146.803618
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -25.009
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -525.387734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.387734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.500615 (E_RNA)
where:
Base-Base interactions energy: -376.566
where: short stacking energy: -142.842
Base-Backbone interact. energy: -0.495
local terms energy: -148.439591
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -42.488
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: 5
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -510.167279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.167279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.363410 (E_RNA)
where:
Base-Base interactions energy: -360.394
where: short stacking energy: -141.541
Base-Backbone interact. energy: -0.819
local terms energy: -149.149861
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -43.480
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: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -523.071592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.071592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.491925 (E_RNA)
where:
Base-Base interactions energy: -375.723
where: short stacking energy: -146.380
Base-Backbone interact. energy: -0.003
local terms energy: -149.359315
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -511.482956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.482956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.974657 (E_RNA)
where:
Base-Base interactions energy: -382.816
where: short stacking energy: -145.916
Base-Backbone interact. energy: 0.664
local terms energy: -129.823038
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -8.603
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -44.031
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: 85
Temperature: 1.300000
Total energy: -498.477162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.477162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.800070 (E_RNA)
where:
Base-Base interactions energy: -362.270
where: short stacking energy: -137.089
Base-Backbone interact. energy: -0.009
local terms energy: -136.521479
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -19.212
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -42.852
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -427.732765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.732765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.645255 (E_RNA)
where:
Base-Base interactions energy: -318.459
where: short stacking energy: -118.997
Base-Backbone interact. energy: 0.082
local terms energy: -111.268320
where:
bonds (distance) C4'-P energy: -19.933
bonds (distance) P-C4' energy: -12.703
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -33.664
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -567.180077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.180077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.455987 (E_RNA)
where:
Base-Base interactions energy: -410.236
where: short stacking energy: -164.965
Base-Backbone interact. energy: -0.001
local terms energy: -157.219271
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -49.548
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -547.682705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.682705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.976275 (E_RNA)
where:
Base-Base interactions energy: -397.509
where: short stacking energy: -159.446
Base-Backbone interact. energy: -0.010
local terms energy: -150.456359
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -47.189
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: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -544.626713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.626713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.101394 (E_RNA)
where:
Base-Base interactions energy: -387.848
where: short stacking energy: -153.583
Base-Backbone interact. energy: -0.004
local terms energy: -157.248975
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -532.944810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.944810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.666383 (E_RNA)
where:
Base-Base interactions energy: -390.142
where: short stacking energy: -153.743
Base-Backbone interact. energy: -0.240
local terms energy: -143.284086
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -20.901
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -45.256
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: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -541.792537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.792537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.169095 (E_RNA)
where:
Base-Base interactions energy: -386.617
where: short stacking energy: -151.586
Base-Backbone interact. energy: -0.003
local terms energy: -155.549787
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -31.207
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -46.413
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: 5
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -504.787927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.787927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.070985 (E_RNA)
where:
Base-Base interactions energy: -368.913
where: short stacking energy: -140.364
Base-Backbone interact. energy: -0.564
local terms energy: -135.957376
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -26.881
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -40.894
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -512.070486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.070486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.536832 (E_RNA)
where:
Base-Base interactions energy: -375.921
where: short stacking energy: -147.928
Base-Backbone interact. energy: -0.005
local terms energy: -136.610896
where:
bonds (distance) C4'-P energy: -20.009
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -47.544
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: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -508.490076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.490076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.079202 (E_RNA)
where:
Base-Base interactions energy: -374.583
where: short stacking energy: -148.396
Base-Backbone interact. energy: -0.001
local terms energy: -135.153987
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -480.337119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.337119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.008279 (E_RNA)
where:
Base-Base interactions energy: -350.226
where: short stacking energy: -131.724
Base-Backbone interact. energy: -0.044
local terms energy: -130.738146
where:
bonds (distance) C4'-P energy: -14.296
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -41.713
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -424.008186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.008186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.100320 (E_RNA)
where:
Base-Base interactions energy: -311.411
where: short stacking energy: -114.113
Base-Backbone interact. energy: -0.258
local terms energy: -113.616716
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -15.343
flat angles C4'-P-C4' energy: -25.014
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -32.774
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -559.532294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.532294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.794808 (E_RNA)
where:
Base-Base interactions energy: -396.556
where: short stacking energy: -161.072
Base-Backbone interact. energy: -0.242
local terms energy: -162.996914
where:
bonds (distance) C4'-P energy: -28.410
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -50.444
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: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -553.241880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.241880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.310169 (E_RNA)
where:
Base-Base interactions energy: -394.331
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.012
local terms energy: -158.967132
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -51.298
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: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -542.499972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.499972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.938766 (E_RNA)
where:
Base-Base interactions energy: -378.947
where: short stacking energy: -148.030
Base-Backbone interact. energy: -0.008
local terms energy: -163.983267
where:
bonds (distance) C4'-P energy: -31.892
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -532.814152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.153223 (E_RNA)
where:
Base-Base interactions energy: -381.578
where: short stacking energy: -151.748
Base-Backbone interact. energy: -0.004
local terms energy: -151.571681
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -46.374
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: 87
Temperature: 1.100000
Total energy: -531.193845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.193845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.909338 (E_RNA)
where:
Base-Base interactions energy: -376.585
where: short stacking energy: -145.405
Base-Backbone interact. energy: -0.000
local terms energy: -155.323657
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -24.905
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -529.503895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.503895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.558009 (E_RNA)
where:
Base-Base interactions energy: -383.741
where: short stacking energy: -154.998
Base-Backbone interact. energy: -0.003
local terms energy: -146.814315
where:
bonds (distance) C4'-P energy: -18.881
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -50.172
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: 7, replica: 5
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -491.372648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.372648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.894646 (E_RNA)
where:
Base-Base interactions energy: -363.392
where: short stacking energy: -136.930
Base-Backbone interact. energy: -0.224
local terms energy: -129.484784
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -38.752
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -520.866788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.866788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.006528 (E_RNA)
where:
Base-Base interactions energy: -371.660
where: short stacking energy: -144.021
Base-Backbone interact. energy: -0.291
local terms energy: -149.812954
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -478.389383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.389383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.783902 (E_RNA)
where:
Base-Base interactions energy: -356.433
where: short stacking energy: -127.591
Base-Backbone interact. energy: -0.650
local terms energy: -121.700655
where:
bonds (distance) C4'-P energy: -20.127
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -23.283
flat angles P-C4'-P energy: -14.038
tors. eta vs tors. theta energy: -43.986
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -425.160132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.160132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.404875 (E_RNA)
where:
Base-Base interactions energy: -317.767
where: short stacking energy: -117.280
Base-Backbone interact. energy: 1.583
local terms energy: -113.221399
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -29.857
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: 1, replica: 9
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -573.755713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.779959 (E_RNA)
where:
Base-Base interactions energy: -407.191
where: short stacking energy: -165.538
Base-Backbone interact. energy: -0.042
local terms energy: -166.547308
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -29.929
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -26.134
tors. eta vs tors. theta energy: -51.309
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: 1
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -567.957611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.957611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.105541 (E_RNA)
where:
Base-Base interactions energy: -403.078
where: short stacking energy: -157.387
Base-Backbone interact. energy: -0.001
local terms energy: -165.026120
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -537.214291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.722277 (E_RNA)
where:
Base-Base interactions energy: -391.303
where: short stacking energy: -152.424
Base-Backbone interact. energy: -0.010
local terms energy: -146.408845
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -531.668892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.668892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.155787 (E_RNA)
where:
Base-Base interactions energy: -383.369
where: short stacking energy: -152.003
Base-Backbone interact. energy: -0.038
local terms energy: -148.748998
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -527.191267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.191267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.423706 (E_RNA)
where:
Base-Base interactions energy: -381.895
where: short stacking energy: -144.957
Base-Backbone interact. energy: -0.001
local terms energy: -145.527994
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -24.265
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -43.743
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: 6, replica: 2
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -535.375891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.375891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.502609 (E_RNA)
where:
Base-Base interactions energy: -379.417
where: short stacking energy: -142.988
Base-Backbone interact. energy: -0.001
local terms energy: -156.084794
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -513.561510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.561510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.976961 (E_RNA)
where:
Base-Base interactions energy: -372.611
where: short stacking energy: -144.599
Base-Backbone interact. energy: -0.003
local terms energy: -141.363389
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -496.663938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.033000 (E_RNA)
where:
Base-Base interactions energy: -357.790
where: short stacking energy: -136.368
Base-Backbone interact. energy: -0.818
local terms energy: -138.590192
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -19.835
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -500.874006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.874006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.117359 (E_RNA)
where:
Base-Base interactions energy: -356.715
where: short stacking energy: -134.969
Base-Backbone interact. energy: -0.135
local terms energy: -144.267707
where:
bonds (distance) C4'-P energy: -21.562
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -39.903
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: 10, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -426.725158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.725158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.997096 (E_RNA)
where:
Base-Base interactions energy: -300.873
where: short stacking energy: -118.884
Base-Backbone interact. energy: 0.968
local terms energy: -128.547799
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -33.562
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -565.831348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.831348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.920768 (E_RNA)
where:
Base-Base interactions energy: -405.908
where: short stacking energy: -159.217
Base-Backbone interact. energy: -0.001
local terms energy: -160.011771
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -557.918099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.918099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.143951 (E_RNA)
where:
Base-Base interactions energy: -397.864
where: short stacking energy: -159.939
Base-Backbone interact. energy: -0.003
local terms energy: -160.276963
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -545.448224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.671181 (E_RNA)
where:
Base-Base interactions energy: -391.155
where: short stacking energy: -153.571
Base-Backbone interact. energy: -0.002
local terms energy: -154.513706
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -544.224310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.224310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.486902 (E_RNA)
where:
Base-Base interactions energy: -396.034
where: short stacking energy: -147.782
Base-Backbone interact. energy: -0.042
local terms energy: -148.411129
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -525.627136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.627136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.871893 (E_RNA)
where:
Base-Base interactions energy: -383.885
where: short stacking energy: -145.927
Base-Backbone interact. energy: 2.483
local terms energy: -144.469957
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -44.440
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: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -533.199080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.199080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.834317 (E_RNA)
where:
Base-Base interactions energy: -379.133
where: short stacking energy: -152.085
Base-Backbone interact. energy: -0.124
local terms energy: -154.576665
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -521.050845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.050845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.558769 (E_RNA)
where:
Base-Base interactions energy: -367.283
where: short stacking energy: -146.268
Base-Backbone interact. energy: -0.009
local terms energy: -154.266167
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -495.309813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.309813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.165880 (E_RNA)
where:
Base-Base interactions energy: -358.512
where: short stacking energy: -136.961
Base-Backbone interact. energy: -0.710
local terms energy: -138.561680
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -41.125
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -499.790340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.790340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.513573 (E_RNA)
where:
Base-Base interactions energy: -356.659
where: short stacking energy: -139.081
Base-Backbone interact. energy: -0.002
local terms energy: -143.852615
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -45.396
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: 3
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -424.752738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.752738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.807813 (E_RNA)
where:
Base-Base interactions energy: -315.360
where: short stacking energy: -113.552
Base-Backbone interact. energy: 1.242
local terms energy: -111.689722
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -23.087
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -561.688130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.688130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.949897 (E_RNA)
where:
Base-Base interactions energy: -401.413
where: short stacking energy: -161.775
Base-Backbone interact. energy: -0.001
local terms energy: -160.535840
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -29.649
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -50.063
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -550.674110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.014422 (E_RNA)
where:
Base-Base interactions energy: -393.341
where: short stacking energy: -150.309
Base-Backbone interact. energy: -0.049
local terms energy: -157.624482
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -27.755
tors. eta vs tors. theta energy: -45.469
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: 3, replica: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -564.769645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.769645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.240817 (E_RNA)
where:
Base-Base interactions energy: -395.352
where: short stacking energy: -151.118
Base-Backbone interact. energy: -0.164
local terms energy: -169.724715
where:
bonds (distance) C4'-P energy: -31.831
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -51.092
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: 4, replica: 1
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -539.718038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.829374 (E_RNA)
where:
Base-Base interactions energy: -374.044
where: short stacking energy: -147.583
Base-Backbone interact. energy: -0.108
local terms energy: -165.677747
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -520.803259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.553567 (E_RNA)
where:
Base-Base interactions energy: -377.149
where: short stacking energy: -148.161
Base-Backbone interact. energy: -0.003
local terms energy: -144.402124
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -519.452494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.452494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.631566 (E_RNA)
where:
Base-Base interactions energy: -376.990
where: short stacking energy: -149.647
Base-Backbone interact. energy: -0.156
local terms energy: -142.974079
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -485.679340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.679340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.270357 (E_RNA)
where:
Base-Base interactions energy: -354.937
where: short stacking energy: -138.870
Base-Backbone interact. energy: -0.686
local terms energy: -133.037956
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -22.254
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -41.418
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -520.947168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.947168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.670118 (E_RNA)
where:
Base-Base interactions energy: -375.361
where: short stacking energy: -149.314
Base-Backbone interact. energy: -0.015
local terms energy: -146.293790
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -504.862875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.862875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.285901 (E_RNA)
where:
Base-Base interactions energy: -364.757
where: short stacking energy: -142.709
Base-Backbone interact. energy: -0.002
local terms energy: -140.526753
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -21.813
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -46.133
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -433.050915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.050915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.741886 (E_RNA)
where:
Base-Base interactions energy: -319.053
where: short stacking energy: -112.188
Base-Backbone interact. energy: 1.310
local terms energy: -118.999643
where:
bonds (distance) C4'-P energy: -20.388
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -19.140
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -28.380
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -568.014950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.227306 (E_RNA)
where:
Base-Base interactions energy: -408.479
where: short stacking energy: -165.559
Base-Backbone interact. energy: -0.004
local terms energy: -159.744341
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -34.710
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -556.136341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.136341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.274810 (E_RNA)
where:
Base-Base interactions energy: -391.850
where: short stacking energy: -151.333
Base-Backbone interact. energy: -0.000
local terms energy: -164.424848
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -26.900
tors. eta vs tors. theta energy: -49.309
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: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -553.899069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.903189 (E_RNA)
where:
Base-Base interactions energy: -398.451
where: short stacking energy: -155.547
Base-Backbone interact. energy: -0.649
local terms energy: -154.803140
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -537.851498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.138463 (E_RNA)
where:
Base-Base interactions energy: -385.191
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.002
local terms energy: -152.946064
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -24.517
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -539.283729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.283729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.683691 (E_RNA)
where:
Base-Base interactions energy: -384.096
where: short stacking energy: -148.835
Base-Backbone interact. energy: -0.000
local terms energy: -155.587352
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -531.145071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.583069 (E_RNA)
where:
Base-Base interactions energy: -383.049
where: short stacking energy: -151.856
Base-Backbone interact. energy: -0.116
local terms energy: -148.418149
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -47.448
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: 91
Temperature: 1.200000
Total energy: -502.538811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.538811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.728481 (E_RNA)
where:
Base-Base interactions energy: -362.726
where: short stacking energy: -134.831
Base-Backbone interact. energy: -1.633
local terms energy: -138.385829
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -40.963
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -506.961232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.252227 (E_RNA)
where:
Base-Base interactions energy: -371.077
where: short stacking energy: -145.673
Base-Backbone interact. energy: -0.014
local terms energy: -136.160377
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -22.915
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -47.766
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: 9, replica: 10
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -490.868206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.868206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.741436 (E_RNA)
where:
Base-Base interactions energy: -363.391
where: short stacking energy: -144.564
Base-Backbone interact. energy: -0.016
local terms energy: -128.334939
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -22.115
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -15.725
tors. eta vs tors. theta energy: -44.233
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: 10, replica: 3
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -426.622898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.622898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.490243 (E_RNA)
where:
Base-Base interactions energy: -298.590
where: short stacking energy: -106.631
Base-Backbone interact. energy: -0.184
local terms energy: -129.716313
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -33.169
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -559.065694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.177979 (E_RNA)
where:
Base-Base interactions energy: -403.761
where: short stacking energy: -162.267
Base-Backbone interact. energy: -0.005
local terms energy: -155.412009
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -46.947
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: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -557.612397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.612397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.150902 (E_RNA)
where:
Base-Base interactions energy: -398.105
where: short stacking energy: -154.942
Base-Backbone interact. energy: -0.013
local terms energy: -161.310379
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -51.194
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -545.988853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.988853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.107564 (E_RNA)
where:
Base-Base interactions energy: -399.891
where: short stacking energy: -158.019
Base-Backbone interact. energy: -0.002
local terms energy: -146.214335
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -46.293
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: 92
Temperature: 1.050000
Total energy: -541.973708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.973708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.345386 (E_RNA)
where:
Base-Base interactions energy: -384.389
where: short stacking energy: -149.811
Base-Backbone interact. energy: -0.060
local terms energy: -157.896703
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -528.243622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.243622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.485389 (E_RNA)
where:
Base-Base interactions energy: -381.750
where: short stacking energy: -154.570
Base-Backbone interact. energy: -0.043
local terms energy: -147.212794
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -533.654332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.654332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.472714 (E_RNA)
where:
Base-Base interactions energy: -383.353
where: short stacking energy: -151.949
Base-Backbone interact. energy: -0.041
local terms energy: -151.079138
where:
bonds (distance) C4'-P energy: -21.278
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -49.267
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: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -527.315225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.115966 (E_RNA)
where:
Base-Base interactions energy: -377.309
where: short stacking energy: -150.919
Base-Backbone interact. energy: -0.002
local terms energy: -150.805151
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -24.585
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -49.166
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -486.615806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.615806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.760285 (E_RNA)
where:
Base-Base interactions energy: -368.123
where: short stacking energy: -141.405
Base-Backbone interact. energy: -0.718
local terms energy: -117.919449
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -15.263
flat angles C4'-P-C4' energy: -22.743
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -42.684
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -479.400517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.400517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.546738 (E_RNA)
where:
Base-Base interactions energy: -363.663
where: short stacking energy: -137.841
Base-Backbone interact. energy: -0.319
local terms energy: -115.564895
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -13.227
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -42.682
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: 10, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -428.446322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.653310 (E_RNA)
where:
Base-Base interactions energy: -319.096
where: short stacking energy: -118.786
Base-Backbone interact. energy: 0.804
local terms energy: -111.360841
where:
bonds (distance) C4'-P energy: -12.152
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -34.543
Dist. restrs. and SS energy: 1.207 (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: 6
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -574.468997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.468997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.717721 (E_RNA)
where:
Base-Base interactions energy: -405.148
where: short stacking energy: -165.004
Base-Backbone interact. energy: -0.005
local terms energy: -169.564427
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -50.643
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: 4
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -556.469490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.718943 (E_RNA)
where:
Base-Base interactions energy: -394.761
where: short stacking energy: -158.750
Base-Backbone interact. energy: -0.216
local terms energy: -161.741744
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -50.742
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: 9
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -546.135645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.135645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.316306 (E_RNA)
where:
Base-Base interactions energy: -392.984
where: short stacking energy: -155.030
Base-Backbone interact. energy: -0.030
local terms energy: -155.021223
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -31.189
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -48.535
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -535.996679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.996679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.529020 (E_RNA)
where:
Base-Base interactions energy: -389.837
where: short stacking energy: -156.325
Base-Backbone interact. energy: -0.002
local terms energy: -146.690311
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -47.587
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: 8
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -522.548557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.548557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.644409 (E_RNA)
where:
Base-Base interactions energy: -382.891
where: short stacking energy: -149.553
Base-Backbone interact. energy: -0.003
local terms energy: -139.750584
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -26.125
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -507.886501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.886501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.147438 (E_RNA)
where:
Base-Base interactions energy: -379.514
where: short stacking energy: -150.981
Base-Backbone interact. energy: -0.003
local terms energy: -128.630526
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -45.030
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: 7, replica: 1
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -511.182147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.426111 (E_RNA)
where:
Base-Base interactions energy: -367.347
where: short stacking energy: -144.664
Base-Backbone interact. energy: -0.004
local terms energy: -145.690926
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -23.431
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -483.801966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.801966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.534942 (E_RNA)
where:
Base-Base interactions energy: -351.406
where: short stacking energy: -130.799
Base-Backbone interact. energy: 0.287
local terms energy: -133.415815
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -25.007
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -39.103
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -477.769422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.769422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.958235 (E_RNA)
where:
Base-Base interactions energy: -355.541
where: short stacking energy: -129.500
Base-Backbone interact. energy: 0.425
local terms energy: -123.176166
where:
bonds (distance) C4'-P energy: -18.567
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -39.602
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -408.416911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.416911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.483786 (E_RNA)
where:
Base-Base interactions energy: -299.406
where: short stacking energy: -103.831
Base-Backbone interact. energy: 0.699
local terms energy: -116.776850
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -34.237
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -566.466199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.466199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.723680 (E_RNA)
where:
Base-Base interactions energy: -405.659
where: short stacking energy: -165.179
Base-Backbone interact. energy: -0.005
local terms energy: -161.058708
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -49.144
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: 6
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -556.030160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.030160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.098350 (E_RNA)
where:
Base-Base interactions energy: -398.028
where: short stacking energy: -156.345
Base-Backbone interact. energy: -0.002
local terms energy: -158.068959
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -49.671
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: 9
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -544.549456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.549456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.637059 (E_RNA)
where:
Base-Base interactions energy: -388.647
where: short stacking energy: -155.461
Base-Backbone interact. energy: -0.055
local terms energy: -157.585517
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -49.646
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -539.311450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474278 (E_RNA)
where:
Base-Base interactions energy: -387.072
where: short stacking energy: -150.321
Base-Backbone interact. energy: -0.091
local terms energy: -152.347847
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -44.635
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -537.735205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.735205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.019646 (E_RNA)
where:
Base-Base interactions energy: -384.359
where: short stacking energy: -148.210
Base-Backbone interact. energy: -0.002
local terms energy: -153.658179
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -47.031
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: 2
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -506.439918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.439918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.131599 (E_RNA)
where:
Base-Base interactions energy: -368.459
where: short stacking energy: -139.752
Base-Backbone interact. energy: -0.294
local terms energy: -138.377706
where:
bonds (distance) C4'-P energy: -24.499
bonds (distance) P-C4' energy: -21.012
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -513.728919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.728919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.207149 (E_RNA)
where:
Base-Base interactions energy: -371.236
where: short stacking energy: -143.111
Base-Backbone interact. energy: -0.035
local terms energy: -143.963053
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -23.985
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -45.240
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -482.275379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.275379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.718156 (E_RNA)
where:
Base-Base interactions energy: -348.665
where: short stacking energy: -126.833
Base-Backbone interact. energy: -0.282
local terms energy: -133.771298
where:
bonds (distance) C4'-P energy: -20.948
bonds (distance) P-C4' energy: -23.291
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -41.959
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -450.422856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.422856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.986888 (E_RNA)
where:
Base-Base interactions energy: -340.817
where: short stacking energy: -129.766
Base-Backbone interact. energy: -1.216
local terms energy: -108.954110
where:
bonds (distance) C4'-P energy: -16.105
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -19.926
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -37.035
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: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -476.125468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.125468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.808869 (E_RNA)
where:
Base-Base interactions energy: -349.020
where: short stacking energy: -131.576
Base-Backbone interact. energy: -1.115
local terms energy: -126.673709
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -38.311
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: 1, replica: 4
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -571.852702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.852702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.588934 (E_RNA)
where:
Base-Base interactions energy: -404.160
where: short stacking energy: -162.439
Base-Backbone interact. energy: -0.157
local terms energy: -168.272476
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -49.640
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: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -551.338080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.338080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.656300 (E_RNA)
where:
Base-Base interactions energy: -393.817
where: short stacking energy: -156.027
Base-Backbone interact. energy: -0.007
local terms energy: -158.422471
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -46.257
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -539.958134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.958134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.145936 (E_RNA)
where:
Base-Base interactions energy: -386.594
where: short stacking energy: -149.076
Base-Backbone interact. energy: -0.009
local terms energy: -154.619804
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -542.092176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.092176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.759785 (E_RNA)
where:
Base-Base interactions energy: -391.715
where: short stacking energy: -157.489
Base-Backbone interact. energy: -0.067
local terms energy: -150.978435
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -49.686
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: 7
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -526.458940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.827412 (E_RNA)
where:
Base-Base interactions energy: -383.158
where: short stacking energy: -150.544
Base-Backbone interact. energy: -0.001
local terms energy: -143.668516
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -23.250
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -44.298
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: 95
Temperature: 1.150000
Total energy: -534.584645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.724001 (E_RNA)
where:
Base-Base interactions energy: -399.752
where: short stacking energy: -161.780
Base-Backbone interact. energy: -0.006
local terms energy: -134.966781
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -502.296608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.296608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.507244 (E_RNA)
where:
Base-Base interactions energy: -367.836
where: short stacking energy: -143.457
Base-Backbone interact. energy: -0.001
local terms energy: -134.670752
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -44.361
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -490.650006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.650006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.626636 (E_RNA)
where:
Base-Base interactions energy: -361.064
where: short stacking energy: -132.881
Base-Backbone interact. energy: -0.299
local terms energy: -130.263231
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -24.102
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -42.216
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: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -432.208074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.866417 (E_RNA)
where:
Base-Base interactions energy: -312.618
where: short stacking energy: -119.785
Base-Backbone interact. energy: 0.748
local terms energy: -123.996582
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -32.805
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -460.950586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.950586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.226024 (E_RNA)
where:
Base-Base interactions energy: -337.353
where: short stacking energy: -129.407
Base-Backbone interact. energy: -0.791
local terms energy: -123.081723
where:
bonds (distance) C4'-P energy: -12.375
bonds (distance) P-C4' energy: -19.194
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -41.960
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -554.058270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.058270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.332388 (E_RNA)
where:
Base-Base interactions energy: -392.964
where: short stacking energy: -153.917
Base-Backbone interact. energy: -0.404
local terms energy: -161.488520
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -562.565508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.565508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.965030 (E_RNA)
where:
Base-Base interactions energy: -404.566
where: short stacking energy: -163.223
Base-Backbone interact. energy: -0.162
local terms energy: -158.236267
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -50.239
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -549.642095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.642095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.227895 (E_RNA)
where:
Base-Base interactions energy: -390.131
where: short stacking energy: -156.656
Base-Backbone interact. energy: -0.004
local terms energy: -160.093543
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -47.615
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: 4, replica: 9
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -529.228169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.228169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.530655 (E_RNA)
where:
Base-Base interactions energy: -373.637
where: short stacking energy: -150.385
Base-Backbone interact. energy: -0.341
local terms energy: -158.096805
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -36.188
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -546.759277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.984679 (E_RNA)
where:
Base-Base interactions energy: -393.562
where: short stacking energy: -157.932
Base-Backbone interact. energy: -0.240
local terms energy: -153.182847
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -46.971
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: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -531.419262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.419262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.636484 (E_RNA)
where:
Base-Base interactions energy: -384.085
where: short stacking energy: -154.059
Base-Backbone interact. energy: -0.002
local terms energy: -147.549542
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -34.161
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -48.554
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: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -497.392517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.392517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.823615 (E_RNA)
where:
Base-Base interactions energy: -362.758
where: short stacking energy: -136.055
Base-Backbone interact. energy: -0.002
local terms energy: -135.064056
where:
bonds (distance) C4'-P energy: -27.923
bonds (distance) P-C4' energy: -19.184
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -39.463
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -478.604005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.604005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.304146 (E_RNA)
where:
Base-Base interactions energy: -348.019
where: short stacking energy: -134.883
Base-Backbone interact. energy: -0.029
local terms energy: -132.256732
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -23.498
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -39.345
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -475.763299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.174728 (E_RNA)
where:
Base-Base interactions energy: -335.487
where: short stacking energy: -124.635
Base-Backbone interact. energy: -0.511
local terms energy: -140.176790
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -42.178
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -404.642597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.642597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.895639 (E_RNA)
where:
Base-Base interactions energy: -301.368
where: short stacking energy: -103.493
Base-Backbone interact. energy: -0.829
local terms energy: -107.601370
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -22.339
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -28.758
Dist. restrs. and SS energy: 4.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -565.134045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.134045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.222802 (E_RNA)
where:
Base-Base interactions energy: -404.430
where: short stacking energy: -155.889
Base-Backbone interact. energy: -0.003
local terms energy: -160.789295
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -49.248
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -561.227896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.227896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.627648 (E_RNA)
where:
Base-Base interactions energy: -395.032
where: short stacking energy: -151.640
Base-Backbone interact. energy: -0.001
local terms energy: -166.594782
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -51.032
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -545.051811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.051811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.296542 (E_RNA)
where:
Base-Base interactions energy: -390.374
where: short stacking energy: -155.156
Base-Backbone interact. energy: -0.004
local terms energy: -154.918427
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -24.751
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -48.643
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -533.057020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.057020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.327157 (E_RNA)
where:
Base-Base interactions energy: -382.023
where: short stacking energy: -153.352
Base-Backbone interact. energy: -0.004
local terms energy: -151.963858
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -48.003
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -533.139018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.328270 (E_RNA)
where:
Base-Base interactions energy: -383.084
where: short stacking energy: -149.376
Base-Backbone interact. energy: -0.023
local terms energy: -150.220878
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -26.550
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -513.685697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.685697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.236397 (E_RNA)
where:
Base-Base interactions energy: -368.788
where: short stacking energy: -142.380
Base-Backbone interact. energy: -0.003
local terms energy: -147.015872
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -526.167039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.167039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.542075 (E_RNA)
where:
Base-Base interactions energy: -377.676
where: short stacking energy: -154.567
Base-Backbone interact. energy: -0.001
local terms energy: -148.865207
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -27.076
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -470.886422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.886422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.433696 (E_RNA)
where:
Base-Base interactions energy: -343.562
where: short stacking energy: -123.431
Base-Backbone interact. energy: -0.268
local terms energy: -130.498951
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -19.645
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -36.146
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -479.013788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.013788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.178700 (E_RNA)
where:
Base-Base interactions energy: -354.299
where: short stacking energy: -132.105
Base-Backbone interact. energy: -0.632
local terms energy: -124.247432
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -20.723
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -44.520
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: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -440.991545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.195849 (E_RNA)
where:
Base-Base interactions energy: -318.391
where: short stacking energy: -120.709
Base-Backbone interact. energy: 10.777
local terms energy: -135.088774
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -566.416441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.416441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.529910 (E_RNA)
where:
Base-Base interactions energy: -401.327
where: short stacking energy: -154.097
Base-Backbone interact. energy: -0.001
local terms energy: -165.201639
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -48.264
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: 98
Temperature: 0.950000
Total energy: -556.041794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.041794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.124195 (E_RNA)
where:
Base-Base interactions energy: -399.027
where: short stacking energy: -160.095
Base-Backbone interact. energy: -0.001
local terms energy: -157.096183
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -19.806
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -551.580181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.580181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.113933 (E_RNA)
where:
Base-Base interactions energy: -393.982
where: short stacking energy: -153.794
Base-Backbone interact. energy: -0.335
local terms energy: -157.796686
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -48.898
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: 9
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -541.816844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.302926 (E_RNA)
where:
Base-Base interactions energy: -385.756
where: short stacking energy: -149.515
Base-Backbone interact. energy: -0.325
local terms energy: -157.119022
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -45.902
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -525.933025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.933025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.297849 (E_RNA)
where:
Base-Base interactions energy: -373.658
where: short stacking energy: -142.795
Base-Backbone interact. energy: -0.006
local terms energy: -152.633028
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -30.980
flat angles C4'-P-C4' energy: -25.489
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -44.380
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: 1
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -519.862827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.862827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.842194 (E_RNA)
where:
Base-Base interactions energy: -373.737
where: short stacking energy: -147.326
Base-Backbone interact. energy: -0.005
local terms energy: -147.101017
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -45.152
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -500.417256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.417256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.646400 (E_RNA)
where:
Base-Base interactions energy: -358.712
where: short stacking energy: -132.111
Base-Backbone interact. energy: -0.117
local terms energy: -141.817739
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -17.085
tors. eta vs tors. theta energy: -43.341
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -501.048328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.048328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.366945 (E_RNA)
where:
Base-Base interactions energy: -362.236
where: short stacking energy: -137.376
Base-Backbone interact. energy: -0.020
local terms energy: -139.110983
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -43.831
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -502.872815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.872815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.375120 (E_RNA)
where:
Base-Base interactions energy: -363.797
where: short stacking energy: -148.256
Base-Backbone interact. energy: -0.137
local terms energy: -139.440754
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -44.487
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: 10, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -434.613346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.613346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.463744 (E_RNA)
where:
Base-Base interactions energy: -316.855
where: short stacking energy: -118.994
Base-Backbone interact. energy: -1.450
local terms energy: -121.640476
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -21.099
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -36.965
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -564.004771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.004771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.315388 (E_RNA)
where:
Base-Base interactions energy: -403.209
where: short stacking energy: -157.077
Base-Backbone interact. energy: -0.015
local terms energy: -161.316983
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -562.342906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.342906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.392807 (E_RNA)
where:
Base-Base interactions energy: -397.442
where: short stacking energy: -162.157
Base-Backbone interact. energy: -0.003
local terms energy: -164.947158
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -50.307
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -549.352653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.352653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.538828 (E_RNA)
where:
Base-Base interactions energy: -389.430
where: short stacking energy: -156.256
Base-Backbone interact. energy: -0.240
local terms energy: -159.869366
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -48.850
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: 9
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -542.383416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.383416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.912168 (E_RNA)
where:
Base-Base interactions energy: -388.124
where: short stacking energy: -149.884
Base-Backbone interact. energy: -0.051
local terms energy: -154.737229
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -529.353041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.696645 (E_RNA)
where:
Base-Base interactions energy: -384.114
where: short stacking energy: -157.367
Base-Backbone interact. energy: -0.104
local terms energy: -145.478593
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -24.100
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -46.399
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -543.733162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.733162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.935643 (E_RNA)
where:
Base-Base interactions energy: -390.448
where: short stacking energy: -147.978
Base-Backbone interact. energy: -0.015
local terms energy: -153.472937
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -48.029
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: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -507.682961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.217822 (E_RNA)
where:
Base-Base interactions energy: -364.191
where: short stacking energy: -141.895
Base-Backbone interact. energy: -0.221
local terms energy: -143.806199
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -27.746
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -42.790
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -501.989337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.989337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.607571 (E_RNA)
where:
Base-Base interactions energy: -365.871
where: short stacking energy: -136.922
Base-Backbone interact. energy: -0.099
local terms energy: -136.637169
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -19.018
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -45.205
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: 7
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -500.188386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.188386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.703233 (E_RNA)
where:
Base-Base interactions energy: -367.106
where: short stacking energy: -139.827
Base-Backbone interact. energy: -0.002
local terms energy: -133.594852
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -41.248
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -430.535069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.879876 (E_RNA)
where:
Base-Base interactions energy: -322.682
where: short stacking energy: -111.999
Base-Backbone interact. energy: 0.301
local terms energy: -109.302165
where:
bonds (distance) C4'-P energy: -19.506
bonds (distance) P-C4' energy: -22.746
flat angles C4'-P-C4' energy: -24.122
flat angles P-C4'-P energy: -8.304
tors. eta vs tors. theta energy: -34.624
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -562.773042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.773042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.984566 (E_RNA)
where:
Base-Base interactions energy: -401.066
where: short stacking energy: -156.430
Base-Backbone interact. energy: -0.067
local terms energy: -161.851374
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -28.324
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -48.754
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -564.590959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.590959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.763185 (E_RNA)
where:
Base-Base interactions energy: -405.347
where: short stacking energy: -163.384
Base-Backbone interact. energy: -0.000
local terms energy: -159.415820
where:
bonds (distance) C4'-P energy: -26.163
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -36.434
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -51.426
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: 9
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -539.246944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.246944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.502226 (E_RNA)
where:
Base-Base interactions energy: -387.055
where: short stacking energy: -150.804
Base-Backbone interact. energy: -0.004
local terms energy: -153.731320
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -45.247
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -555.118693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.118693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.303889 (E_RNA)
where:
Base-Base interactions energy: -402.881
where: short stacking energy: -162.354
Base-Backbone interact. energy: -0.350
local terms energy: -152.073024
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -49.529
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -522.497170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.497170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.667283 (E_RNA)
where:
Base-Base interactions energy: -374.729
where: short stacking energy: -148.692
Base-Backbone interact. energy: -0.007
local terms energy: -149.271160
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -517.556054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.556054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.035525 (E_RNA)
where:
Base-Base interactions energy: -373.936
where: short stacking energy: -147.359
Base-Backbone interact. energy: -0.104
local terms energy: -143.995189
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -534.608929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.608929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.878877 (E_RNA)
where:
Base-Base interactions energy: -381.877
where: short stacking energy: -150.754
Base-Backbone interact. energy: -0.011
local terms energy: -152.990842
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -490.199426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.199426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.561741 (E_RNA)
where:
Base-Base interactions energy: -353.195
where: short stacking energy: -142.756
Base-Backbone interact. energy: -1.251
local terms energy: -136.116010
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -499.116680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.116680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.340632 (E_RNA)
where:
Base-Base interactions energy: -366.323
where: short stacking energy: -144.375
Base-Backbone interact. energy: 2.470
local terms energy: -135.487953
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -15.804
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -427.803297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.803297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.170867 (E_RNA)
where:
Base-Base interactions energy: -321.332
where: short stacking energy: -116.609
Base-Backbone interact. energy: -0.481
local terms energy: -107.358342
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -14.152
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -33.027
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: 1, replica: 4
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -564.631732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.631732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.075954 (E_RNA)
where:
Base-Base interactions energy: -402.442
where: short stacking energy: -163.001
Base-Backbone interact. energy: 0.194
local terms energy: -162.828689
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -29.430
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -554.141431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.141431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.151373 (E_RNA)
where:
Base-Base interactions energy: -397.671
where: short stacking energy: -153.059
Base-Backbone interact. energy: 0.336
local terms energy: -157.040355
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -548.722868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.722868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.910350 (E_RNA)
where:
Base-Base interactions energy: -393.399
where: short stacking energy: -157.043
Base-Backbone interact. energy: -0.768
local terms energy: -154.743239
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -539.853029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.853029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.380571 (E_RNA)
where:
Base-Base interactions energy: -381.949
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.000
local terms energy: -158.431303
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -44.461
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: 8
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -526.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.460871 (E_RNA)
where:
Base-Base interactions energy: -377.877
where: short stacking energy: -147.273
Base-Backbone interact. energy: 0.687
local terms energy: -149.271325
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -522.742108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.742108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.995281 (E_RNA)
where:
Base-Base interactions energy: -379.168
where: short stacking energy: -146.558
Base-Backbone interact. energy: -0.423
local terms energy: -143.403400
where:
bonds (distance) C4'-P energy: -20.617
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -46.106
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: 101
Temperature: 1.200000
Total energy: -509.653299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.653299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.795835 (E_RNA)
where:
Base-Base interactions energy: -365.435
where: short stacking energy: -139.885
Base-Backbone interact. energy: -0.002
local terms energy: -144.359171
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -28.341
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -43.141
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -505.978970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.978970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.586103 (E_RNA)
where:
Base-Base interactions energy: -366.254
where: short stacking energy: -141.754
Base-Backbone interact. energy: -0.150
local terms energy: -140.181702
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -47.437
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -487.034481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.034481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.131598 (E_RNA)
where:
Base-Base interactions energy: -368.945
where: short stacking energy: -137.447
Base-Backbone interact. energy: -0.826
local terms energy: -117.359637
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -13.369
flat angles C4'-P-C4' energy: -23.101
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -37.882
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: 10, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -439.624432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.624432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.921091 (E_RNA)
where:
Base-Base interactions energy: -306.929
where: short stacking energy: -125.880
Base-Backbone interact. energy: 1.987
local terms energy: -138.978609
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -37.191
Dist. restrs. and SS energy: 4.297 (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: 9
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -565.934885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.934885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.138001 (E_RNA)
where:
Base-Base interactions energy: -401.824
where: short stacking energy: -157.619
Base-Backbone interact. energy: -0.002
local terms energy: -164.311689
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -36.449
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -48.274
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: 4
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -553.023272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.023272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.141878 (E_RNA)
where:
Base-Base interactions energy: -392.025
where: short stacking energy: -151.488
Base-Backbone interact. energy: -0.002
local terms energy: -161.115202
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -48.293
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: 102
Temperature: 1.000000
Total energy: -554.843665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.115207 (E_RNA)
where:
Base-Base interactions energy: -400.191
where: short stacking energy: -155.192
Base-Backbone interact. energy: -0.001
local terms energy: -155.346492
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -18.263
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -545.831704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.124865 (E_RNA)
where:
Base-Base interactions energy: -389.931
where: short stacking energy: -151.426
Base-Backbone interact. energy: 0.354
local terms energy: -156.547031
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -46.261
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: 102
Temperature: 1.100000
Total energy: -523.009049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.009049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.901490 (E_RNA)
where:
Base-Base interactions energy: -380.823
where: short stacking energy: -153.821
Base-Backbone interact. energy: -0.004
local terms energy: -143.074616
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -49.174
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: 6, replica: 8
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -525.224896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.697431 (E_RNA)
where:
Base-Base interactions energy: -382.493
where: short stacking energy: -150.918
Base-Backbone interact. energy: -0.002
local terms energy: -143.453548
where:
bonds (distance) C4'-P energy: -21.959
bonds (distance) P-C4' energy: -21.987
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -45.976
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -528.231820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.231820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.575142 (E_RNA)
where:
Base-Base interactions energy: -378.996
where: short stacking energy: -143.502
Base-Backbone interact. energy: -0.140
local terms energy: -149.439275
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -496.975166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.975166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.543423 (E_RNA)
where:
Base-Base interactions energy: -362.234
where: short stacking energy: -139.529
Base-Backbone interact. energy: -0.179
local terms energy: -135.130008
where:
bonds (distance) C4'-P energy: -15.695
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -44.350
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -430.008115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.008115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.596993 (E_RNA)
where:
Base-Base interactions energy: -308.276
where: short stacking energy: -107.782
Base-Backbone interact. energy: -0.105
local terms energy: -126.215150
where:
bonds (distance) C4'-P energy: -19.693
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -29.445
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -464.475824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.475824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.210337 (E_RNA)
where:
Base-Base interactions energy: -327.156
where: short stacking energy: -126.578
Base-Backbone interact. energy: -0.329
local terms energy: -139.725242
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -40.264
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: 1, replica: 9
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -567.010445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.010445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.625508 (E_RNA)
where:
Base-Base interactions energy: -398.595
where: short stacking energy: -156.987
Base-Backbone interact. energy: -0.017
local terms energy: -169.013923
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -26.571
tors. eta vs tors. theta energy: -50.600
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: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -551.080228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.080228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.530002 (E_RNA)
where:
Base-Base interactions energy: -401.220
where: short stacking energy: -157.184
Base-Backbone interact. energy: -0.124
local terms energy: -150.186742
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -49.163
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: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -549.962364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.962364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.696880 (E_RNA)
where:
Base-Base interactions energy: -397.481
where: short stacking energy: -156.493
Base-Backbone interact. energy: -0.029
local terms energy: -154.035630
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -21.638
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -50.609
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -546.683470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.683470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.842236 (E_RNA)
where:
Base-Base interactions energy: -396.314
where: short stacking energy: -156.320
Base-Backbone interact. energy: -0.001
local terms energy: -150.526884
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -47.204
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -522.224879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.224879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.558958 (E_RNA)
where:
Base-Base interactions energy: -384.043
where: short stacking energy: -150.604
Base-Backbone interact. energy: 0.813
local terms energy: -139.328787
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -43.735
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: 103
Temperature: 1.150000
Total energy: -523.571911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.571911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.897951 (E_RNA)
where:
Base-Base interactions energy: -380.847
where: short stacking energy: -149.363
Base-Backbone interact. energy: -0.577
local terms energy: -142.473767
where:
bonds (distance) C4'-P energy: -18.600
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -527.355550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.355550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.598252 (E_RNA)
where:
Base-Base interactions energy: -380.144
where: short stacking energy: -150.301
Base-Backbone interact. energy: -0.002
local terms energy: -147.452643
where:
bonds (distance) C4'-P energy: -19.201
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -47.794
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: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -511.007239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.007239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.372768 (E_RNA)
where:
Base-Base interactions energy: -379.579
where: short stacking energy: -148.048
Base-Backbone interact. energy: -0.076
local terms energy: -131.717335
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -24.549
flat angles C4'-P-C4' energy: -23.002
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -435.726118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.726118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.950519 (E_RNA)
where:
Base-Base interactions energy: -320.622
where: short stacking energy: -117.715
Base-Backbone interact. energy: -0.530
local terms energy: -117.798510
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -18.127
flat angles P-C4'-P energy: -11.783
tors. eta vs tors. theta energy: -33.829
Dist. restrs. and SS energy: 3.224 (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: 5
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -465.649532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.649532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.891836 (E_RNA)
where:
Base-Base interactions energy: -341.373
where: short stacking energy: -127.026
Base-Backbone interact. energy: -0.074
local terms energy: -124.444872
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -40.537
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -568.390792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.390792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.699572 (E_RNA)
where:
Base-Base interactions energy: -399.320
where: short stacking energy: -156.482
Base-Backbone interact. energy: -0.009
local terms energy: -170.030588
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -28.445
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -568.321019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.321019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.738697 (E_RNA)
where:
Base-Base interactions energy: -395.700
where: short stacking energy: -156.388
Base-Backbone interact. energy: -0.042
local terms energy: -172.996884
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -32.716
flat angles C4'-P-C4' energy: -35.699
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -51.694
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: 1
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -542.100300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.100300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.790721 (E_RNA)
where:
Base-Base interactions energy: -390.386
where: short stacking energy: -155.339
Base-Backbone interact. energy: -0.011
local terms energy: -152.393944
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -552.921060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.921060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.180851 (E_RNA)
where:
Base-Base interactions energy: -396.743
where: short stacking energy: -159.365
Base-Backbone interact. energy: -0.007
local terms energy: -156.431020
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -536.150869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.150869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.599976 (E_RNA)
where:
Base-Base interactions energy: -389.872
where: short stacking energy: -152.363
Base-Backbone interact. energy: -0.006
local terms energy: -146.721739
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -24.329
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -46.015
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: 10
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -497.274252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.274252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.548412 (E_RNA)
where:
Base-Base interactions energy: -368.310
where: short stacking energy: -137.159
Base-Backbone interact. energy: -0.002
local terms energy: -129.236674
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -42.182
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -522.167253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.369876 (E_RNA)
where:
Base-Base interactions energy: -378.772
where: short stacking energy: -153.543
Base-Backbone interact. energy: -0.053
local terms energy: -143.603404
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -503.237521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.237521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.843230 (E_RNA)
where:
Base-Base interactions energy: -367.345
where: short stacking energy: -146.894
Base-Backbone interact. energy: -0.506
local terms energy: -135.991868
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -44.007
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: 9, replica: 5
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -479.018101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.622748 (E_RNA)
where:
Base-Base interactions energy: -356.751
where: short stacking energy: -147.238
Base-Backbone interact. energy: -0.022
local terms energy: -124.527757
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -24.207
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -41.652
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -430.925328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.925328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.922575 (E_RNA)
where:
Base-Base interactions energy: -317.436
where: short stacking energy: -106.106
Base-Backbone interact. energy: 0.852
local terms energy: -116.338535
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -31.747
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -571.296633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.764051 (E_RNA)
where:
Base-Base interactions energy: -407.513
where: short stacking energy: -163.123
Base-Backbone interact. energy: -0.006
local terms energy: -164.841602
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -31.427
flat angles P-C4'-P energy: -26.061
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -561.813223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.813223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.982758 (E_RNA)
where:
Base-Base interactions energy: -402.591
where: short stacking energy: -160.667
Base-Backbone interact. energy: -0.066
local terms energy: -159.326078
where:
bonds (distance) C4'-P energy: -23.363
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -50.285
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: 105
Temperature: 1.000000
Total energy: -547.391311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.391311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.789177 (E_RNA)
where:
Base-Base interactions energy: -383.477
where: short stacking energy: -150.436
Base-Backbone interact. energy: -0.001
local terms energy: -164.310388
where:
bonds (distance) C4'-P energy: -33.194
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -49.858
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -541.602430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.602430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.865131 (E_RNA)
where:
Base-Base interactions energy: -384.900
where: short stacking energy: -150.616
Base-Backbone interact. energy: 1.469
local terms energy: -159.496371
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -549.738045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.955820 (E_RNA)
where:
Base-Base interactions energy: -390.536
where: short stacking energy: -154.636
Base-Backbone interact. energy: -0.001
local terms energy: -159.418248
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -520.745503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.745503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.902473 (E_RNA)
where:
Base-Base interactions energy: -382.290
where: short stacking energy: -149.330
Base-Backbone interact. energy: -0.023
local terms energy: -138.589449
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -522.860590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.860590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.252324 (E_RNA)
where:
Base-Base interactions energy: -380.094
where: short stacking energy: -142.653
Base-Backbone interact. energy: -0.002
local terms energy: -143.156280
where:
bonds (distance) C4'-P energy: -20.371
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -42.448
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -508.884758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.884758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.092177 (E_RNA)
where:
Base-Base interactions energy: -358.554
where: short stacking energy: -129.808
Base-Backbone interact. energy: -0.217
local terms energy: -150.320479
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -479.964277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.964277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.758061 (E_RNA)
where:
Base-Base interactions energy: -348.609
where: short stacking energy: -134.615
Base-Backbone interact. energy: -0.028
local terms energy: -132.120580
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -40.456
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: 10, replica: 3
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -433.577487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.577487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.762077 (E_RNA)
where:
Base-Base interactions energy: -322.231
where: short stacking energy: -111.858
Base-Backbone interact. energy: 5.950
local terms energy: -118.480941
where:
bonds (distance) C4'-P energy: -19.288
bonds (distance) P-C4' energy: -22.426
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -33.283
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: 1, replica: 9
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -564.077798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.077798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.132562 (E_RNA)
where:
Base-Base interactions energy: -398.106
where: short stacking energy: -152.163
Base-Backbone interact. energy: -0.002
local terms energy: -166.024521
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -34.824
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -565.737842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.737842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.033239 (E_RNA)
where:
Base-Base interactions energy: -411.274
where: short stacking energy: -159.710
Base-Backbone interact. energy: -0.253
local terms energy: -154.506325
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -23.130
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -50.624
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -554.991328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.991328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.087725 (E_RNA)
where:
Base-Base interactions energy: -397.334
where: short stacking energy: -155.098
Base-Backbone interact. energy: -0.257
local terms energy: -157.496991
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -27.708
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -48.331
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: 8
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -537.177858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.177858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.589307 (E_RNA)
where:
Base-Base interactions energy: -390.133
where: short stacking energy: -148.381
Base-Backbone interact. energy: -0.725
local terms energy: -146.731243
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -28.866
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -48.234
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: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -533.008654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.299362 (E_RNA)
where:
Base-Base interactions energy: -383.838
where: short stacking energy: -153.894
Base-Backbone interact. energy: -0.012
local terms energy: -149.449490
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -47.306
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -521.246783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.246783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.563561 (E_RNA)
where:
Base-Base interactions energy: -375.930
where: short stacking energy: -148.225
Base-Backbone interact. energy: 0.102
local terms energy: -145.735331
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -522.913060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.913060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.142669 (E_RNA)
where:
Base-Base interactions energy: -377.280
where: short stacking energy: -147.953
Base-Backbone interact. energy: -0.014
local terms energy: -145.848416
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -14.603
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -501.097129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.097129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.414126 (E_RNA)
where:
Base-Base interactions energy: -357.824
where: short stacking energy: -136.424
Base-Backbone interact. energy: -0.172
local terms energy: -143.417875
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -43.019
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -485.714472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.714472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.072147 (E_RNA)
where:
Base-Base interactions energy: -355.971
where: short stacking energy: -136.115
Base-Backbone interact. energy: -0.007
local terms energy: -130.094875
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -26.415
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -40.782
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -426.058784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.058784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.053596 (E_RNA)
where:
Base-Base interactions energy: -319.824
where: short stacking energy: -114.402
Base-Backbone interact. energy: -0.448
local terms energy: -106.781597
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -18.754
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -31.308
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -565.704227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.240433 (E_RNA)
where:
Base-Base interactions energy: -405.985
where: short stacking energy: -161.036
Base-Backbone interact. energy: 0.203
local terms energy: -160.458887
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -35.581
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -49.034
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: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -550.975230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.975230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.034355 (E_RNA)
where:
Base-Base interactions energy: -391.428
where: short stacking energy: -153.414
Base-Backbone interact. energy: -0.214
local terms energy: -159.986359
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -45.967
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -545.516157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.516157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.183283 (E_RNA)
where:
Base-Base interactions energy: -401.063
where: short stacking energy: -162.245
Base-Backbone interact. energy: -0.013
local terms energy: -145.159789
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -21.558
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -540.083188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.083188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.173977 (E_RNA)
where:
Base-Base interactions energy: -392.813
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.042
local terms energy: -147.319132
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -48.309
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: 5, replica: 8
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -537.205983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.205983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.624483 (E_RNA)
where:
Base-Base interactions energy: -378.413
where: short stacking energy: -148.590
Base-Backbone interact. energy: -0.039
local terms energy: -159.281245
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -44.737
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -522.450138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.450138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.746290 (E_RNA)
where:
Base-Base interactions energy: -370.481
where: short stacking energy: -150.482
Base-Backbone interact. energy: -0.026
local terms energy: -152.238944
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -47.150
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -492.731775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.731775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.530430 (E_RNA)
where:
Base-Base interactions energy: -351.868
where: short stacking energy: -131.645
Base-Backbone interact. energy: -0.159
local terms energy: -141.503145
where:
bonds (distance) C4'-P energy: -20.790
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -43.015
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -502.025514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.701951 (E_RNA)
where:
Base-Base interactions energy: -365.848
where: short stacking energy: -146.397
Base-Backbone interact. energy: -0.003
local terms energy: -136.851259
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -503.933290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.933290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.635394 (E_RNA)
where:
Base-Base interactions energy: -357.814
where: short stacking energy: -138.136
Base-Backbone interact. energy: -0.004
local terms energy: -146.817589
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -22.530
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -46.289
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -418.054647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.054647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.569598 (E_RNA)
where:
Base-Base interactions energy: -300.008
where: short stacking energy: -111.609
Base-Backbone interact. energy: -0.384
local terms energy: -121.178194
where:
bonds (distance) C4'-P energy: -15.828
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -36.474
Dist. restrs. and SS energy: 3.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -566.112504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.112504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.334100 (E_RNA)
where:
Base-Base interactions energy: -405.223
where: short stacking energy: -160.311
Base-Backbone interact. energy: -0.280
local terms energy: -160.830572
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -49.744
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -562.943012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.943012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.213709 (E_RNA)
where:
Base-Base interactions energy: -399.387
where: short stacking energy: -160.218
Base-Backbone interact. energy: -0.002
local terms energy: -164.946951
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -27.081
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -543.032137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.307152 (E_RNA)
where:
Base-Base interactions energy: -392.084
where: short stacking energy: -151.207
Base-Backbone interact. energy: -0.048
local terms energy: -151.174884
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -24.804
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -546.965412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.965412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.181022 (E_RNA)
where:
Base-Base interactions energy: -395.349
where: short stacking energy: -158.062
Base-Backbone interact. energy: -0.007
local terms energy: -151.824821
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -20.564
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -49.542
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -545.768873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.768873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.211337 (E_RNA)
where:
Base-Base interactions energy: -387.359
where: short stacking energy: -157.235
Base-Backbone interact. energy: -0.001
local terms energy: -158.851280
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -48.767
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -518.780074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.780074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.039047 (E_RNA)
where:
Base-Base interactions energy: -373.618
where: short stacking energy: -148.471
Base-Backbone interact. energy: -0.478
local terms energy: -144.943079
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -509.878828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.878828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.088469 (E_RNA)
where:
Base-Base interactions energy: -378.898
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.040
local terms energy: -131.150809
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -21.876
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -505.877385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.877385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.285884 (E_RNA)
where:
Base-Base interactions energy: -365.986
where: short stacking energy: -139.866
Base-Backbone interact. energy: -0.076
local terms energy: -140.224534
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -23.797
flat angles P-C4'-P energy: -17.666
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -519.218556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.756644 (E_RNA)
where:
Base-Base interactions energy: -370.162
where: short stacking energy: -140.968
Base-Backbone interact. energy: -0.003
local terms energy: -149.591255
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -407.973706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.973706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.145419 (E_RNA)
where:
Base-Base interactions energy: -290.230
where: short stacking energy: -105.490
Base-Backbone interact. energy: -0.196
local terms energy: -123.087478
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -29.419
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -574.829305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.829305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.991501 (E_RNA)
where:
Base-Base interactions energy: -405.837
where: short stacking energy: -159.717
Base-Backbone interact. energy: -0.003
local terms energy: -169.151471
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -33.246
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -51.156
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: 4
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -554.913184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.913184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.120155 (E_RNA)
where:
Base-Base interactions energy: -389.448
where: short stacking energy: -155.535
Base-Backbone interact. energy: -0.004
local terms energy: -165.668287
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -33.992
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -49.069
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: 109
Temperature: 1.000000
Total energy: -550.112450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.112450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.340407 (E_RNA)
where:
Base-Base interactions energy: -401.141
where: short stacking energy: -162.112
Base-Backbone interact. energy: -0.001
local terms energy: -149.197794
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -51.095
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: 10
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -546.216566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.216566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.545473 (E_RNA)
where:
Base-Base interactions energy: -395.130
where: short stacking energy: -159.479
Base-Backbone interact. energy: -0.000
local terms energy: -151.415103
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -48.889
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: 109
Temperature: 1.100000
Total energy: -531.230586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.474147 (E_RNA)
where:
Base-Base interactions energy: -382.171
where: short stacking energy: -147.402
Base-Backbone interact. energy: -0.123
local terms energy: -149.179289
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -521.794789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.794789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.178631 (E_RNA)
where:
Base-Base interactions energy: -370.818
where: short stacking energy: -138.541
Base-Backbone interact. energy: -0.377
local terms energy: -150.983136
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -519.010351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.010351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.642680 (E_RNA)
where:
Base-Base interactions energy: -368.690
where: short stacking energy: -142.305
Base-Backbone interact. energy: -0.004
local terms energy: -150.948555
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -502.015229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.015229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.269278 (E_RNA)
where:
Base-Base interactions energy: -361.938
where: short stacking energy: -141.279
Base-Backbone interact. energy: -0.108
local terms energy: -140.222755
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -9.745
tors. eta vs tors. theta energy: -45.788
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: 109
Temperature: 1.300000
Total energy: -508.797763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.797763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.167992 (E_RNA)
where:
Base-Base interactions energy: -366.404
where: short stacking energy: -135.265
Base-Backbone interact. energy: -0.004
local terms energy: -142.759776
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -46.238
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: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -414.295289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.295289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.421516 (E_RNA)
where:
Base-Base interactions energy: -295.753
where: short stacking energy: -108.483
Base-Backbone interact. energy: -0.284
local terms energy: -124.587541
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -29.847
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -569.031831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.430164 (E_RNA)
where:
Base-Base interactions energy: -403.004
where: short stacking energy: -160.095
Base-Backbone interact. energy: -0.026
local terms energy: -166.400109
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -51.795
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: 4
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -551.525284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.525284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.694497 (E_RNA)
where:
Base-Base interactions energy: -385.844
where: short stacking energy: -150.986
Base-Backbone interact. energy: -0.003
local terms energy: -165.915021
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -33.712
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -47.701
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -552.063498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.063498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.404741 (E_RNA)
where:
Base-Base interactions energy: -396.273
where: short stacking energy: -155.592
Base-Backbone interact. energy: -0.123
local terms energy: -156.008396
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -541.552805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.777706 (E_RNA)
where:
Base-Base interactions energy: -396.157
where: short stacking energy: -150.220
Base-Backbone interact. energy: -0.003
local terms energy: -145.617981
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -533.791437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.791437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.118874 (E_RNA)
where:
Base-Base interactions energy: -385.138
where: short stacking energy: -150.701
Base-Backbone interact. energy: 2.151
local terms energy: -151.132473
where:
bonds (distance) C4'-P energy: -26.560
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -537.838768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.838768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.006329 (E_RNA)
where:
Base-Base interactions energy: -389.347
where: short stacking energy: -151.678
Base-Backbone interact. energy: -0.001
local terms energy: -148.940963
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -505.902777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.902777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.387801 (E_RNA)
where:
Base-Base interactions energy: -363.768
where: short stacking energy: -137.233
Base-Backbone interact. energy: -0.312
local terms energy: -142.307867
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -42.576
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -498.439254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.439254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.798282 (E_RNA)
where:
Base-Base interactions energy: -376.529
where: short stacking energy: -144.203
Base-Backbone interact. energy: -0.010
local terms energy: -122.259006
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -40.196
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -511.817860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.728879 (E_RNA)
where:
Base-Base interactions energy: -370.604
where: short stacking energy: -149.725
Base-Backbone interact. energy: -0.029
local terms energy: -142.095772
where:
bonds (distance) C4'-P energy: -22.324
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -50.484
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: 10, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -426.431593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.431593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.140035 (E_RNA)
where:
Base-Base interactions energy: -317.714
where: short stacking energy: -117.106
Base-Backbone interact. energy: 0.474
local terms energy: -111.899561
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -13.537
tors. eta vs tors. theta energy: -30.134
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -562.194253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.407207 (E_RNA)
where:
Base-Base interactions energy: -397.423
where: short stacking energy: -159.767
Base-Backbone interact. energy: 0.475
local terms energy: -165.459027
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -50.053
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: 10
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -562.664394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.664394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.040742 (E_RNA)
where:
Base-Base interactions energy: -403.424
where: short stacking energy: -164.983
Base-Backbone interact. energy: -0.013
local terms energy: -159.604007
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -50.300
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -546.659523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.659523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.818040 (E_RNA)
where:
Base-Base interactions energy: -386.969
where: short stacking energy: -152.870
Base-Backbone interact. energy: -0.044
local terms energy: -159.805006
where:
bonds (distance) C4'-P energy: -22.423
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -26.113
tors. eta vs tors. theta energy: -46.597
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: 5
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -548.755537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.755537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.120730 (E_RNA)
where:
Base-Base interactions energy: -395.709
where: short stacking energy: -158.967
Base-Backbone interact. energy: -0.031
local terms energy: -154.205951
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -50.534
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -530.574254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.574254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.890023 (E_RNA)
where:
Base-Base interactions energy: -382.747
where: short stacking energy: -147.263
Base-Backbone interact. energy: -0.002
local terms energy: -148.140938
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -47.879
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: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -513.332727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.332727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.281695 (E_RNA)
where:
Base-Base interactions energy: -367.506
where: short stacking energy: -138.658
Base-Backbone interact. energy: -0.001
local terms energy: -146.774534
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -40.485
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -530.883133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.883133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.555900 (E_RNA)
where:
Base-Base interactions energy: -374.948
where: short stacking energy: -146.896
Base-Backbone interact. energy: -0.001
local terms energy: -157.034248
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -513.989647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.989647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.363924 (E_RNA)
where:
Base-Base interactions energy: -375.474
where: short stacking energy: -151.203
Base-Backbone interact. energy: -0.594
local terms energy: -138.295933
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -505.219668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.624059 (E_RNA)
where:
Base-Base interactions energy: -364.950
where: short stacking energy: -150.379
Base-Backbone interact. energy: -0.005
local terms energy: -140.669097
where:
bonds (distance) C4'-P energy: -16.945
bonds (distance) P-C4' energy: -24.500
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -48.249
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -432.129992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.129992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.512988 (E_RNA)
where:
Base-Base interactions energy: -302.454
where: short stacking energy: -106.058
Base-Backbone interact. energy: 2.065
local terms energy: -134.304392
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -18.863
tors. eta vs tors. theta energy: -29.329
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -565.326729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.326729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.615005 (E_RNA)
where:
Base-Base interactions energy: -403.105
where: short stacking energy: -157.729
Base-Backbone interact. energy: -0.005
local terms energy: -162.505359
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -50.569
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: 9
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -564.467996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.467996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.938804 (E_RNA)
where:
Base-Base interactions energy: -407.981
where: short stacking energy: -165.727
Base-Backbone interact. energy: -0.001
local terms energy: -156.957145
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -49.530
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: 3, replica: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -542.587257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.587257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.028923 (E_RNA)
where:
Base-Base interactions energy: -387.710
where: short stacking energy: -159.607
Base-Backbone interact. energy: -0.001
local terms energy: -155.317986
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -50.699
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: 5
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -544.625785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.625785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.380308 (E_RNA)
where:
Base-Base interactions energy: -386.473
where: short stacking energy: -155.159
Base-Backbone interact. energy: -0.053
local terms energy: -159.891104
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -49.145
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -532.895084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.895084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.214163 (E_RNA)
where:
Base-Base interactions energy: -381.204
where: short stacking energy: -148.291
Base-Backbone interact. energy: -0.005
local terms energy: -152.005866
where:
bonds (distance) C4'-P energy: -22.768
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -520.640709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.640709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.201150 (E_RNA)
where:
Base-Base interactions energy: -371.068
where: short stacking energy: -143.130
Base-Backbone interact. energy: -0.003
local terms energy: -150.129580
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -48.738
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -520.176304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.176304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.333290 (E_RNA)
where:
Base-Base interactions energy: -380.331
where: short stacking energy: -152.043
Base-Backbone interact. energy: -0.000
local terms energy: -142.092920
where:
bonds (distance) C4'-P energy: -19.124
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -501.882302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.882302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.103520 (E_RNA)
where:
Base-Base interactions energy: -371.067
where: short stacking energy: -147.805
Base-Backbone interact. energy: -0.001
local terms energy: -131.035890
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -522.896022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.896022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.247558 (E_RNA)
where:
Base-Base interactions energy: -384.547
where: short stacking energy: -147.960
Base-Backbone interact. energy: -0.001
local terms energy: -138.699474
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -23.597
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -445.512539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.512539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.294915 (E_RNA)
where:
Base-Base interactions energy: -311.822
where: short stacking energy: -114.108
Base-Backbone interact. energy: -0.129
local terms energy: -135.344068
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -34.658
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -570.057562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.348878 (E_RNA)
where:
Base-Base interactions energy: -409.627
where: short stacking energy: -161.831
Base-Backbone interact. energy: -0.631
local terms energy: -160.091226
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -51.283
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -544.500799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.500799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.833379 (E_RNA)
where:
Base-Base interactions energy: -385.983
where: short stacking energy: -149.426
Base-Backbone interact. energy: -0.017
local terms energy: -158.832991
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -560.337801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.337801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.145132 (E_RNA)
where:
Base-Base interactions energy: -395.447
where: short stacking energy: -152.234
Base-Backbone interact. energy: -0.003
local terms energy: -165.695768
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -51.065
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -535.709868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.709868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.037408 (E_RNA)
where:
Base-Base interactions energy: -384.270
where: short stacking energy: -154.021
Base-Backbone interact. energy: -0.007
local terms energy: -153.253080
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -44.054
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -526.114930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.114930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.738832 (E_RNA)
where:
Base-Base interactions energy: -377.286
where: short stacking energy: -149.261
Base-Backbone interact. energy: -0.109
local terms energy: -150.491991
where:
bonds (distance) C4'-P energy: -29.996
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -43.238
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -530.268722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.268722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.363657 (E_RNA)
where:
Base-Base interactions energy: -379.188
where: short stacking energy: -147.006
Base-Backbone interact. energy: -0.014
local terms energy: -151.161355
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -524.792228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.792228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.786484 (E_RNA)
where:
Base-Base interactions energy: -371.067
where: short stacking energy: -147.646
Base-Backbone interact. energy: -0.012
local terms energy: -154.707218
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -520.015015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.015015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.651613 (E_RNA)
where:
Base-Base interactions energy: -366.459
where: short stacking energy: -135.647
Base-Backbone interact. energy: -0.001
local terms energy: -154.217598
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -50.775
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -510.360610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.360610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.722097 (E_RNA)
where:
Base-Base interactions energy: -379.079
where: short stacking energy: -149.210
Base-Backbone interact. energy: -0.025
local terms energy: -131.618450
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -43.787
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -440.777913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.915723 (E_RNA)
where:
Base-Base interactions energy: -338.374
where: short stacking energy: -121.648
Base-Backbone interact. energy: 0.698
local terms energy: -108.239375
where:
bonds (distance) C4'-P energy: -16.099
bonds (distance) P-C4' energy: -22.591
flat angles C4'-P-C4' energy: -19.826
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -31.632
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -564.459092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.459092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.723782 (E_RNA)
where:
Base-Base interactions energy: -411.128
where: short stacking energy: -164.719
Base-Backbone interact. energy: -0.043
local terms energy: -153.552654
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -48.047
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: 4
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -550.288440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.821423 (E_RNA)
where:
Base-Base interactions energy: -390.153
where: short stacking energy: -157.474
Base-Backbone interact. energy: -0.005
local terms energy: -160.664327
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -25.654
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -540.340284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.340284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.499522 (E_RNA)
where:
Base-Base interactions energy: -393.780
where: short stacking energy: -156.857
Base-Backbone interact. energy: -0.019
local terms energy: -146.700418
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -43.573
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: 1
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -543.171459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.171459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.543003 (E_RNA)
where:
Base-Base interactions energy: -390.579
where: short stacking energy: -149.791
Base-Backbone interact. energy: -0.478
local terms energy: -152.485146
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -532.757481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.201693 (E_RNA)
where:
Base-Base interactions energy: -377.763
where: short stacking energy: -150.662
Base-Backbone interact. energy: -0.005
local terms energy: -155.434277
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -527.599953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.599953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.849502 (E_RNA)
where:
Base-Base interactions energy: -376.496
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.003
local terms energy: -151.350706
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -48.061
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: 114
Temperature: 1.200000
Total energy: -540.518685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.518685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.914954 (E_RNA)
where:
Base-Base interactions energy: -385.357
where: short stacking energy: -153.924
Base-Backbone interact. energy: -0.043
local terms energy: -155.514393
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -47.492
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: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -506.494757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.494757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.141064 (E_RNA)
where:
Base-Base interactions energy: -374.899
where: short stacking energy: -150.479
Base-Backbone interact. energy: -0.017
local terms energy: -132.225583
where:
bonds (distance) C4'-P energy: -14.519
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -47.220
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -445.976708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.817681 (E_RNA)
where:
Base-Base interactions energy: -321.443
where: short stacking energy: -117.459
Base-Backbone interact. energy: -0.414
local terms energy: -125.960681
where:
bonds (distance) C4'-P energy: -21.066
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -24.824
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -37.720
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -499.544395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.544395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.165768 (E_RNA)
where:
Base-Base interactions energy: -356.903
where: short stacking energy: -140.019
Base-Backbone interact. energy: -0.415
local terms energy: -142.847857
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -25.363
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -562.346543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.346543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.407124 (E_RNA)
where:
Base-Base interactions energy: -394.462
where: short stacking energy: -155.994
Base-Backbone interact. energy: -0.003
local terms energy: -167.942128
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -32.146
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -48.913
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -555.670633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.749073 (E_RNA)
where:
Base-Base interactions energy: -402.513
where: short stacking energy: -158.824
Base-Backbone interact. energy: -0.001
local terms energy: -153.235543
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -49.453
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: 115
Temperature: 1.000000
Total energy: -558.731773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.731773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.891227 (E_RNA)
where:
Base-Base interactions energy: -390.229
where: short stacking energy: -157.268
Base-Backbone interact. energy: -0.631
local terms energy: -168.738453
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -51.888
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -550.138489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.138489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.248253 (E_RNA)
where:
Base-Base interactions energy: -398.356
where: short stacking energy: -158.470
Base-Backbone interact. energy: -0.002
local terms energy: -151.890590
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -51.276
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -534.348228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.348228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.520318 (E_RNA)
where:
Base-Base interactions energy: -388.885
where: short stacking energy: -153.472
Base-Backbone interact. energy: 0.687
local terms energy: -146.322053
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -49.341
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: 6
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -537.387695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.782081 (E_RNA)
where:
Base-Base interactions energy: -380.827
where: short stacking energy: -150.895
Base-Backbone interact. energy: -0.004
local terms energy: -156.951152
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -47.604
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: 7, replica: 5
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -516.035285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.035285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.266870 (E_RNA)
where:
Base-Base interactions energy: -376.439
where: short stacking energy: -145.712
Base-Backbone interact. energy: -0.036
local terms energy: -139.792328
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -44.816
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: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -496.799272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.799272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.310423 (E_RNA)
where:
Base-Base interactions energy: -363.189
where: short stacking energy: -134.331
Base-Backbone interact. energy: -0.013
local terms energy: -134.108047
where:
bonds (distance) C4'-P energy: -16.705
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -24.048
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -43.902
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -439.359070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.359070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.395099 (E_RNA)
where:
Base-Base interactions energy: -316.318
where: short stacking energy: -121.082
Base-Backbone interact. energy: 1.634
local terms energy: -128.710726
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -34.142
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -489.749887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.749887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.005476 (E_RNA)
where:
Base-Base interactions energy: -357.735
where: short stacking energy: -138.843
Base-Backbone interact. energy: -0.038
local terms energy: -132.232535
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -23.926
flat angles C4'-P-C4' energy: -27.489
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -43.022
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: 1, replica: 9
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -560.036531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.125102 (E_RNA)
where:
Base-Base interactions energy: -395.766
where: short stacking energy: -150.405
Base-Backbone interact. energy: -0.123
local terms energy: -164.236079
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -555.513657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.513657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.692911 (E_RNA)
where:
Base-Base interactions energy: -401.314
where: short stacking energy: -157.533
Base-Backbone interact. energy: -0.001
local terms energy: -154.377881
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -23.248
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -51.448
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: 4
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -543.231727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.467852 (E_RNA)
where:
Base-Base interactions energy: -384.924
where: short stacking energy: -155.489
Base-Backbone interact. energy: -0.011
local terms energy: -158.533474
where:
bonds (distance) C4'-P energy: -22.182
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -50.016
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -550.584014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.584014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.962055 (E_RNA)
where:
Base-Base interactions energy: -388.773
where: short stacking energy: -159.197
Base-Backbone interact. energy: -0.399
local terms energy: -161.789493
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -24.490
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -50.225
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: 6
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -527.889477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.393465 (E_RNA)
where:
Base-Base interactions energy: -381.901
where: short stacking energy: -155.021
Base-Backbone interact. energy: -0.001
local terms energy: -146.491432
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -46.189
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -525.795367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.795367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.564005 (E_RNA)
where:
Base-Base interactions energy: -385.723
where: short stacking energy: -149.529
Base-Backbone interact. energy: -0.142
local terms energy: -142.424936
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -44.854
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -518.810834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.810834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.131460 (E_RNA)
where:
Base-Base interactions energy: -376.387
where: short stacking energy: -143.935
Base-Backbone interact. energy: -0.021
local terms energy: -143.706818
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -501.112826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.112826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.060595 (E_RNA)
where:
Base-Base interactions energy: -363.797
where: short stacking energy: -145.225
Base-Backbone interact. energy: -0.418
local terms energy: -137.846202
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -23.923
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -42.593
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: 9, replica: 2
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -504.251241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.251241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.735092 (E_RNA)
where:
Base-Base interactions energy: -376.485
where: short stacking energy: -147.105
Base-Backbone interact. energy: -0.006
local terms energy: -128.243885
where:
bonds (distance) C4'-P energy: -17.227
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -43.783
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: 10, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -426.338475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.338475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.597899 (E_RNA)
where:
Base-Base interactions energy: -312.810
where: short stacking energy: -115.811
Base-Backbone interact. energy: 2.406
local terms energy: -119.227298
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -24.618
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -36.133
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -556.499128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.499128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.533353 (E_RNA)
where:
Base-Base interactions energy: -389.473
where: short stacking energy: -150.042
Base-Backbone interact. energy: -0.004
local terms energy: -167.056492
where:
bonds (distance) C4'-P energy: -29.526
bonds (distance) P-C4' energy: -33.003
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -25.686
tors. eta vs tors. theta energy: -47.286
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: 4
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -550.586673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.774456 (E_RNA)
where:
Base-Base interactions energy: -390.210
where: short stacking energy: -152.114
Base-Backbone interact. energy: -0.009
local terms energy: -160.555487
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -48.568
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -542.190507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.190507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.334024 (E_RNA)
where:
Base-Base interactions energy: -393.917
where: short stacking energy: -151.963
Base-Backbone interact. energy: -0.000
local terms energy: -148.416575
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -551.203159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.203159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.451734 (E_RNA)
where:
Base-Base interactions energy: -392.641
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.006
local terms energy: -158.803781
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -49.676
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: 6
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -528.503748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.503748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.873569 (E_RNA)
where:
Base-Base interactions energy: -380.114
where: short stacking energy: -149.103
Base-Backbone interact. energy: -0.005
local terms energy: -148.754389
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -44.810
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: 6, replica: 5
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -537.278745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.384336 (E_RNA)
where:
Base-Base interactions energy: -390.366
where: short stacking energy: -152.961
Base-Backbone interact. energy: -0.001
local terms energy: -147.017449
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -45.157
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: 7, replica: 1
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -530.761339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.761339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.783936 (E_RNA)
where:
Base-Base interactions energy: -376.481
where: short stacking energy: -151.712
Base-Backbone interact. energy: -0.126
local terms energy: -155.176754
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -511.418643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.418643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.579412 (E_RNA)
where:
Base-Base interactions energy: -366.076
where: short stacking energy: -142.691
Base-Backbone interact. energy: -0.009
local terms energy: -146.494266
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -505.577480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.577480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.048576 (E_RNA)
where:
Base-Base interactions energy: -365.363
where: short stacking energy: -148.848
Base-Backbone interact. energy: -0.244
local terms energy: -140.441570
where:
bonds (distance) C4'-P energy: -20.293
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -445.088984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.088984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.048941 (E_RNA)
where:
Base-Base interactions energy: -329.147
where: short stacking energy: -125.936
Base-Backbone interact. energy: -0.265
local terms energy: -118.637298
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -33.786
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -557.934089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.004758 (E_RNA)
where:
Base-Base interactions energy: -402.581
where: short stacking energy: -160.021
Base-Backbone interact. energy: -0.011
local terms energy: -155.412735
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -48.048
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: 4
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -555.129326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.129326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.263220 (E_RNA)
where:
Base-Base interactions energy: -404.460
where: short stacking energy: -160.389
Base-Backbone interact. energy: -0.004
local terms energy: -150.799255
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -49.933
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: 8
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -551.878767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.878767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.029944 (E_RNA)
where:
Base-Base interactions energy: -401.668
where: short stacking energy: -159.409
Base-Backbone interact. energy: -0.000
local terms energy: -152.657659
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -45.655
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -535.920061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.920061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.554843 (E_RNA)
where:
Base-Base interactions energy: -382.457
where: short stacking energy: -149.781
Base-Backbone interact. energy: -0.216
local terms energy: -153.881394
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -29.236
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -537.729573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.729573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.457943 (E_RNA)
where:
Base-Base interactions energy: -381.016
where: short stacking energy: -149.884
Base-Backbone interact. energy: -0.010
local terms energy: -158.088857
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -517.341441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.341441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.515065 (E_RNA)
where:
Base-Base interactions energy: -384.249
where: short stacking energy: -149.682
Base-Backbone interact. energy: -0.021
local terms energy: -133.245045
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -24.240
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -47.044
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -517.731164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.731164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.521701 (E_RNA)
where:
Base-Base interactions energy: -373.304
where: short stacking energy: -141.534
Base-Backbone interact. energy: -0.021
local terms energy: -145.196184
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -46.510
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: 2
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -508.203013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.203013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.589375 (E_RNA)
where:
Base-Base interactions energy: -364.112
where: short stacking energy: -134.298
Base-Backbone interact. energy: -0.000
local terms energy: -144.476661
where:
bonds (distance) C4'-P energy: -23.459
bonds (distance) P-C4' energy: -31.685
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -517.430181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.430181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.097038 (E_RNA)
where:
Base-Base interactions energy: -375.564
where: short stacking energy: -146.075
Base-Backbone interact. energy: -0.617
local terms energy: -141.915760
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -44.452
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -449.770235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.770235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.441739 (E_RNA)
where:
Base-Base interactions energy: -321.822
where: short stacking energy: -115.431
Base-Backbone interact. energy: -0.312
local terms energy: -128.307778
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -29.881
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: 1, replica: 9
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -560.162678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.162678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.432938 (E_RNA)
where:
Base-Base interactions energy: -392.722
where: short stacking energy: -158.511
Base-Backbone interact. energy: -0.000
local terms energy: -167.710811
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -34.931
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -48.691
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: 119
Temperature: 0.950000
Total energy: -552.207886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.207886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.375961 (E_RNA)
where:
Base-Base interactions energy: -398.727
where: short stacking energy: -159.059
Base-Backbone interact. energy: -0.123
local terms energy: -153.841633
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -45.654
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -542.684024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.856245 (E_RNA)
where:
Base-Base interactions energy: -384.775
where: short stacking energy: -150.308
Base-Backbone interact. energy: -0.003
local terms energy: -158.078531
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -47.609
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: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -544.421918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.592829 (E_RNA)
where:
Base-Base interactions energy: -389.471
where: short stacking energy: -153.053
Base-Backbone interact. energy: -0.000
local terms energy: -155.121663
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -47.659
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -528.953639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.953639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.476557 (E_RNA)
where:
Base-Base interactions energy: -381.107
where: short stacking energy: -151.729
Base-Backbone interact. energy: -0.006
local terms energy: -148.362919
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -19.578
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -515.765207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.765207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.646136 (E_RNA)
where:
Base-Base interactions energy: -370.208
where: short stacking energy: -146.640
Base-Backbone interact. energy: -0.092
local terms energy: -146.346043
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -46.393
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: 7, replica: 6
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -518.135481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.135481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.400534 (E_RNA)
where:
Base-Base interactions energy: -372.464
where: short stacking energy: -143.169
Base-Backbone interact. energy: -0.012
local terms energy: -147.362692
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -26.608
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -515.675848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.675848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.908609 (E_RNA)
where:
Base-Base interactions energy: -368.269
where: short stacking energy: -142.955
Base-Backbone interact. energy: -0.080
local terms energy: -147.559575
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -23.061
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -44.710
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -494.049264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.049264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.583613 (E_RNA)
where:
Base-Base interactions energy: -351.601
where: short stacking energy: -140.512
Base-Backbone interact. energy: -0.017
local terms energy: -142.964789
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -42.133
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: 3
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -431.697552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.697552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.229039 (E_RNA)
where:
Base-Base interactions energy: -303.648
where: short stacking energy: -104.770
Base-Backbone interact. energy: -0.407
local terms energy: -128.174469
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -28.104
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -559.217455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.217455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.263432 (E_RNA)
where:
Base-Base interactions energy: -395.815
where: short stacking energy: -159.474
Base-Backbone interact. energy: -0.054
local terms energy: -163.395117
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -21.112
tors. eta vs tors. theta energy: -50.097
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -553.272881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.272881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.417471 (E_RNA)
where:
Base-Base interactions energy: -398.133
where: short stacking energy: -165.316
Base-Backbone interact. energy: -0.001
local terms energy: -155.283126
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -49.923
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: 5
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -550.838394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.838394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.976590 (E_RNA)
where:
Base-Base interactions energy: -388.286
where: short stacking energy: -157.888
Base-Backbone interact. energy: -0.001
local terms energy: -162.689892
where:
bonds (distance) C4'-P energy: -30.578
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -46.391
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: 4
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -532.416685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.416685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.122651 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -154.636
Base-Backbone interact. energy: -0.001
local terms energy: -148.247089
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -524.938245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.938245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.217437 (E_RNA)
where:
Base-Base interactions energy: -373.180
where: short stacking energy: -142.757
Base-Backbone interact. energy: -0.001
local terms energy: -152.036189
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -48.433
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: 120
Temperature: 1.150000
Total energy: -523.650833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.650833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.023352 (E_RNA)
where:
Base-Base interactions energy: -385.573
where: short stacking energy: -153.542
Base-Backbone interact. energy: -0.002
local terms energy: -138.447961
where:
bonds (distance) C4'-P energy: -12.485
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -49.960
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: 7
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -516.516757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.516757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.951349 (E_RNA)
where:
Base-Base interactions energy: -374.959
where: short stacking energy: -145.542
Base-Backbone interact. energy: -0.217
local terms energy: -141.776121
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -517.634728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.634728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.040904 (E_RNA)
where:
Base-Base interactions energy: -381.080
where: short stacking energy: -149.731
Base-Backbone interact. energy: -0.024
local terms energy: -138.306128
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -22.942
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -46.494
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -506.142097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.142097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.566065 (E_RNA)
where:
Base-Base interactions energy: -370.463
where: short stacking energy: -141.571
Base-Backbone interact. energy: -0.001
local terms energy: -136.101927
where:
bonds (distance) C4'-P energy: -19.593
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -43.885
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: 10, replica: 3
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -431.921122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.921122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.269524 (E_RNA)
where:
Base-Base interactions energy: -325.727
where: short stacking energy: -120.060
Base-Backbone interact. energy: 1.296
local terms energy: -108.011190
where:
bonds (distance) C4'-P energy: -21.683
bonds (distance) P-C4' energy: -12.954
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -33.867
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -567.134936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.485203 (E_RNA)
where:
Base-Base interactions energy: -401.142
where: short stacking energy: -160.166
Base-Backbone interact. energy: -0.002
local terms energy: -166.340508
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -52.205
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -556.531214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.531214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.888590 (E_RNA)
where:
Base-Base interactions energy: -397.377
where: short stacking energy: -156.122
Base-Backbone interact. energy: -0.059
local terms energy: -159.452609
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -51.021
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -550.016240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.016240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.369775 (E_RNA)
where:
Base-Base interactions energy: -394.312
where: short stacking energy: -156.301
Base-Backbone interact. energy: -0.003
local terms energy: -156.054453
where:
bonds (distance) C4'-P energy: -24.187
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -542.431571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.431571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.989873 (E_RNA)
where:
Base-Base interactions energy: -390.192
where: short stacking energy: -157.540
Base-Backbone interact. energy: -0.040
local terms energy: -152.757495
where:
bonds (distance) C4'-P energy: -22.980
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -45.623
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: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -531.534899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.534899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.932816 (E_RNA)
where:
Base-Base interactions energy: -381.055
where: short stacking energy: -150.867
Base-Backbone interact. energy: -0.002
local terms energy: -150.876150
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -49.113
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: 7
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -524.764067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.764067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.997247 (E_RNA)
where:
Base-Base interactions energy: -371.429
where: short stacking energy: -141.168
Base-Backbone interact. energy: -0.140
local terms energy: -153.428133
where:
bonds (distance) C4'-P energy: -32.133
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -44.448
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -511.801795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.801795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.072481 (E_RNA)
where:
Base-Base interactions energy: -369.247
where: short stacking energy: -144.892
Base-Backbone interact. energy: -0.168
local terms energy: -142.657569
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -23.893
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -502.795573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.795573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.144625 (E_RNA)
where:
Base-Base interactions energy: -352.537
where: short stacking energy: -137.218
Base-Backbone interact. energy: -0.011
local terms energy: -150.596230
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -23.252
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -516.817323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.817323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.955815 (E_RNA)
where:
Base-Base interactions energy: -373.318
where: short stacking energy: -141.883
Base-Backbone interact. energy: -0.140
local terms energy: -144.014941
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.138 (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: 3
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -445.053930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.053930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.848932 (E_RNA)
where:
Base-Base interactions energy: -337.467
where: short stacking energy: -119.927
Base-Backbone interact. energy: 0.734
local terms energy: -112.115863
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -22.800
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -32.655
Dist. restrs. and SS energy: 3.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -573.484402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.484402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.561875 (E_RNA)
where:
Base-Base interactions energy: -411.823
where: short stacking energy: -165.047
Base-Backbone interact. energy: -0.005
local terms energy: -161.884609
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -35.245
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -50.086
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -555.414760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.592221 (E_RNA)
where:
Base-Base interactions energy: -392.457
where: short stacking energy: -159.479
Base-Backbone interact. energy: -0.006
local terms energy: -163.128836
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -551.336593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.336593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.439550 (E_RNA)
where:
Base-Base interactions energy: -389.920
where: short stacking energy: -156.810
Base-Backbone interact. energy: -0.004
local terms energy: -161.515440
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -51.957
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -542.035767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.035767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.171618 (E_RNA)
where:
Base-Base interactions energy: -387.317
where: short stacking energy: -150.672
Base-Backbone interact. energy: -0.003
local terms energy: -154.851198
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -25.865
tors. eta vs tors. theta energy: -47.282
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -539.950106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.950106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.152448 (E_RNA)
where:
Base-Base interactions energy: -389.194
where: short stacking energy: -146.299
Base-Backbone interact. energy: -0.026
local terms energy: -150.932518
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -44.109
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: 4
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -516.715814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.715814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.182582 (E_RNA)
where:
Base-Base interactions energy: -374.800
where: short stacking energy: -149.258
Base-Backbone interact. energy: -0.006
local terms energy: -144.078142
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -20.202
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -526.487938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.487938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.986035 (E_RNA)
where:
Base-Base interactions energy: -390.503
where: short stacking energy: -152.357
Base-Backbone interact. energy: 4.253
local terms energy: -141.143330
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -521.134502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.134502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.302739 (E_RNA)
where:
Base-Base interactions energy: -378.204
where: short stacking energy: -149.801
Base-Backbone interact. energy: -0.020
local terms energy: -143.079588
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -24.789
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -46.837
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: 9, replica: 6
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -491.791447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.791447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.569566 (E_RNA)
where:
Base-Base interactions energy: -357.038
where: short stacking energy: -131.938
Base-Backbone interact. energy: -0.005
local terms energy: -135.527214
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -40.933
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -417.441441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.441441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.976974 (E_RNA)
where:
Base-Base interactions energy: -313.553
where: short stacking energy: -115.977
Base-Backbone interact. energy: -0.396
local terms energy: -107.098369
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -21.259
flat angles P-C4'-P energy: -16.629
tors. eta vs tors. theta energy: -30.609
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -568.062521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.062521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.442368 (E_RNA)
where:
Base-Base interactions energy: -400.863
where: short stacking energy: -156.641
Base-Backbone interact. energy: -0.001
local terms energy: -167.578140
where:
bonds (distance) C4'-P energy: -32.967
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -48.117
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -558.738051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.988824 (E_RNA)
where:
Base-Base interactions energy: -399.362
where: short stacking energy: -159.802
Base-Backbone interact. energy: -0.000
local terms energy: -159.626115
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -48.764
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: 9
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -548.181066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.181066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.464671 (E_RNA)
where:
Base-Base interactions energy: -392.371
where: short stacking energy: -155.568
Base-Backbone interact. energy: -0.045
local terms energy: -156.048351
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -47.841
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: 5
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -547.066753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.066753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.516543 (E_RNA)
where:
Base-Base interactions energy: -387.888
where: short stacking energy: -148.397
Base-Backbone interact. energy: -0.284
local terms energy: -159.344536
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -32.169
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -535.098353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.098353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.317438 (E_RNA)
where:
Base-Base interactions energy: -383.595
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.181
local terms energy: -151.541287
where:
bonds (distance) C4'-P energy: -31.468
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -45.398
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: 10
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -511.879285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.879285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.481607 (E_RNA)
where:
Base-Base interactions energy: -366.872
where: short stacking energy: -140.869
Base-Backbone interact. energy: -0.089
local terms energy: -145.520272
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -506.135746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.135746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.631095 (E_RNA)
where:
Base-Base interactions energy: -361.500
where: short stacking energy: -136.806
Base-Backbone interact. energy: -0.004
local terms energy: -145.127866
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -43.880
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: 2
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -523.739270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.739270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.087465 (E_RNA)
where:
Base-Base interactions energy: -376.760
where: short stacking energy: -150.176
Base-Backbone interact. energy: -0.002
local terms energy: -147.325355
where:
bonds (distance) C4'-P energy: -22.354
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -46.782
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: 9, replica: 6
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -500.219546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.219546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.856696 (E_RNA)
where:
Base-Base interactions energy: -353.115
where: short stacking energy: -137.744
Base-Backbone interact. energy: -0.102
local terms energy: -147.639543
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -41.953
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -453.969211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.969211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.699738 (E_RNA)
where:
Base-Base interactions energy: -326.568
where: short stacking energy: -128.049
Base-Backbone interact. energy: -0.580
local terms energy: -128.955975
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -34.854
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -560.500013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.500013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.773586 (E_RNA)
where:
Base-Base interactions energy: -402.960
where: short stacking energy: -159.941
Base-Backbone interact. energy: -0.010
local terms energy: -157.803048
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -28.550
tors. eta vs tors. theta energy: -47.362
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -551.923189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.923189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.273500 (E_RNA)
where:
Base-Base interactions energy: -393.376
where: short stacking energy: -153.431
Base-Backbone interact. energy: -0.002
local terms energy: -158.895751
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -49.655
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -545.306185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.306185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.854155 (E_RNA)
where:
Base-Base interactions energy: -393.619
where: short stacking energy: -156.356
Base-Backbone interact. energy: -0.171
local terms energy: -152.063776
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -43.941
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -550.232371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.232371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.306424 (E_RNA)
where:
Base-Base interactions energy: -394.229
where: short stacking energy: -159.960
Base-Backbone interact. energy: -0.006
local terms energy: -157.128934
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -34.671
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -47.963
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -541.581000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.581000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.964188 (E_RNA)
where:
Base-Base interactions energy: -377.613
where: short stacking energy: -150.122
Base-Backbone interact. energy: -0.001
local terms energy: -164.350469
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -49.877
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: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -514.421625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.421625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.939757 (E_RNA)
where:
Base-Base interactions energy: -371.194
where: short stacking energy: -146.422
Base-Backbone interact. energy: 0.262
local terms energy: -144.007550
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -43.927
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: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -516.038187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.267727 (E_RNA)
where:
Base-Base interactions energy: -374.374
where: short stacking energy: -142.110
Base-Backbone interact. energy: -0.005
local terms energy: -141.888766
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -43.378
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -498.412688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.412688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.025568 (E_RNA)
where:
Base-Base interactions energy: -362.812
where: short stacking energy: -142.026
Base-Backbone interact. energy: -0.073
local terms energy: -136.952190
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -41.756
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -520.693799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.693799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.574011 (E_RNA)
where:
Base-Base interactions energy: -378.239
where: short stacking energy: -150.874
Base-Backbone interact. energy: -0.054
local terms energy: -143.280818
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -45.769
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: 10, replica: 3
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -432.826860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.826860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.328421 (E_RNA)
where:
Base-Base interactions energy: -327.860
where: short stacking energy: -123.182
Base-Backbone interact. energy: 1.196
local terms energy: -112.231093
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -24.443
flat angles P-C4'-P energy: -10.812
tors. eta vs tors. theta energy: -32.731
Dist. restrs. and SS energy: 5.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -557.577272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.577272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.696078 (E_RNA)
where:
Base-Base interactions energy: -396.326
where: short stacking energy: -157.472
Base-Backbone interact. energy: -0.001
local terms energy: -161.445392
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -50.732
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -559.568061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.568061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.985429 (E_RNA)
where:
Base-Base interactions energy: -395.569
where: short stacking energy: -151.098
Base-Backbone interact. energy: -0.007
local terms energy: -164.409571
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -32.953
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -50.751
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: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -557.348363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.348363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.451600 (E_RNA)
where:
Base-Base interactions energy: -400.369
where: short stacking energy: -154.075
Base-Backbone interact. energy: -0.001
local terms energy: -157.081732
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -47.434
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -541.481196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.481196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.224226 (E_RNA)
where:
Base-Base interactions energy: -383.814
where: short stacking energy: -148.824
Base-Backbone interact. energy: -0.022
local terms energy: -158.508584
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -25.068
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -533.231390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.231390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.725153 (E_RNA)
where:
Base-Base interactions energy: -387.225
where: short stacking energy: -152.177
Base-Backbone interact. energy: -0.001
local terms energy: -146.498980
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -17.985
tors. eta vs tors. theta energy: -48.500
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: 6, replica: 10
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -514.144271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.144271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.288661 (E_RNA)
where:
Base-Base interactions energy: -369.301
where: short stacking energy: -139.886
Base-Backbone interact. energy: -0.008
local terms energy: -144.979673
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -522.727979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.727979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.208135 (E_RNA)
where:
Base-Base interactions energy: -368.953
where: short stacking energy: -146.058
Base-Backbone interact. energy: -0.000
local terms energy: -154.254459
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -34.912
flat angles P-C4'-P energy: -26.364
tors. eta vs tors. theta energy: -46.305
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: 125
Temperature: 1.250000
Total energy: -512.355954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.852877 (E_RNA)
where:
Base-Base interactions energy: -373.722
where: short stacking energy: -144.241
Base-Backbone interact. energy: -0.004
local terms energy: -139.628424
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -491.096974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.096974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.723931 (E_RNA)
where:
Base-Base interactions energy: -359.071
where: short stacking energy: -132.232
Base-Backbone interact. energy: -0.001
local terms energy: -135.009945
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -44.092
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -417.910842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.910842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.366620 (E_RNA)
where:
Base-Base interactions energy: -303.818
where: short stacking energy: -117.634
Base-Backbone interact. energy: 1.652
local terms energy: -120.218611
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -22.719
flat angles C4'-P-C4' energy: -17.764
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -34.049
Dist. restrs. and SS energy: 4.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -566.278351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.278351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.461646 (E_RNA)
where:
Base-Base interactions energy: -400.873
where: short stacking energy: -162.398
Base-Backbone interact. energy: -0.251
local terms energy: -165.966734
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -35.583
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -51.293
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -559.463056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.463056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.727702 (E_RNA)
where:
Base-Base interactions energy: -396.397
where: short stacking energy: -153.768
Base-Backbone interact. energy: -0.001
local terms energy: -163.329362
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -49.656
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -543.738992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.738992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.963254 (E_RNA)
where:
Base-Base interactions energy: -388.329
where: short stacking energy: -152.479
Base-Backbone interact. energy: -0.128
local terms energy: -155.506353
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -22.722
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -50.316
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: 4, replica: 9
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -537.792329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.792329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.284913 (E_RNA)
where:
Base-Base interactions energy: -391.383
where: short stacking energy: -151.525
Base-Backbone interact. energy: -0.496
local terms energy: -146.405795
where:
bonds (distance) C4'-P energy: -20.531
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -44.723
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -538.621443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.621443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.676785 (E_RNA)
where:
Base-Base interactions energy: -388.473
where: short stacking energy: -151.525
Base-Backbone interact. energy: -0.055
local terms energy: -150.149118
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -47.713
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: 6, replica: 7
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -528.256599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.256599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.505202 (E_RNA)
where:
Base-Base interactions energy: -379.708
where: short stacking energy: -151.121
Base-Backbone interact. energy: 0.330
local terms energy: -149.126987
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -530.954616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.954616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.080258 (E_RNA)
where:
Base-Base interactions energy: -369.805
where: short stacking energy: -145.164
Base-Backbone interact. energy: -0.104
local terms energy: -161.171036
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -46.951
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -512.520280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.875830 (E_RNA)
where:
Base-Base interactions energy: -367.294
where: short stacking energy: -137.800
Base-Backbone interact. energy: -0.055
local terms energy: -145.527006
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -18.367
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -47.756
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: 9, replica: 4
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -481.708240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.708240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.520574 (E_RNA)
where:
Base-Base interactions energy: -342.162
where: short stacking energy: -135.073
Base-Backbone interact. energy: -0.412
local terms energy: -142.845321
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -41.192
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -433.155758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.155758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.463818 (E_RNA)
where:
Base-Base interactions energy: -302.731
where: short stacking energy: -107.012
Base-Backbone interact. energy: 1.506
local terms energy: -133.239077
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -32.546
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -577.298875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.298875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.370869 (E_RNA)
where:
Base-Base interactions energy: -407.942
where: short stacking energy: -162.140
Base-Backbone interact. energy: -0.003
local terms energy: -169.426492
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -52.002
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -550.386522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.386522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.793405 (E_RNA)
where:
Base-Base interactions energy: -389.615
where: short stacking energy: -150.703
Base-Backbone interact. energy: -0.027
local terms energy: -161.151812
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -557.127331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.773532 (E_RNA)
where:
Base-Base interactions energy: -391.954
where: short stacking energy: -157.358
Base-Backbone interact. energy: -0.002
local terms energy: -165.817334
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -542.053131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.053131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.174278 (E_RNA)
where:
Base-Base interactions energy: -395.808
where: short stacking energy: -159.059
Base-Backbone interact. energy: -0.004
local terms energy: -146.361912
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -46.304
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: 9
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -531.016998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.016998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.179049 (E_RNA)
where:
Base-Base interactions energy: -383.003
where: short stacking energy: -150.135
Base-Backbone interact. energy: -0.413
local terms energy: -147.763090
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -22.249
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -47.360
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -516.033987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.033987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.375106 (E_RNA)
where:
Base-Base interactions energy: -373.164
where: short stacking energy: -139.526
Base-Backbone interact. energy: -0.009
local terms energy: -143.201572
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -510.867349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.867349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.116401 (E_RNA)
where:
Base-Base interactions energy: -361.379
where: short stacking energy: -135.196
Base-Backbone interact. energy: -0.007
local terms energy: -149.730133
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -44.800
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: 4
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -492.993628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.993628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.469537 (E_RNA)
where:
Base-Base interactions energy: -358.727
where: short stacking energy: -135.651
Base-Backbone interact. energy: -0.089
local terms energy: -134.653979
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -41.510
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -512.927770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.927770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.320484 (E_RNA)
where:
Base-Base interactions energy: -366.427
where: short stacking energy: -137.996
Base-Backbone interact. energy: -0.004
local terms energy: -146.888987
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -44.286
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: 10, replica: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -415.853951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.853951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.820370 (E_RNA)
where:
Base-Base interactions energy: -304.091
where: short stacking energy: -118.100
Base-Backbone interact. energy: 0.789
local terms energy: -118.518390
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -23.642
flat angles P-C4'-P energy: -18.560
tors. eta vs tors. theta energy: -33.480
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -558.295520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.375260 (E_RNA)
where:
Base-Base interactions energy: -390.084
where: short stacking energy: -152.935
Base-Backbone interact. energy: -0.009
local terms energy: -168.282733
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -561.607263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.656995 (E_RNA)
where:
Base-Base interactions energy: -391.520
where: short stacking energy: -153.424
Base-Backbone interact. energy: -0.005
local terms energy: -171.204628
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -27.986
tors. eta vs tors. theta energy: -49.569
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -551.992064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.992064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.337737 (E_RNA)
where:
Base-Base interactions energy: -394.238
where: short stacking energy: -157.870
Base-Backbone interact. energy: -0.289
local terms energy: -158.630282
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -535.089216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.089216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.486563 (E_RNA)
where:
Base-Base interactions energy: -384.492
where: short stacking energy: -158.059
Base-Backbone interact. energy: -0.001
local terms energy: -150.993332
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -539.871450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.871450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.877674 (E_RNA)
where:
Base-Base interactions energy: -389.020
where: short stacking energy: -148.988
Base-Backbone interact. energy: -0.043
local terms energy: -150.814470
where:
bonds (distance) C4'-P energy: -24.705
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -49.896
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -528.643207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.643207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.312191 (E_RNA)
where:
Base-Base interactions energy: -382.776
where: short stacking energy: -146.134
Base-Backbone interact. energy: 0.405
local terms energy: -146.941536
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -43.687
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: 4
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -502.959483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.959483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.571052 (E_RNA)
where:
Base-Base interactions energy: -365.696
where: short stacking energy: -144.392
Base-Backbone interact. energy: 2.836
local terms energy: -141.458589
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -516.673188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.673188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.340524 (E_RNA)
where:
Base-Base interactions energy: -372.451
where: short stacking energy: -149.413
Base-Backbone interact. energy: -0.043
local terms energy: -145.395899
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -49.101
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -496.624368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.624368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.966162 (E_RNA)
where:
Base-Base interactions energy: -359.236
where: short stacking energy: -133.385
Base-Backbone interact. energy: 2.189
local terms energy: -139.919374
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -42.952
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -424.405085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.405085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.755604 (E_RNA)
where:
Base-Base interactions energy: -314.050
where: short stacking energy: -115.693
Base-Backbone interact. energy: -1.090
local terms energy: -116.616031
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -19.455
flat angles P-C4'-P energy: -12.961
tors. eta vs tors. theta energy: -33.281
Dist. restrs. and SS energy: 7.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -559.487930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.487930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.774243 (E_RNA)
where:
Base-Base interactions energy: -407.486
where: short stacking energy: -163.367
Base-Backbone interact. energy: -0.001
local terms energy: -152.286560
where:
bonds (distance) C4'-P energy: -21.871
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -46.212
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: 8
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -560.185290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.185290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.432544 (E_RNA)
where:
Base-Base interactions energy: -398.858
where: short stacking energy: -158.800
Base-Backbone interact. energy: -0.001
local terms energy: -161.575950
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -26.520
tors. eta vs tors. theta energy: -49.551
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -539.095216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.149836 (E_RNA)
where:
Base-Base interactions energy: -396.654
where: short stacking energy: -158.212
Base-Backbone interact. energy: -0.241
local terms energy: -142.254158
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -541.977160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.977160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.315017 (E_RNA)
where:
Base-Base interactions energy: -387.174
where: short stacking energy: -150.628
Base-Backbone interact. energy: -0.004
local terms energy: -155.136845
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -525.318684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.318684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.400447 (E_RNA)
where:
Base-Base interactions energy: -379.317
where: short stacking energy: -149.788
Base-Backbone interact. energy: -0.001
local terms energy: -146.082035
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -25.872
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -541.285962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.285962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.583146 (E_RNA)
where:
Base-Base interactions energy: -377.352
where: short stacking energy: -154.557
Base-Backbone interact. energy: -0.138
local terms energy: -164.092626
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -50.123
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: 7, replica: 2
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -539.905048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.905048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.982915 (E_RNA)
where:
Base-Base interactions energy: -388.275
where: short stacking energy: -145.292
Base-Backbone interact. energy: -0.090
local terms energy: -151.618057
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -48.088
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: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -526.195667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.195667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.310915 (E_RNA)
where:
Base-Base interactions energy: -391.164
where: short stacking energy: -158.609
Base-Backbone interact. energy: -0.591
local terms energy: -134.556126
where:
bonds (distance) C4'-P energy: -20.148
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -45.130
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: 9, replica: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -496.690233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.690233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.951779 (E_RNA)
where:
Base-Base interactions energy: -351.570
where: short stacking energy: -130.520
Base-Backbone interact. energy: -0.030
local terms energy: -145.351528
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -42.737
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -418.844416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.844416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.618008 (E_RNA)
where:
Base-Base interactions energy: -310.234
where: short stacking energy: -110.544
Base-Backbone interact. energy: 2.438
local terms energy: -114.821885
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -24.249
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -31.320
Dist. restrs. and SS energy: 3.774 (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: 130
Temperature: 0.900000
Total energy: -567.086228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.220961 (E_RNA)
where:
Base-Base interactions energy: -393.621
where: short stacking energy: -157.518
Base-Backbone interact. energy: 0.097
local terms energy: -173.696624
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -33.348
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -561.674583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.674583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.840402 (E_RNA)
where:
Base-Base interactions energy: -399.363
where: short stacking energy: -159.272
Base-Backbone interact. energy: -0.581
local terms energy: -161.896090
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -556.375028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.375028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.924617 (E_RNA)
where:
Base-Base interactions energy: -399.968
where: short stacking energy: -159.244
Base-Backbone interact. energy: 0.200
local terms energy: -157.157254
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -44.748
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: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -537.374212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.374212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.551203 (E_RNA)
where:
Base-Base interactions energy: -384.968
where: short stacking energy: -153.648
Base-Backbone interact. energy: -0.291
local terms energy: -152.292693
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -47.617
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: 4
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -531.101886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.101886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.311498 (E_RNA)
where:
Base-Base interactions energy: -381.992
where: short stacking energy: -146.891
Base-Backbone interact. energy: -0.002
local terms energy: -149.484510
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -524.291457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.291457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.492004 (E_RNA)
where:
Base-Base interactions energy: -376.815
where: short stacking energy: -146.474
Base-Backbone interact. energy: -0.564
local terms energy: -147.112588
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -21.601
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -45.849
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -509.582330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.012290 (E_RNA)
where:
Base-Base interactions energy: -370.749
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.286
local terms energy: -138.977091
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -47.876
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -509.668148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.986420 (E_RNA)
where:
Base-Base interactions energy: -368.107
where: short stacking energy: -137.110
Base-Backbone interact. energy: -0.307
local terms energy: -141.571967
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -24.917
flat angles C4'-P-C4' energy: -26.307
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -495.727987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.727987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.178656 (E_RNA)
where:
Base-Base interactions energy: -375.043
where: short stacking energy: -142.545
Base-Backbone interact. energy: 0.813
local terms energy: -123.082492
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -21.607
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -43.815
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -423.335131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.335131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.467586 (E_RNA)
where:
Base-Base interactions energy: -310.546
where: short stacking energy: -112.908
Base-Backbone interact. energy: -0.165
local terms energy: -114.756258
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -24.038
flat angles P-C4'-P energy: -9.131
tors. eta vs tors. theta energy: -32.751
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -564.821155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.821155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.014196 (E_RNA)
where:
Base-Base interactions energy: -401.081
where: short stacking energy: -163.468
Base-Backbone interact. energy: -0.020
local terms energy: -164.033999
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -52.111
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -567.827621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.827621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.003114 (E_RNA)
where:
Base-Base interactions energy: -398.786
where: short stacking energy: -158.615
Base-Backbone interact. energy: -0.001
local terms energy: -169.907650
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -28.674
tors. eta vs tors. theta energy: -48.330
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -559.137914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.137914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.452525 (E_RNA)
where:
Base-Base interactions energy: -398.784
where: short stacking energy: -164.779
Base-Backbone interact. energy: -0.001
local terms energy: -160.667920
where:
bonds (distance) C4'-P energy: -22.695
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -49.198
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: 1
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -525.622152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.622152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.049864 (E_RNA)
where:
Base-Base interactions energy: -371.873
where: short stacking energy: -145.321
Base-Backbone interact. energy: -0.006
local terms energy: -154.170789
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -528.056224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.056224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.238819 (E_RNA)
where:
Base-Base interactions energy: -380.188
where: short stacking energy: -147.176
Base-Backbone interact. energy: -0.120
local terms energy: -149.281819
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -45.683
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -519.231370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.231370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.840730 (E_RNA)
where:
Base-Base interactions energy: -370.964
where: short stacking energy: -143.477
Base-Backbone interact. energy: -0.000
local terms energy: -148.876711
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -513.175258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.175258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.772993 (E_RNA)
where:
Base-Base interactions energy: -375.253
where: short stacking energy: -143.595
Base-Backbone interact. energy: -0.252
local terms energy: -138.267479
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -43.747
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -518.953566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.191488 (E_RNA)
where:
Base-Base interactions energy: -385.226
where: short stacking energy: -145.697
Base-Backbone interact. energy: -0.009
local terms energy: -133.956325
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -42.188
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -495.758333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.758333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.360192 (E_RNA)
where:
Base-Base interactions energy: -358.928
where: short stacking energy: -136.557
Base-Backbone interact. energy: -0.398
local terms energy: -139.015980
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -42.434
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -411.246403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.246403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.237661 (E_RNA)
where:
Base-Base interactions energy: -293.743
where: short stacking energy: -108.777
Base-Backbone interact. energy: 2.148
local terms energy: -125.642880
where:
bonds (distance) C4'-P energy: -18.177
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -30.562
Dist. restrs. and SS energy: 5.991 (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: 132
Temperature: 0.900000
Total energy: -567.604114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.793562 (E_RNA)
where:
Base-Base interactions energy: -404.418
where: short stacking energy: -158.327
Base-Backbone interact. energy: -0.011
local terms energy: -163.363844
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -557.722681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.856650 (E_RNA)
where:
Base-Base interactions energy: -392.856
where: short stacking energy: -152.279
Base-Backbone interact. energy: -0.087
local terms energy: -165.041387
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -49.487
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -553.719146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.917539 (E_RNA)
where:
Base-Base interactions energy: -395.725
where: short stacking energy: -155.431
Base-Backbone interact. energy: -0.005
local terms energy: -158.187262
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -545.806183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.806183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.268506 (E_RNA)
where:
Base-Base interactions energy: -392.115
where: short stacking energy: -150.390
Base-Backbone interact. energy: -0.001
local terms energy: -154.152645
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -50.071
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: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -540.129698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.322002 (E_RNA)
where:
Base-Base interactions energy: -384.768
where: short stacking energy: -151.183
Base-Backbone interact. energy: -0.001
local terms energy: -155.553342
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -519.654057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.654057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.092134 (E_RNA)
where:
Base-Base interactions energy: -371.083
where: short stacking energy: -146.050
Base-Backbone interact. energy: 0.392
local terms energy: -149.400845
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -45.099
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: 10
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -511.280830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.280830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.486360 (E_RNA)
where:
Base-Base interactions energy: -372.590
where: short stacking energy: -135.651
Base-Backbone interact. energy: -0.005
local terms energy: -138.891790
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -24.799
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -45.087
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -498.506656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.506656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.317457 (E_RNA)
where:
Base-Base interactions energy: -366.754
where: short stacking energy: -141.916
Base-Backbone interact. energy: -0.013
local terms energy: -133.793625
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -41.115
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -485.802098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.802098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.034599 (E_RNA)
where:
Base-Base interactions energy: -355.653
where: short stacking energy: -128.361
Base-Backbone interact. energy: 3.305
local terms energy: -133.687149
where:
bonds (distance) C4'-P energy: -20.858
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -45.474
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: 10, replica: 3
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -389.013421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.013421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.810334 (E_RNA)
where:
Base-Base interactions energy: -265.247
where: short stacking energy: -92.418
Base-Backbone interact. energy: -0.539
local terms energy: -126.024255
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -24.735
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -25.949
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -578.572096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.598724 (E_RNA)
where:
Base-Base interactions energy: -413.452
where: short stacking energy: -168.082
Base-Backbone interact. energy: -0.000
local terms energy: -165.146485
where:
bonds (distance) C4'-P energy: -26.544
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -34.148
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -51.165
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: 5
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -549.434122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.434122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.941912 (E_RNA)
where:
Base-Base interactions energy: -388.954
where: short stacking energy: -152.340
Base-Backbone interact. energy: -0.001
local terms energy: -160.987645
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -44.237
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: 3, replica: 9
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -555.769717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.805685 (E_RNA)
where:
Base-Base interactions energy: -395.428
where: short stacking energy: -152.459
Base-Backbone interact. energy: -0.001
local terms energy: -160.985054
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -552.071790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.071790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.560126 (E_RNA)
where:
Base-Base interactions energy: -388.732
where: short stacking energy: -151.277
Base-Backbone interact. energy: -0.000
local terms energy: -163.827757
where:
bonds (distance) C4'-P energy: -32.709
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -26.285
tors. eta vs tors. theta energy: -47.673
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: 5, replica: 1
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -540.779047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.779047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.024094 (E_RNA)
where:
Base-Base interactions energy: -390.842
where: short stacking energy: -155.514
Base-Backbone interact. energy: -0.002
local terms energy: -150.527805
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -530.061778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.061778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.388358 (E_RNA)
where:
Base-Base interactions energy: -381.840
where: short stacking energy: -147.724
Base-Backbone interact. energy: -0.002
local terms energy: -148.546780
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -512.588550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.588550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.286356 (E_RNA)
where:
Base-Base interactions energy: -365.355
where: short stacking energy: -145.470
Base-Backbone interact. energy: -0.014
local terms energy: -147.917454
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -45.066
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -496.426789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.426789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.896742 (E_RNA)
where:
Base-Base interactions energy: -352.159
where: short stacking energy: -134.732
Base-Backbone interact. energy: -0.007
local terms energy: -144.730686
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -504.990536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.990536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.934312 (E_RNA)
where:
Base-Base interactions energy: -362.541
where: short stacking energy: -135.087
Base-Backbone interact. energy: 0.067
local terms energy: -143.460554
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -46.542
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: 10, replica: 3
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -356.005520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.005520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.625444 (E_RNA)
where:
Base-Base interactions energy: -253.331
where: short stacking energy: -101.872
Base-Backbone interact. energy: -0.821
local terms energy: -109.473412
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -29.618
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: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -574.355839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.355839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.261469 (E_RNA)
where:
Base-Base interactions energy: -407.394
where: short stacking energy: -163.711
Base-Backbone interact. energy: -0.001
local terms energy: -167.866333
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -27.986
flat angles C4'-P-C4' energy: -36.501
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -51.243
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -559.584566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.584566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.843348 (E_RNA)
where:
Base-Base interactions energy: -396.112
where: short stacking energy: -158.427
Base-Backbone interact. energy: -0.001
local terms energy: -163.730360
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -49.184
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: 134
Temperature: 1.000000
Total energy: -551.315707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.315707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.513031 (E_RNA)
where:
Base-Base interactions energy: -391.937
where: short stacking energy: -152.266
Base-Backbone interact. energy: -0.014
local terms energy: -159.562082
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -48.519
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -546.122705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.122705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.526282 (E_RNA)
where:
Base-Base interactions energy: -392.335
where: short stacking energy: -154.856
Base-Backbone interact. energy: -0.001
local terms energy: -154.190242
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -531.394741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.151589 (E_RNA)
where:
Base-Base interactions energy: -395.705
where: short stacking energy: -159.241
Base-Backbone interact. energy: -0.009
local terms energy: -136.436820
where:
bonds (distance) C4'-P energy: -18.233
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.757 (S_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: 134
Temperature: 1.150000
Total energy: -525.639805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.639805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.896445 (E_RNA)
where:
Base-Base interactions energy: -386.176
where: short stacking energy: -150.032
Base-Backbone interact. energy: -0.002
local terms energy: -140.114387
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -508.207762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.207762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.802707 (E_RNA)
where:
Base-Base interactions energy: -357.549
where: short stacking energy: -142.091
Base-Backbone interact. energy: 0.007
local terms energy: -151.260469
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -44.617
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -505.395086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.395086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.828494 (E_RNA)
where:
Base-Base interactions energy: -365.910
where: short stacking energy: -144.207
Base-Backbone interact. energy: -0.003
local terms energy: -140.220997
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -493.191359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.191359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.435036 (E_RNA)
where:
Base-Base interactions energy: -357.030
where: short stacking energy: -137.702
Base-Backbone interact. energy: -0.225
local terms energy: -136.634779
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -40.732
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -362.819838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.819838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.404944 (E_RNA)
where:
Base-Base interactions energy: -252.572
where: short stacking energy: -90.904
Base-Backbone interact. energy: -0.067
local terms energy: -119.765591
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -29.841
Dist. restrs. and SS energy: 9.585 (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: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -564.218063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.218063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.414203 (E_RNA)
where:
Base-Base interactions energy: -404.453
where: short stacking energy: -162.038
Base-Backbone interact. energy: -0.008
local terms energy: -159.952813
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -554.862957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.862957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.010992 (E_RNA)
where:
Base-Base interactions energy: -389.411
where: short stacking energy: -158.893
Base-Backbone interact. energy: -0.000
local terms energy: -167.407687
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -49.626
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -553.821709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.821709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.029683 (E_RNA)
where:
Base-Base interactions energy: -393.088
where: short stacking energy: -161.998
Base-Backbone interact. energy: -0.004
local terms energy: -161.390361
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -51.345
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -544.159232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.159232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.568585 (E_RNA)
where:
Base-Base interactions energy: -393.314
where: short stacking energy: -157.618
Base-Backbone interact. energy: -0.004
local terms energy: -151.250241
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -532.834202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.834202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.366469 (E_RNA)
where:
Base-Base interactions energy: -376.191
where: short stacking energy: -154.362
Base-Backbone interact. energy: 4.050
local terms energy: -161.225473
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -32.669
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -521.682974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.682974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.015166 (E_RNA)
where:
Base-Base interactions energy: -379.948
where: short stacking energy: -145.222
Base-Backbone interact. energy: -0.002
local terms energy: -142.065081
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -44.389
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: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -525.266087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.532126 (E_RNA)
where:
Base-Base interactions energy: -378.139
where: short stacking energy: -140.642
Base-Backbone interact. energy: -0.051
local terms energy: -147.342152
where:
bonds (distance) C4'-P energy: -27.882
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -45.885
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: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -508.150672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.150672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.315163 (E_RNA)
where:
Base-Base interactions energy: -372.417
where: short stacking energy: -140.901
Base-Backbone interact. energy: -0.005
local terms energy: -137.493669
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -23.396
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -489.599352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.599352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.809398 (E_RNA)
where:
Base-Base interactions energy: -354.395
where: short stacking energy: -134.492
Base-Backbone interact. energy: -0.146
local terms energy: -136.078613
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -42.338
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -368.109989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.109989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.295668 (E_RNA)
where:
Base-Base interactions energy: -277.582
where: short stacking energy: -101.368
Base-Backbone interact. energy: -0.737
local terms energy: -107.976220
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -20.427
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -26.912
Dist. restrs. and SS energy: 18.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -569.411034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.411034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.709896 (E_RNA)
where:
Base-Base interactions energy: -406.373
where: short stacking energy: -164.710
Base-Backbone interact. energy: -0.001
local terms energy: -163.630946
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -51.376
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -558.514036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.514036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.799741 (E_RNA)
where:
Base-Base interactions energy: -394.521
where: short stacking energy: -164.270
Base-Backbone interact. energy: -0.010
local terms energy: -164.363305
where:
bonds (distance) C4'-P energy: -31.628
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -49.193
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -540.905906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.301896 (E_RNA)
where:
Base-Base interactions energy: -386.504
where: short stacking energy: -153.403
Base-Backbone interact. energy: -0.021
local terms energy: -154.777156
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -24.310
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -44.634
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: 4
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -544.338982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.338982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.716782 (E_RNA)
where:
Base-Base interactions energy: -387.684
where: short stacking energy: -152.105
Base-Backbone interact. energy: -0.213
local terms energy: -156.819177
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -47.810
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: 10
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -535.992185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.992185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.375432 (E_RNA)
where:
Base-Base interactions energy: -383.869
where: short stacking energy: -149.007
Base-Backbone interact. energy: 0.045
local terms energy: -152.551895
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -48.145
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: 1
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -523.479044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.479044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.742144 (E_RNA)
where:
Base-Base interactions energy: -371.803
where: short stacking energy: -136.776
Base-Backbone interact. energy: -0.005
local terms energy: -153.803745
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -525.683099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.683099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.735510 (E_RNA)
where:
Base-Base interactions energy: -376.630
where: short stacking energy: -146.312
Base-Backbone interact. energy: -0.004
local terms energy: -149.649888
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -507.064520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.064520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.356685 (E_RNA)
where:
Base-Base interactions energy: -366.153
where: short stacking energy: -142.145
Base-Backbone interact. energy: -0.006
local terms energy: -141.198247
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -485.243170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.243170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.576058 (E_RNA)
where:
Base-Base interactions energy: -351.785
where: short stacking energy: -131.168
Base-Backbone interact. energy: -0.678
local terms energy: -133.160385
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -19.561
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -44.483
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -378.845259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.845259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.667772 (E_RNA)
where:
Base-Base interactions energy: -284.402
where: short stacking energy: -113.420
Base-Backbone interact. energy: 0.783
local terms energy: -103.048606
where:
bonds (distance) C4'-P energy: -16.509
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -30.362
Dist. restrs. and SS energy: 7.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -559.897873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.897873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.127125 (E_RNA)
where:
Base-Base interactions energy: -392.159
where: short stacking energy: -155.860
Base-Backbone interact. energy: -0.414
local terms energy: -167.553861
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -47.059
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: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -553.669275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.669275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.684434 (E_RNA)
where:
Base-Base interactions energy: -390.385
where: short stacking energy: -149.801
Base-Backbone interact. energy: -0.217
local terms energy: -163.082449
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -50.267
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: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -557.482133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.855685 (E_RNA)
where:
Base-Base interactions energy: -399.962
where: short stacking energy: -155.362
Base-Backbone interact. energy: -0.037
local terms energy: -157.856319
where:
bonds (distance) C4'-P energy: -27.913
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -533.052790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.052790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.292455 (E_RNA)
where:
Base-Base interactions energy: -372.715
where: short stacking energy: -147.225
Base-Backbone interact. energy: -0.029
local terms energy: -160.548374
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -44.852
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: 10
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -529.132675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.132675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.822045 (E_RNA)
where:
Base-Base interactions energy: -372.568
where: short stacking energy: -147.323
Base-Backbone interact. energy: -0.001
local terms energy: -157.252834
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -46.386
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: 6
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -527.560395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.560395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.254047 (E_RNA)
where:
Base-Base interactions energy: -373.835
where: short stacking energy: -154.343
Base-Backbone interact. energy: -0.002
local terms energy: -154.974255
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -47.258
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -512.767581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.767581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.329181 (E_RNA)
where:
Base-Base interactions energy: -368.598
where: short stacking energy: -144.800
Base-Backbone interact. energy: -0.009
local terms energy: -144.907427
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -45.262
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -512.063766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.063766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.382204 (E_RNA)
where:
Base-Base interactions energy: -368.869
where: short stacking energy: -146.051
Base-Backbone interact. energy: -0.001
local terms energy: -144.475026
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -47.905
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -486.575215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.575215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.058016 (E_RNA)
where:
Base-Base interactions energy: -358.478
where: short stacking energy: -134.222
Base-Backbone interact. energy: -0.004
local terms energy: -128.575541
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -27.402
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -43.251
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -423.239723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.239723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.128083 (E_RNA)
where:
Base-Base interactions energy: -304.274
where: short stacking energy: -113.260
Base-Backbone interact. energy: 0.132
local terms energy: -120.986165
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -23.583
flat angles C4'-P-C4' energy: -15.397
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -34.692
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -571.982805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.982805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.391558 (E_RNA)
where:
Base-Base interactions energy: -408.696
where: short stacking energy: -163.980
Base-Backbone interact. energy: -0.002
local terms energy: -163.693983
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -50.118
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: 5
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -566.587211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.587211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.807853 (E_RNA)
where:
Base-Base interactions energy: -397.123
where: short stacking energy: -154.933
Base-Backbone interact. energy: -0.288
local terms energy: -169.396343
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -50.909
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: 8
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -537.641812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.641812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.812653 (E_RNA)
where:
Base-Base interactions energy: -382.166
where: short stacking energy: -147.466
Base-Backbone interact. energy: -0.051
local terms energy: -155.850149
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 0.171 (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: 4
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -548.044245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.044245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.539062 (E_RNA)
where:
Base-Base interactions energy: -387.603
where: short stacking energy: -156.826
Base-Backbone interact. energy: -0.003
local terms energy: -160.932859
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -50.360
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -540.780063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.780063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.842279 (E_RNA)
where:
Base-Base interactions energy: -391.077
where: short stacking energy: -149.080
Base-Backbone interact. energy: -0.189
local terms energy: -149.576436
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -22.653
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -45.965
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -524.265795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.265795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.851880 (E_RNA)
where:
Base-Base interactions energy: -376.621
where: short stacking energy: -147.185
Base-Backbone interact. energy: -0.020
local terms energy: -148.211003
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -25.282
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -46.609
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: 138
Temperature: 1.200000
Total energy: -521.519554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.519554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.813402 (E_RNA)
where:
Base-Base interactions energy: -363.029
where: short stacking energy: -133.800
Base-Backbone interact. energy: -0.001
local terms energy: -158.783849
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -47.379
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: 1
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -495.116163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.035009 (E_RNA)
where:
Base-Base interactions energy: -351.446
where: short stacking energy: -140.719
Base-Backbone interact. energy: -0.866
local terms energy: -144.091424
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -8.710
tors. eta vs tors. theta energy: -47.529
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -497.212146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.900648 (E_RNA)
where:
Base-Base interactions energy: -358.934
where: short stacking energy: -140.955
Base-Backbone interact. energy: -0.401
local terms energy: -138.565728
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -25.730
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -42.844
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: 10, replica: 3
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -416.287134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.858632 (E_RNA)
where:
Base-Base interactions energy: -293.910
where: short stacking energy: -110.591
Base-Backbone interact. energy: 0.281
local terms energy: -125.229471
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -31.774
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: 9
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -573.032424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.032424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.284030 (E_RNA)
where:
Base-Base interactions energy: -406.164
where: short stacking energy: -162.467
Base-Backbone interact. energy: -0.004
local terms energy: -167.116574
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -26.016
tors. eta vs tors. theta energy: -50.102
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -553.500874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.500874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.825398 (E_RNA)
where:
Base-Base interactions energy: -389.222
where: short stacking energy: -150.591
Base-Backbone interact. energy: -0.014
local terms energy: -164.589404
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -28.689
tors. eta vs tors. theta energy: -48.886
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: 5
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -558.616444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.033130 (E_RNA)
where:
Base-Base interactions energy: -388.115
where: short stacking energy: -150.050
Base-Backbone interact. energy: -0.000
local terms energy: -172.114656
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -34.047
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -530.331528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.590821 (E_RNA)
where:
Base-Base interactions energy: -383.629
where: short stacking energy: -147.799
Base-Backbone interact. energy: -0.019
local terms energy: -146.942388
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -44.561
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: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -534.646270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.646270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.833598 (E_RNA)
where:
Base-Base interactions energy: -387.266
where: short stacking energy: -152.784
Base-Backbone interact. energy: -0.002
local terms energy: -147.701883
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -26.863
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -518.001302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.001302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.358669 (E_RNA)
where:
Base-Base interactions energy: -374.276
where: short stacking energy: -138.174
Base-Backbone interact. energy: -0.000
local terms energy: -144.081983
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -22.217
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -516.742280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.742280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.226837 (E_RNA)
where:
Base-Base interactions energy: -377.059
where: short stacking energy: -151.079
Base-Backbone interact. energy: -0.001
local terms energy: -140.166226
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -25.297
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -47.213
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -509.953949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.953949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.415187 (E_RNA)
where:
Base-Base interactions energy: -363.575
where: short stacking energy: -146.610
Base-Backbone interact. energy: -0.015
local terms energy: -147.353643
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -35.941
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -498.901729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.901729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.178996 (E_RNA)
where:
Base-Base interactions energy: -356.554
where: short stacking energy: -138.218
Base-Backbone interact. energy: -0.184
local terms energy: -143.440753
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -23.966
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -43.781
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -428.312990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.992643 (E_RNA)
where:
Base-Base interactions energy: -308.915
where: short stacking energy: -114.303
Base-Backbone interact. energy: 0.639
local terms energy: -122.716625
where:
bonds (distance) C4'-P energy: -13.666
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -33.214
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -568.382024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.382024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.435970 (E_RNA)
where:
Base-Base interactions energy: -405.394
where: short stacking energy: -160.008
Base-Backbone interact. energy: -0.003
local terms energy: -163.038726
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -560.496375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.496375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.684667 (E_RNA)
where:
Base-Base interactions energy: -398.869
where: short stacking energy: -155.304
Base-Backbone interact. energy: -0.002
local terms energy: -161.814390
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -48.648
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -544.506812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.506812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.977869 (E_RNA)
where:
Base-Base interactions energy: -382.599
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.159
local terms energy: -162.219906
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -32.816
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -44.907
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: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -535.849224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.016630 (E_RNA)
where:
Base-Base interactions energy: -384.580
where: short stacking energy: -145.357
Base-Backbone interact. energy: -0.002
local terms energy: -151.980571
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -43.824
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -548.224212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.224212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.577508 (E_RNA)
where:
Base-Base interactions energy: -394.372
where: short stacking energy: -158.234
Base-Backbone interact. energy: -0.052
local terms energy: -154.153477
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -23.309
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -49.284
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: 2
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -529.708749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.708749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.771431 (E_RNA)
where:
Base-Base interactions energy: -391.317
where: short stacking energy: -155.548
Base-Backbone interact. energy: -0.017
local terms energy: -138.436666
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -519.764732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.764732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.318884 (E_RNA)
where:
Base-Base interactions energy: -374.740
where: short stacking energy: -147.803
Base-Backbone interact. energy: 0.851
local terms energy: -146.429186
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -20.674
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -47.271
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: 10
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -498.113997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.113997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.829526 (E_RNA)
where:
Base-Base interactions energy: -361.899
where: short stacking energy: -141.135
Base-Backbone interact. energy: -0.326
local terms energy: -136.604555
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -44.141
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -510.088557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.088557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.397131 (E_RNA)
where:
Base-Base interactions energy: -375.479
where: short stacking energy: -142.780
Base-Backbone interact. energy: -0.007
local terms energy: -134.911239
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -20.702
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -44.927
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -413.985596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.985596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.052558 (E_RNA)
where:
Base-Base interactions energy: -307.032
where: short stacking energy: -118.821
Base-Backbone interact. energy: -0.146
local terms energy: -109.874608
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -23.874
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -32.240
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -567.397823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.397823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.564731 (E_RNA)
where:
Base-Base interactions energy: -402.982
where: short stacking energy: -158.744
Base-Backbone interact. energy: -0.240
local terms energy: -164.343411
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -559.410170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.410170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.737907 (E_RNA)
where:
Base-Base interactions energy: -401.170
where: short stacking energy: -161.828
Base-Backbone interact. energy: -0.029
local terms energy: -158.539420
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -26.783
tors. eta vs tors. theta energy: -51.100
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -544.074569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.074569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.490305 (E_RNA)
where:
Base-Base interactions energy: -386.177
where: short stacking energy: -156.703
Base-Backbone interact. energy: -0.026
local terms energy: -159.506196
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -46.838
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -546.284278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.284278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.979417 (E_RNA)
where:
Base-Base interactions energy: -394.136
where: short stacking energy: -153.861
Base-Backbone interact. energy: -0.005
local terms energy: -153.580834
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -46.928
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -539.512758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.512758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.178526 (E_RNA)
where:
Base-Base interactions energy: -388.115
where: short stacking energy: -155.747
Base-Backbone interact. energy: -0.004
local terms energy: -152.127140
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -50.712
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -532.194779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.194779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.493210 (E_RNA)
where:
Base-Base interactions energy: -387.043
where: short stacking energy: -148.182
Base-Backbone interact. energy: 2.031
local terms energy: -147.481484
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -42.625
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -506.151245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.151245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.394465 (E_RNA)
where:
Base-Base interactions energy: -361.026
where: short stacking energy: -141.377
Base-Backbone interact. energy: -0.043
local terms energy: -145.325472
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -45.651
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: 8, replica: 1
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -514.452347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.452347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.866197 (E_RNA)
where:
Base-Base interactions energy: -378.942
where: short stacking energy: -149.231
Base-Backbone interact. energy: -0.002
local terms energy: -135.921949
where:
bonds (distance) C4'-P energy: -13.530
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -41.443
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -503.746312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.746312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.028890 (E_RNA)
where:
Base-Base interactions energy: -367.739
where: short stacking energy: -141.326
Base-Backbone interact. energy: -0.006
local terms energy: -137.504833
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -27.543
flat angles P-C4'-P energy: -14.523
tors. eta vs tors. theta energy: -46.645
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -407.972856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.972856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.855729 (E_RNA)
where:
Base-Base interactions energy: -300.943
where: short stacking energy: -109.562
Base-Backbone interact. energy: 2.320
local terms energy: -110.232918
where:
bonds (distance) C4'-P energy: -20.480
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -30.487
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -564.278457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.278457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.562473 (E_RNA)
where:
Base-Base interactions energy: -400.730
where: short stacking energy: -159.784
Base-Backbone interact. energy: -0.588
local terms energy: -163.244691
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -48.896
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: 9
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -556.695223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.695223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.008070 (E_RNA)
where:
Base-Base interactions energy: -397.719
where: short stacking energy: -160.834
Base-Backbone interact. energy: -0.002
local terms energy: -159.286806
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -47.684
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: 4
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -538.994375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.994375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.225171 (E_RNA)
where:
Base-Base interactions energy: -387.059
where: short stacking energy: -155.312
Base-Backbone interact. energy: -0.141
local terms energy: -152.025662
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -19.569
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -547.028319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.028319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.226649 (E_RNA)
where:
Base-Base interactions energy: -398.108
where: short stacking energy: -146.308
Base-Backbone interact. energy: -0.239
local terms energy: -149.931381
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -539.472754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.933390 (E_RNA)
where:
Base-Base interactions energy: -383.107
where: short stacking energy: -153.670
Base-Backbone interact. energy: -0.314
local terms energy: -156.511719
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -48.167
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: 7
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -532.118760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.118760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.320733 (E_RNA)
where:
Base-Base interactions energy: -378.807
where: short stacking energy: -145.402
Base-Backbone interact. energy: -0.078
local terms energy: -153.942714
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -44.762
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -516.526188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.526188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.639117 (E_RNA)
where:
Base-Base interactions energy: -374.435
where: short stacking energy: -148.753
Base-Backbone interact. energy: -0.645
local terms energy: -141.559633
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -503.050899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.050899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.159402 (E_RNA)
where:
Base-Base interactions energy: -360.928
where: short stacking energy: -132.431
Base-Backbone interact. energy: -0.002
local terms energy: -145.318798
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -27.327
tors. eta vs tors. theta energy: -44.331
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -421.554108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.554108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.250426 (E_RNA)
where:
Base-Base interactions energy: -303.798
where: short stacking energy: -112.862
Base-Backbone interact. energy: 1.687
local terms energy: -122.139894
where:
bonds (distance) C4'-P energy: -22.671
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -31.124
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -502.619098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.619098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.035947 (E_RNA)
where:
Base-Base interactions energy: -351.386
where: short stacking energy: -140.186
Base-Backbone interact. energy: -0.001
local terms energy: -152.237801
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -45.824
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -568.430322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.430322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.677828 (E_RNA)
where:
Base-Base interactions energy: -398.396
where: short stacking energy: -164.255
Base-Backbone interact. energy: -0.367
local terms energy: -169.915096
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -49.172
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: 143
Temperature: 0.950000
Total energy: -557.710510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.710510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.099287 (E_RNA)
where:
Base-Base interactions energy: -398.812
where: short stacking energy: -158.270
Base-Backbone interact. energy: -0.002
local terms energy: -159.285550
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -48.786
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -550.935079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.935079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.744767 (E_RNA)
where:
Base-Base interactions energy: -392.232
where: short stacking energy: -150.501
Base-Backbone interact. energy: -0.035
local terms energy: -159.477666
where:
bonds (distance) C4'-P energy: -30.039
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -536.496505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.569862 (E_RNA)
where:
Base-Base interactions energy: -384.804
where: short stacking energy: -150.506
Base-Backbone interact. energy: -0.002
local terms energy: -152.617071
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -534.591827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.591827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.192574 (E_RNA)
where:
Base-Base interactions energy: -384.802
where: short stacking energy: -148.247
Base-Backbone interact. energy: -0.411
local terms energy: -149.979351
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -45.398
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -523.528698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.528698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.758429 (E_RNA)
where:
Base-Base interactions energy: -382.287
where: short stacking energy: -151.845
Base-Backbone interact. energy: -0.193
local terms energy: -142.762208
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -44.982
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -523.348022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.348022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.489413 (E_RNA)
where:
Base-Base interactions energy: -371.539
where: short stacking energy: -141.591
Base-Backbone interact. energy: -0.004
local terms energy: -151.946394
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -515.354237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.354237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.757819 (E_RNA)
where:
Base-Base interactions energy: -380.761
where: short stacking energy: -147.038
Base-Backbone interact. energy: -0.006
local terms energy: -134.990348
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -22.878
flat angles C4'-P-C4' energy: -26.192
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -47.264
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -447.354001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.354001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.134330 (E_RNA)
where:
Base-Base interactions energy: -332.508
where: short stacking energy: -127.079
Base-Backbone interact. energy: -1.362
local terms energy: -115.263983
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -14.318
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -38.670
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -501.345979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.345979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.665437 (E_RNA)
where:
Base-Base interactions energy: -366.464
where: short stacking energy: -141.143
Base-Backbone interact. energy: 0.383
local terms energy: -135.585228
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -21.606
flat angles C4'-P-C4' energy: -25.298
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -43.870
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: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -558.740104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.740104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.338069 (E_RNA)
where:
Base-Base interactions energy: -395.250
where: short stacking energy: -159.447
Base-Backbone interact. energy: -0.043
local terms energy: -164.045357
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -564.406024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.406024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.748745 (E_RNA)
where:
Base-Base interactions energy: -399.918
where: short stacking energy: -158.425
Base-Backbone interact. energy: -0.001
local terms energy: -164.830071
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -52.058
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: 9
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -547.456954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.456954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.984651 (E_RNA)
where:
Base-Base interactions energy: -391.325
where: short stacking energy: -156.867
Base-Backbone interact. energy: -0.029
local terms energy: -156.630604
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -48.433
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: 6
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -550.068754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.068754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.262474 (E_RNA)
where:
Base-Base interactions energy: -397.456
where: short stacking energy: -154.188
Base-Backbone interact. energy: -0.042
local terms energy: -155.566422
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -24.502
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -525.728736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.728736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.981784 (E_RNA)
where:
Base-Base interactions energy: -379.621
where: short stacking energy: -149.707
Base-Backbone interact. energy: -0.003
local terms energy: -146.357773
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -47.190
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: 144
Temperature: 1.150000
Total energy: -525.897922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.897922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.207198 (E_RNA)
where:
Base-Base interactions energy: -373.704
where: short stacking energy: -137.784
Base-Backbone interact. energy: -0.001
local terms energy: -152.503050
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -32.520
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -42.736
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: 1
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -517.789325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.789325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.385517 (E_RNA)
where:
Base-Base interactions energy: -376.553
where: short stacking energy: -145.173
Base-Backbone interact. energy: -0.088
local terms energy: -141.744219
where:
bonds (distance) C4'-P energy: -17.230
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -34.015
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -47.529
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -509.273124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.273124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.944343 (E_RNA)
where:
Base-Base interactions energy: -369.302
where: short stacking energy: -148.717
Base-Backbone interact. energy: 0.134
local terms energy: -140.776090
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -47.089
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: 9, replica: 10
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -503.449042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.449042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.945759 (E_RNA)
where:
Base-Base interactions energy: -364.908
where: short stacking energy: -140.036
Base-Backbone interact. energy: -0.011
local terms energy: -139.026686
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -23.691
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -44.275
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: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -429.327832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.327832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.206124 (E_RNA)
where:
Base-Base interactions energy: -312.395
where: short stacking energy: -117.647
Base-Backbone interact. energy: -0.820
local terms energy: -119.990728
where:
bonds (distance) C4'-P energy: -22.976
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -12.457
tors. eta vs tors. theta energy: -38.637
Dist. restrs. and SS energy: 3.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -559.366354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.366354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.840092 (E_RNA)
where:
Base-Base interactions energy: -398.972
where: short stacking energy: -158.971
Base-Backbone interact. energy: -0.003
local terms energy: -160.865126
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -49.720
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: 9
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -561.458269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.458269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.626699 (E_RNA)
where:
Base-Base interactions energy: -399.432
where: short stacking energy: -156.806
Base-Backbone interact. energy: -0.002
local terms energy: -162.191936
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -48.007
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: 145
Temperature: 1.000000
Total energy: -555.161831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.161831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.773710 (E_RNA)
where:
Base-Base interactions energy: -390.666
where: short stacking energy: -152.854
Base-Backbone interact. energy: -0.588
local terms energy: -164.519803
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -48.964
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: 4, replica: 5
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -550.474789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.730733 (E_RNA)
where:
Base-Base interactions energy: -397.183
where: short stacking energy: -158.350
Base-Backbone interact. energy: -0.238
local terms energy: -153.309560
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -22.833
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -26.902
tors. eta vs tors. theta energy: -45.691
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -540.903413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.998131 (E_RNA)
where:
Base-Base interactions energy: -388.439
where: short stacking energy: -152.178
Base-Backbone interact. energy: -0.012
local terms energy: -152.547538
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -46.078
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: 1
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -525.572905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.572905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.737162 (E_RNA)
where:
Base-Base interactions energy: -381.819
where: short stacking energy: -147.619
Base-Backbone interact. energy: -0.161
local terms energy: -143.757367
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -42.068
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -518.979769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.979769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.573448 (E_RNA)
where:
Base-Base interactions energy: -370.023
where: short stacking energy: -144.417
Base-Backbone interact. energy: -0.120
local terms energy: -149.530661
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -26.290
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -44.616
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -517.014737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.014737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.452111 (E_RNA)
where:
Base-Base interactions energy: -377.432
where: short stacking energy: -152.489
Base-Backbone interact. energy: 0.778
local terms energy: -140.798382
where:
bonds (distance) C4'-P energy: -21.767
bonds (distance) P-C4' energy: -21.009
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -48.774
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -508.530632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.530632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.175064 (E_RNA)
where:
Base-Base interactions energy: -369.565
where: short stacking energy: -144.531
Base-Backbone interact. energy: -0.186
local terms energy: -139.424094
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -17.979
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -440.010286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.010286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.347466 (E_RNA)
where:
Base-Base interactions energy: -310.685
where: short stacking energy: -108.453
Base-Backbone interact. energy: -0.103
local terms energy: -129.560220
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -22.149
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -34.906
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: 1, replica: 9
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -564.914448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.914448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.023234 (E_RNA)
where:
Base-Base interactions energy: -400.907
where: short stacking energy: -157.922
Base-Backbone interact. energy: -0.280
local terms energy: -163.836231
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -48.120
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: 4
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -558.168796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.364683 (E_RNA)
where:
Base-Base interactions energy: -403.317
where: short stacking energy: -156.964
Base-Backbone interact. energy: -0.470
local terms energy: -156.381264
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -50.397
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -561.449176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.663629 (E_RNA)
where:
Base-Base interactions energy: -400.799
where: short stacking energy: -158.291
Base-Backbone interact. energy: -0.002
local terms energy: -161.395584
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -34.822
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -49.024
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -539.852108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.852108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.121647 (E_RNA)
where:
Base-Base interactions energy: -387.149
where: short stacking energy: -145.692
Base-Backbone interact. energy: -0.002
local terms energy: -152.970750
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -45.118
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -532.589022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.589022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.681152 (E_RNA)
where:
Base-Base interactions energy: -384.300
where: short stacking energy: -150.898
Base-Backbone interact. energy: -0.290
local terms energy: -148.091164
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -21.594
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -48.562
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -535.395975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.523465 (E_RNA)
where:
Base-Base interactions energy: -387.053
where: short stacking energy: -155.661
Base-Backbone interact. energy: -0.077
local terms energy: -148.394141
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -507.823641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.823641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.075153 (E_RNA)
where:
Base-Base interactions energy: -378.641
where: short stacking energy: -152.996
Base-Backbone interact. energy: -0.218
local terms energy: -129.216301
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -43.062
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -509.567157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.926964 (E_RNA)
where:
Base-Base interactions energy: -363.046
where: short stacking energy: -145.409
Base-Backbone interact. energy: 0.327
local terms energy: -147.207604
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -19.736
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -491.292355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.610238 (E_RNA)
where:
Base-Base interactions energy: -357.324
where: short stacking energy: -134.306
Base-Backbone interact. energy: -0.016
local terms energy: -134.270746
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -45.472
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -442.545715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.545715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.901514 (E_RNA)
where:
Base-Base interactions energy: -313.692
where: short stacking energy: -112.098
Base-Backbone interact. energy: -0.031
local terms energy: -131.850973
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -19.887
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -39.535
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -559.126538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.126538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.361072 (E_RNA)
where:
Base-Base interactions energy: -395.305
where: short stacking energy: -162.458
Base-Backbone interact. energy: -0.001
local terms energy: -164.055128
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -26.314
tors. eta vs tors. theta energy: -50.620
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: 8
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -555.515268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.515268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.669912 (E_RNA)
where:
Base-Base interactions energy: -393.241
where: short stacking energy: -151.590
Base-Backbone interact. energy: -0.239
local terms energy: -162.189214
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -552.861587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.861587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.937661 (E_RNA)
where:
Base-Base interactions energy: -392.585
where: short stacking energy: -159.389
Base-Backbone interact. energy: -0.695
local terms energy: -159.657242
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -551.805114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.937908 (E_RNA)
where:
Base-Base interactions energy: -387.931
where: short stacking energy: -151.279
Base-Backbone interact. energy: -0.003
local terms energy: -164.003805
where:
bonds (distance) C4'-P energy: -25.491
bonds (distance) P-C4' energy: -28.418
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -50.753
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -539.351934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.351934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.710652 (E_RNA)
where:
Base-Base interactions energy: -388.835
where: short stacking energy: -154.565
Base-Backbone interact. energy: -0.011
local terms energy: -150.863995
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -45.458
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: 10
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -521.520355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.811836 (E_RNA)
where:
Base-Base interactions energy: -377.079
where: short stacking energy: -148.972
Base-Backbone interact. energy: -0.007
local terms energy: -144.726519
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -520.025134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.025134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.658538 (E_RNA)
where:
Base-Base interactions energy: -369.109
where: short stacking energy: -147.459
Base-Backbone interact. energy: -0.002
local terms energy: -151.546997
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -45.074
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -504.865389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.865389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.055261 (E_RNA)
where:
Base-Base interactions energy: -374.928
where: short stacking energy: -143.826
Base-Backbone interact. energy: -0.013
local terms energy: -130.114470
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -17.910
tors. eta vs tors. theta energy: -41.389
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -500.744182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.744182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.364556 (E_RNA)
where:
Base-Base interactions energy: -362.955
where: short stacking energy: -143.856
Base-Backbone interact. energy: -0.006
local terms energy: -140.289505
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -20.134
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -447.523945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.523945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.671802 (E_RNA)
where:
Base-Base interactions energy: -325.805
where: short stacking energy: -122.255
Base-Backbone interact. energy: -0.144
local terms energy: -124.723031
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -21.872
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -34.038
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -563.622462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.622462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.061289 (E_RNA)
where:
Base-Base interactions energy: -405.568
where: short stacking energy: -157.859
Base-Backbone interact. energy: -0.044
local terms energy: -158.448668
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -49.986
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: 2, replica: 9
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -547.350883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.350883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.423270 (E_RNA)
where:
Base-Base interactions energy: -394.290
where: short stacking energy: -152.195
Base-Backbone interact. energy: -0.001
local terms energy: -153.132157
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -48.460
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -548.208043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.208043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.533627 (E_RNA)
where:
Base-Base interactions energy: -388.271
where: short stacking energy: -154.347
Base-Backbone interact. energy: -0.000
local terms energy: -160.667924
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -536.964546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.400381 (E_RNA)
where:
Base-Base interactions energy: -393.927
where: short stacking energy: -150.235
Base-Backbone interact. energy: 0.435
local terms energy: -143.909235
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -520.049428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.049428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.556207 (E_RNA)
where:
Base-Base interactions energy: -376.401
where: short stacking energy: -146.302
Base-Backbone interact. energy: -0.101
local terms energy: -148.342719
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -524.323151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.323151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.666307 (E_RNA)
where:
Base-Base interactions energy: -382.092
where: short stacking energy: -148.482
Base-Backbone interact. energy: -0.004
local terms energy: -142.613206
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -22.105
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -507.674710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.674710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.679226 (E_RNA)
where:
Base-Base interactions energy: -370.770
where: short stacking energy: -144.126
Base-Backbone interact. energy: -0.020
local terms energy: -137.888895
where:
bonds (distance) C4'-P energy: -22.296
bonds (distance) P-C4' energy: -18.205
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -43.803
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -510.953570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.953570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.235989 (E_RNA)
where:
Base-Base interactions energy: -368.242
where: short stacking energy: -146.298
Base-Backbone interact. energy: -0.000
local terms energy: -144.041928
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -448.512909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.512909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.786184 (E_RNA)
where:
Base-Base interactions energy: -330.274
where: short stacking energy: -126.719
Base-Backbone interact. energy: -0.104
local terms energy: -121.408536
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -20.530
flat angles C4'-P-C4' energy: -22.847
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -36.032
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -500.015642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.015642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.365998 (E_RNA)
where:
Base-Base interactions energy: -358.002
where: short stacking energy: -140.574
Base-Backbone interact. energy: -0.001
local terms energy: -144.079219
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -559.676998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.676998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.299706 (E_RNA)
where:
Base-Base interactions energy: -398.989
where: short stacking energy: -159.734
Base-Backbone interact. energy: -0.167
local terms energy: -161.143421
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -49.817
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -568.525259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.525259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.842467 (E_RNA)
where:
Base-Base interactions energy: -401.595
where: short stacking energy: -159.952
Base-Backbone interact. energy: -0.009
local terms energy: -167.237776
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -50.222
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: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -547.689279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.832167 (E_RNA)
where:
Base-Base interactions energy: -396.608
where: short stacking energy: -157.741
Base-Backbone interact. energy: -0.002
local terms energy: -151.221574
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -47.803
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: 10
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -534.818843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.818843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.056893 (E_RNA)
where:
Base-Base interactions energy: -382.666
where: short stacking energy: -145.510
Base-Backbone interact. energy: -0.250
local terms energy: -152.140740
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -537.472730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.472730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.708358 (E_RNA)
where:
Base-Base interactions energy: -380.835
where: short stacking energy: -148.284
Base-Backbone interact. energy: -0.001
local terms energy: -156.871752
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -531.102283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.102283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.305511 (E_RNA)
where:
Base-Base interactions energy: -377.843
where: short stacking energy: -142.159
Base-Backbone interact. energy: -0.004
local terms energy: -153.458331
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -47.904
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -517.861701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.861701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.135663 (E_RNA)
where:
Base-Base interactions energy: -376.498
where: short stacking energy: -139.624
Base-Backbone interact. energy: -0.018
local terms energy: -141.619632
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -17.363
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -501.199208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.199208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.556024 (E_RNA)
where:
Base-Base interactions energy: -363.864
where: short stacking energy: -138.326
Base-Backbone interact. energy: -0.026
local terms energy: -137.665788
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -43.547
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -475.954995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.954995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.720486 (E_RNA)
where:
Base-Base interactions energy: -350.393
where: short stacking energy: -135.400
Base-Backbone interact. energy: -0.020
local terms energy: -126.307509
where:
bonds (distance) C4'-P energy: -19.442
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -23.138
flat angles P-C4'-P energy: -19.803
tors. eta vs tors. theta energy: -37.282
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: 10, replica: 2
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -487.893718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.893718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.009970 (E_RNA)
where:
Base-Base interactions energy: -361.716
where: short stacking energy: -133.057
Base-Backbone interact. energy: -0.021
local terms energy: -126.272891
where:
bonds (distance) C4'-P energy: -22.118
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -40.747
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -569.220927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.220927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.396919 (E_RNA)
where:
Base-Base interactions energy: -410.080
where: short stacking energy: -163.930
Base-Backbone interact. energy: -0.000
local terms energy: -159.316486
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -49.113
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: 150
Temperature: 0.950000
Total energy: -563.258901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.719565 (E_RNA)
where:
Base-Base interactions energy: -399.817
where: short stacking energy: -157.197
Base-Backbone interact. energy: -0.003
local terms energy: -163.899584
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -539.253626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.253626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.731603 (E_RNA)
where:
Base-Base interactions energy: -381.219
where: short stacking energy: -156.821
Base-Backbone interact. energy: 0.059
local terms energy: -161.109268
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -47.653
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -542.012095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.168885 (E_RNA)
where:
Base-Base interactions energy: -393.349
where: short stacking energy: -158.400
Base-Backbone interact. energy: -0.379
local terms energy: -148.440214
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -49.186
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: 4
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -541.040082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.040082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.379868 (E_RNA)
where:
Base-Base interactions energy: -384.843
where: short stacking energy: -150.722
Base-Backbone interact. energy: -0.006
local terms energy: -156.530982
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -47.716
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: 150
Temperature: 1.150000
Total energy: -537.911324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.911324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.217457 (E_RNA)
where:
Base-Base interactions energy: -384.369
where: short stacking energy: -149.790
Base-Backbone interact. energy: -0.001
local terms energy: -153.847781
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -27.768
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -512.310413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.310413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.940679 (E_RNA)
where:
Base-Base interactions energy: -367.654
where: short stacking energy: -146.993
Base-Backbone interact. energy: 1.122
local terms energy: -146.937125
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -502.987824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.199897 (E_RNA)
where:
Base-Base interactions energy: -368.536
where: short stacking energy: -147.951
Base-Backbone interact. energy: -0.054
local terms energy: -138.099511
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -27.642
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.489 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -487.002051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.002051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.340064 (E_RNA)
where:
Base-Base interactions energy: -362.355
where: short stacking energy: -136.210
Base-Backbone interact. energy: -0.004
local terms energy: -125.079387
where:
bonds (distance) C4'-P energy: -20.810
bonds (distance) P-C4' energy: -13.352
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -456.514047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.364071 (E_RNA)
where:
Base-Base interactions energy: -321.787
where: short stacking energy: -126.383
Base-Backbone interact. energy: -0.031
local terms energy: -137.546601
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -23.873
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -38.163
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -574.798804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.798804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.929760 (E_RNA)
where:
Base-Base interactions energy: -409.586
where: short stacking energy: -161.083
Base-Backbone interact. energy: -0.063
local terms energy: -165.280140
where:
bonds (distance) C4'-P energy: -33.215
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -50.724
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: 8
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -556.302787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.715815 (E_RNA)
where:
Base-Base interactions energy: -400.874
where: short stacking energy: -166.754
Base-Backbone interact. energy: -0.001
local terms energy: -155.840649
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -28.715
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -548.200506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.200506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.824390 (E_RNA)
where:
Base-Base interactions energy: -400.459
where: short stacking energy: -158.925
Base-Backbone interact. energy: -0.005
local terms energy: -148.361079
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -48.092
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: 151
Temperature: 1.050000
Total energy: -534.066899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.066899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.217800 (E_RNA)
where:
Base-Base interactions energy: -386.430
where: short stacking energy: -152.044
Base-Backbone interact. energy: -0.000
local terms energy: -147.810951
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -27.073
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -522.878315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.878315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.087904 (E_RNA)
where:
Base-Base interactions energy: -384.705
where: short stacking energy: -156.043
Base-Backbone interact. energy: -0.128
local terms energy: -138.255455
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -22.375
flat angles C4'-P-C4' energy: -28.186
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -51.117
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -542.618672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.618672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.973665 (E_RNA)
where:
Base-Base interactions energy: -389.636
where: short stacking energy: -159.637
Base-Backbone interact. energy: -0.405
local terms energy: -152.932681
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -496.721397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.721397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.956738 (E_RNA)
where:
Base-Base interactions energy: -362.084
where: short stacking energy: -142.944
Base-Backbone interact. energy: -0.008
local terms energy: -138.248355
where:
bonds (distance) C4'-P energy: -23.865
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -41.296
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -505.935101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.935101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.400373 (E_RNA)
where:
Base-Base interactions energy: -357.733
where: short stacking energy: -139.488
Base-Backbone interact. energy: -0.651
local terms energy: -148.015801
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -43.986
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -509.781620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.781620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.396061 (E_RNA)
where:
Base-Base interactions energy: -365.456
where: short stacking energy: -142.571
Base-Backbone interact. energy: -0.033
local terms energy: -145.192109
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -43.047
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -442.019219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.019219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.870215 (E_RNA)
where:
Base-Base interactions energy: -331.978
where: short stacking energy: -128.930
Base-Backbone interact. energy: -0.078
local terms energy: -110.814016
where:
bonds (distance) C4'-P energy: -18.219
bonds (distance) P-C4' energy: -14.262
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -17.186
tors. eta vs tors. theta energy: -32.022
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: 1, replica: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -563.963263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.963263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.409176 (E_RNA)
where:
Base-Base interactions energy: -402.599
where: short stacking energy: -155.655
Base-Backbone interact. energy: -0.001
local terms energy: -161.890123
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -563.718013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.718013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.068492 (E_RNA)
where:
Base-Base interactions energy: -399.793
where: short stacking energy: -158.394
Base-Backbone interact. energy: -0.291
local terms energy: -163.984913
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -30.704
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -50.918
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -552.155980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.155980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.604490 (E_RNA)
where:
Base-Base interactions energy: -404.714
where: short stacking energy: -164.873
Base-Backbone interact. energy: -0.004
local terms energy: -147.885944
where:
bonds (distance) C4'-P energy: -30.710
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -541.832215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.832215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.164408 (E_RNA)
where:
Base-Base interactions energy: -378.154
where: short stacking energy: -151.202
Base-Backbone interact. energy: 0.239
local terms energy: -164.250199
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -48.040
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -533.085959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.085959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.513248 (E_RNA)
where:
Base-Base interactions energy: -384.174
where: short stacking energy: -148.175
Base-Backbone interact. energy: -0.002
local terms energy: -149.337633
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -45.778
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -514.721039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.393570 (E_RNA)
where:
Base-Base interactions energy: -368.628
where: short stacking energy: -141.276
Base-Backbone interact. energy: 2.628
local terms energy: -149.819734
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -40.665
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -526.065959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.065959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.055243 (E_RNA)
where:
Base-Base interactions energy: -379.728
where: short stacking energy: -151.043
Base-Backbone interact. energy: -0.015
local terms energy: -147.311539
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -499.848415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.848415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.323685 (E_RNA)
where:
Base-Base interactions energy: -361.522
where: short stacking energy: -143.228
Base-Backbone interact. energy: -0.002
local terms energy: -138.799444
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -24.140
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -44.726
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -498.784355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.784355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.426236 (E_RNA)
where:
Base-Base interactions energy: -365.966
where: short stacking energy: -142.923
Base-Backbone interact. energy: -0.219
local terms energy: -134.210362
where:
bonds (distance) C4'-P energy: -12.188
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -440.065736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.065736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.422723 (E_RNA)
where:
Base-Base interactions energy: -328.036
where: short stacking energy: -123.991
Base-Backbone interact. energy: -0.158
local terms energy: -113.229352
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -13.756
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -31.038
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -562.326248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.326248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.855570 (E_RNA)
where:
Base-Base interactions energy: -399.625
where: short stacking energy: -157.155
Base-Backbone interact. energy: -0.002
local terms energy: -166.294761
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -48.945
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.065 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -549.019784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.019784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.161511 (E_RNA)
where:
Base-Base interactions energy: -397.800
where: short stacking energy: -158.644
Base-Backbone interact. energy: 0.557
local terms energy: -152.637267
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -547.950435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.950435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.469659 (E_RNA)
where:
Base-Base interactions energy: -399.246
where: short stacking energy: -152.915
Base-Backbone interact. energy: -0.003
local terms energy: -149.220613
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -45.061
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: 4, replica: 10
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -538.946799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.946799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.100281 (E_RNA)
where:
Base-Base interactions energy: -387.801
where: short stacking energy: -142.887
Base-Backbone interact. energy: -0.000
local terms energy: -151.366188
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -537.606266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.606266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.097418 (E_RNA)
where:
Base-Base interactions energy: -387.641
where: short stacking energy: -153.587
Base-Backbone interact. energy: -0.018
local terms energy: -150.438799
where:
bonds (distance) C4'-P energy: -12.121
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -51.152
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: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -533.090976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.090976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.238773 (E_RNA)
where:
Base-Base interactions energy: -374.167
where: short stacking energy: -142.942
Base-Backbone interact. energy: -0.463
local terms energy: -158.609389
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -30.874
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -47.657
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: 7, replica: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -519.150428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.150428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.311204 (E_RNA)
where:
Base-Base interactions energy: -376.877
where: short stacking energy: -150.348
Base-Backbone interact. energy: 0.637
local terms energy: -143.071823
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -43.104
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -518.238112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.238112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.626830 (E_RNA)
where:
Base-Base interactions energy: -380.441
where: short stacking energy: -152.578
Base-Backbone interact. energy: -0.157
local terms energy: -138.740114
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -48.306
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -492.822664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.822664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.438921 (E_RNA)
where:
Base-Base interactions energy: -353.140
where: short stacking energy: -137.465
Base-Backbone interact. energy: -0.002
local terms energy: -140.296533
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -23.113
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -45.669
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: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -428.046762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.046762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.925122 (E_RNA)
where:
Base-Base interactions energy: -314.861
where: short stacking energy: -117.244
Base-Backbone interact. energy: 0.248
local terms energy: -115.311630
where:
bonds (distance) C4'-P energy: -12.419
bonds (distance) P-C4' energy: -18.521
flat angles C4'-P-C4' energy: -24.744
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -38.030
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -573.091448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.091448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.154045 (E_RNA)
where:
Base-Base interactions energy: -411.182
where: short stacking energy: -165.805
Base-Backbone interact. energy: -0.001
local terms energy: -162.073341
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -52.350
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -562.957240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.957240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.063710 (E_RNA)
where:
Base-Base interactions energy: -403.071
where: short stacking energy: -160.321
Base-Backbone interact. energy: -0.012
local terms energy: -159.979996
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -543.969335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.969335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.288369 (E_RNA)
where:
Base-Base interactions energy: -392.555
where: short stacking energy: -157.848
Base-Backbone interact. energy: -0.011
local terms energy: -154.272137
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -539.754091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.754091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.096163 (E_RNA)
where:
Base-Base interactions energy: -392.287
where: short stacking energy: -153.573
Base-Backbone interact. energy: -0.290
local terms energy: -147.518350
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -45.931
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: 6
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -539.868234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.350866 (E_RNA)
where:
Base-Base interactions energy: -382.433
where: short stacking energy: -153.155
Base-Backbone interact. energy: -0.058
local terms energy: -157.859590
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -521.113742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.113742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.224259 (E_RNA)
where:
Base-Base interactions energy: -385.163
where: short stacking energy: -150.734
Base-Backbone interact. energy: 0.444
local terms energy: -136.504718
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -47.931
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -510.715803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.715803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.113410 (E_RNA)
where:
Base-Base interactions energy: -372.211
where: short stacking energy: -142.232
Base-Backbone interact. energy: -0.001
local terms energy: -139.015145
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -510.651638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.651638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.760446 (E_RNA)
where:
Base-Base interactions energy: -374.859
where: short stacking energy: -147.764
Base-Backbone interact. energy: -0.021
local terms energy: -135.880641
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -18.056
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -48.801
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: 9, replica: 7
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -501.721372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.721372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.110286 (E_RNA)
where:
Base-Base interactions energy: -353.505
where: short stacking energy: -132.947
Base-Backbone interact. energy: -0.002
local terms energy: -148.604205
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -440.132092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.132092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.003228 (E_RNA)
where:
Base-Base interactions energy: -333.169
where: short stacking energy: -117.275
Base-Backbone interact. energy: -0.103
local terms energy: -107.730963
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -21.215
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -34.096
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -561.604656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.604656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.760894 (E_RNA)
where:
Base-Base interactions energy: -400.457
where: short stacking energy: -157.980
Base-Backbone interact. energy: 0.751
local terms energy: -162.055173
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -564.276090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.276090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.561390 (E_RNA)
where:
Base-Base interactions energy: -407.189
where: short stacking energy: -160.453
Base-Backbone interact. energy: -0.046
local terms energy: -158.097004
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -50.576
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -547.347394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.347394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.386678 (E_RNA)
where:
Base-Base interactions energy: -395.492
where: short stacking energy: -155.969
Base-Backbone interact. energy: -0.376
local terms energy: -152.232979
where:
bonds (distance) C4'-P energy: -24.740
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -46.763
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -539.257970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.257970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.678494 (E_RNA)
where:
Base-Base interactions energy: -389.277
where: short stacking energy: -149.317
Base-Backbone interact. energy: -0.009
local terms energy: -150.392738
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -20.028
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -540.238861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.238861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.405552 (E_RNA)
where:
Base-Base interactions energy: -385.504
where: short stacking energy: -145.705
Base-Backbone interact. energy: -0.011
local terms energy: -154.890297
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -540.649313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.649313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.909845 (E_RNA)
where:
Base-Base interactions energy: -388.181
where: short stacking energy: -152.814
Base-Backbone interact. energy: -0.001
local terms energy: -152.727287
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -47.242
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: 7, replica: 5
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -516.961587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.961587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.350546 (E_RNA)
where:
Base-Base interactions energy: -368.433
where: short stacking energy: -144.680
Base-Backbone interact. energy: -0.002
local terms energy: -148.915826
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -511.698877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.182536 (E_RNA)
where:
Base-Base interactions energy: -363.759
where: short stacking energy: -139.931
Base-Backbone interact. energy: -0.114
local terms energy: -149.682735
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -507.705681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.705681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.184367 (E_RNA)
where:
Base-Base interactions energy: -363.804
where: short stacking energy: -139.644
Base-Backbone interact. energy: -0.702
local terms energy: -143.954750
where:
bonds (distance) C4'-P energy: -22.844
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -437.691477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.691477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.695391 (E_RNA)
where:
Base-Base interactions energy: -310.649
where: short stacking energy: -119.402
Base-Backbone interact. energy: -0.065
local terms energy: -130.981439
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 4.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -567.233055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.878789 (E_RNA)
where:
Base-Base interactions energy: -404.334
where: short stacking energy: -161.700
Base-Backbone interact. energy: -0.290
local terms energy: -163.254906
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -51.560
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: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -562.549586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.549586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.898526 (E_RNA)
where:
Base-Base interactions energy: -396.304
where: short stacking energy: -153.560
Base-Backbone interact. energy: -0.199
local terms energy: -166.395072
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -48.904
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: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -539.672769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.672769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.946273 (E_RNA)
where:
Base-Base interactions energy: -390.358
where: short stacking energy: -152.831
Base-Backbone interact. energy: -0.123
local terms energy: -149.465265
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -19.285
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -47.755
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: 8
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -532.974200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.974200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.095603 (E_RNA)
where:
Base-Base interactions energy: -386.992
where: short stacking energy: -154.561
Base-Backbone interact. energy: -0.003
local terms energy: -146.237535
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -28.341
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.121 (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: 6
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -533.756617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.756617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.065417 (E_RNA)
where:
Base-Base interactions energy: -375.618
where: short stacking energy: -150.036
Base-Backbone interact. energy: -0.899
local terms energy: -157.548549
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -44.233
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: 2
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -506.359222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.359222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.529823 (E_RNA)
where:
Base-Base interactions energy: -358.882
where: short stacking energy: -143.621
Base-Backbone interact. energy: -0.013
local terms energy: -148.634308
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -45.902
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: 7
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -522.810671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.264499 (E_RNA)
where:
Base-Base interactions energy: -371.384
where: short stacking energy: -146.606
Base-Backbone interact. energy: -0.174
local terms energy: -151.706591
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -47.168
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: 8, replica: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -504.554921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.554921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.810587 (E_RNA)
where:
Base-Base interactions energy: -368.394
where: short stacking energy: -136.199
Base-Backbone interact. energy: -0.006
local terms energy: -137.455144
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -45.791
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -444.722389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.722389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.114125 (E_RNA)
where:
Base-Base interactions energy: -327.845
where: short stacking energy: -116.846
Base-Backbone interact. energy: -0.514
local terms energy: -117.755657
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -21.956
flat angles P-C4'-P energy: -19.271
tors. eta vs tors. theta energy: -34.925
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -490.312195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.312195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.405394 (E_RNA)
where:
Base-Base interactions energy: -347.950
where: short stacking energy: -129.766
Base-Backbone interact. energy: -0.001
local terms energy: -143.454252
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -39.570
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -571.323115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.458979 (E_RNA)
where:
Base-Base interactions energy: -400.955
where: short stacking energy: -155.111
Base-Backbone interact. energy: -0.001
local terms energy: -170.503084
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -26.877
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -562.896827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.113915 (E_RNA)
where:
Base-Base interactions energy: -398.836
where: short stacking energy: -159.310
Base-Backbone interact. energy: -0.159
local terms energy: -164.119360
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -550.658141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.658141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.843883 (E_RNA)
where:
Base-Base interactions energy: -394.997
where: short stacking energy: -154.769
Base-Backbone interact. energy: 1.855
local terms energy: -158.041179
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -49.565
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -540.852588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.852588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.439530 (E_RNA)
where:
Base-Base interactions energy: -385.329
where: short stacking energy: -154.186
Base-Backbone interact. energy: -0.001
local terms energy: -156.109896
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -48.488
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -542.875463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.932852 (E_RNA)
where:
Base-Base interactions energy: -382.538
where: short stacking energy: -152.280
Base-Backbone interact. energy: -0.185
local terms energy: -160.209889
where:
bonds (distance) C4'-P energy: -31.732
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -526.913371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.913371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.142645 (E_RNA)
where:
Base-Base interactions energy: -388.414
where: short stacking energy: -149.284
Base-Backbone interact. energy: -0.104
local terms energy: -138.625263
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -525.785658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.785658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.149663 (E_RNA)
where:
Base-Base interactions energy: -384.305
where: short stacking energy: -151.070
Base-Backbone interact. energy: -0.021
local terms energy: -141.823653
where:
bonds (distance) C4'-P energy: -22.784
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -508.465722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.902423 (E_RNA)
where:
Base-Base interactions energy: -376.755
where: short stacking energy: -138.614
Base-Backbone interact. energy: -0.587
local terms energy: -133.477379
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -16.060
tors. eta vs tors. theta energy: -41.208
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -459.801827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.801827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.507993 (E_RNA)
where:
Base-Base interactions energy: -329.991
where: short stacking energy: -128.057
Base-Backbone interact. energy: -0.463
local terms energy: -130.053741
where:
bonds (distance) C4'-P energy: -28.233
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -37.324
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: 10, replica: 9
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -487.928717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.928717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.307268 (E_RNA)
where:
Base-Base interactions energy: -353.234
where: short stacking energy: -138.386
Base-Backbone interact. energy: 0.004
local terms energy: -136.116358
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: -46.057
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -562.374020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.374020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.675345 (E_RNA)
where:
Base-Base interactions energy: -393.596
where: short stacking energy: -160.012
Base-Backbone interact. energy: -0.006
local terms energy: -169.072849
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -27.440
tors. eta vs tors. theta energy: -50.138
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: 1
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -562.022685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.161318 (E_RNA)
where:
Base-Base interactions energy: -404.268
where: short stacking energy: -160.783
Base-Backbone interact. energy: -0.274
local terms energy: -157.620121
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -31.237
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -48.277
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: 158
Temperature: 1.000000
Total energy: -548.835672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.835672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.896041 (E_RNA)
where:
Base-Base interactions energy: -398.278
where: short stacking energy: -155.786
Base-Backbone interact. energy: -0.168
local terms energy: -150.449537
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -18.683
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -49.619
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: 8
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -536.229175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.229175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.596577 (E_RNA)
where:
Base-Base interactions energy: -385.748
where: short stacking energy: -151.253
Base-Backbone interact. energy: -0.010
local terms energy: -150.838102
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -45.940
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -530.817954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.817954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.246990 (E_RNA)
where:
Base-Base interactions energy: -381.332
where: short stacking energy: -146.180
Base-Backbone interact. energy: -0.001
local terms energy: -149.913912
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -33.830
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -45.254
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: 6, replica: 7
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -527.636115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.636115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.234632 (E_RNA)
where:
Base-Base interactions energy: -381.166
where: short stacking energy: -146.910
Base-Backbone interact. energy: -0.004
local terms energy: -147.065377
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -48.590
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -522.617668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.617668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.185058 (E_RNA)
where:
Base-Base interactions energy: -388.435
where: short stacking energy: -150.303
Base-Backbone interact. energy: -0.006
local terms energy: -134.744138
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -10.068
tors. eta vs tors. theta energy: -46.510
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -504.327295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.327295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.923267 (E_RNA)
where:
Base-Base interactions energy: -368.427
where: short stacking energy: -143.558
Base-Backbone interact. energy: -0.071
local terms energy: -136.425170
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -43.869
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -490.411863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.411863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.141281 (E_RNA)
where:
Base-Base interactions energy: -358.153
where: short stacking energy: -130.538
Base-Backbone interact. energy: -0.027
local terms energy: -132.961951
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -21.868
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -439.761184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.761184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.708092 (E_RNA)
where:
Base-Base interactions energy: -311.487
where: short stacking energy: -120.257
Base-Backbone interact. energy: 0.797
local terms energy: -131.017877
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -33.742
Dist. restrs. and SS energy: 1.947 (S_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: 159
Temperature: 0.900000
Total energy: -557.355671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.355671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.102203 (E_RNA)
where:
Base-Base interactions energy: -404.662
where: short stacking energy: -162.366
Base-Backbone interact. energy: -0.002
local terms energy: -153.438190
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -48.191
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: 2, replica: 4
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -565.783597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.153905 (E_RNA)
where:
Base-Base interactions energy: -405.898
where: short stacking energy: -163.140
Base-Backbone interact. energy: -0.002
local terms energy: -160.254153
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -50.038
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: 3, replica: 1
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -548.124369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.124369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.527275 (E_RNA)
where:
Base-Base interactions energy: -395.252
where: short stacking energy: -161.417
Base-Backbone interact. energy: -0.133
local terms energy: -153.142533
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -49.247
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -548.563300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.563300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.941915 (E_RNA)
where:
Base-Base interactions energy: -394.005
where: short stacking energy: -149.996
Base-Backbone interact. energy: -0.003
local terms energy: -154.933828
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -50.853
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -531.963815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.963815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.227430 (E_RNA)
where:
Base-Base interactions energy: -373.985
where: short stacking energy: -150.832
Base-Backbone interact. energy: -0.033
local terms energy: -158.209978
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -534.330764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.330764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.612410 (E_RNA)
where:
Base-Base interactions energy: -379.813
where: short stacking energy: -152.132
Base-Backbone interact. energy: -0.004
local terms energy: -154.795694
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -47.272
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -519.477483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.739102 (E_RNA)
where:
Base-Base interactions energy: -374.100
where: short stacking energy: -147.035
Base-Backbone interact. energy: -0.052
local terms energy: -145.587121
where:
bonds (distance) C4'-P energy: -21.829
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -46.774
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -485.267881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.267881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.097601 (E_RNA)
where:
Base-Base interactions energy: -358.748
where: short stacking energy: -128.568
Base-Backbone interact. energy: -0.054
local terms energy: -127.295192
where:
bonds (distance) C4'-P energy: -21.585
bonds (distance) P-C4' energy: -23.904
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -16.006
tors. eta vs tors. theta energy: -42.283
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -497.319085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.319085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.607840 (E_RNA)
where:
Base-Base interactions energy: -359.796
where: short stacking energy: -134.531
Base-Backbone interact. energy: -0.006
local terms energy: -137.806378
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -42.235
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -435.123871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.123871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.074565 (E_RNA)
where:
Base-Base interactions energy: -327.198
where: short stacking energy: -119.387
Base-Backbone interact. energy: -0.663
local terms energy: -108.213712
where:
bonds (distance) C4'-P energy: -10.909
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -24.291
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -33.425
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: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -566.728197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.728197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.207936 (E_RNA)
where:
Base-Base interactions energy: -404.441
where: short stacking energy: -158.299
Base-Backbone interact. energy: -0.153
local terms energy: -162.613959
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -48.897
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: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -548.691581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.691581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.697157 (E_RNA)
where:
Base-Base interactions energy: -394.871
where: short stacking energy: -151.950
Base-Backbone interact. energy: -0.003
local terms energy: -154.823237
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -47.140
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: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -550.599108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.599108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.766416 (E_RNA)
where:
Base-Base interactions energy: -392.291
where: short stacking energy: -154.424
Base-Backbone interact. energy: -0.013
local terms energy: -158.462864
where:
bonds (distance) C4'-P energy: -30.928
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -50.342
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -548.304345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.304345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.555518 (E_RNA)
where:
Base-Base interactions energy: -393.821
where: short stacking energy: -154.407
Base-Backbone interact. energy: -0.024
local terms energy: -154.709886
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -50.800
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -528.341343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.341343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.888005 (E_RNA)
where:
Base-Base interactions energy: -377.539
where: short stacking energy: -146.314
Base-Backbone interact. energy: -0.001
local terms energy: -152.348252
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -46.860
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: 6, replica: 8
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -521.799786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.799786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.855706 (E_RNA)
where:
Base-Base interactions energy: -389.329
where: short stacking energy: -154.665
Base-Backbone interact. energy: -0.004
local terms energy: -132.522144
where:
bonds (distance) C4'-P energy: -10.294
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -43.900
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: 7, replica: 5
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -512.261275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.261275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.724873 (E_RNA)
where:
Base-Base interactions energy: -382.445
where: short stacking energy: -151.151
Base-Backbone interact. energy: -0.455
local terms energy: -130.365321
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -14.946
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -487.589081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.589081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.283707 (E_RNA)
where:
Base-Base interactions energy: -342.595
where: short stacking energy: -134.744
Base-Backbone interact. energy: -0.168
local terms energy: -146.113247
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -42.271
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -466.123244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.123244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.028214 (E_RNA)
where:
Base-Base interactions energy: -348.624
where: short stacking energy: -131.683
Base-Backbone interact. energy: -0.283
local terms energy: -119.120677
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -23.723
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -38.376
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -469.900619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.467585 (E_RNA)
where:
Base-Base interactions energy: -332.427
where: short stacking energy: -130.184
Base-Backbone interact. energy: -0.130
local terms energy: -137.910691
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -40.030
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -565.227519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.335800 (E_RNA)
where:
Base-Base interactions energy: -400.574
where: short stacking energy: -160.638
Base-Backbone interact. energy: -0.002
local terms energy: -164.759849
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -48.562
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: 161
Temperature: 0.950000
Total energy: -548.961381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.961381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.385801 (E_RNA)
where:
Base-Base interactions energy: -390.150
where: short stacking energy: -157.964
Base-Backbone interact. energy: -0.014
local terms energy: -159.221184
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -34.908
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -49.088
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: 10
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -550.481141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.481141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.652937 (E_RNA)
where:
Base-Base interactions energy: -389.935
where: short stacking energy: -155.337
Base-Backbone interact. energy: -0.001
local terms energy: -160.716680
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -49.526
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -544.026617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.339417 (E_RNA)
where:
Base-Base interactions energy: -390.342
where: short stacking energy: -154.437
Base-Backbone interact. energy: -0.001
local terms energy: -153.996615
where:
bonds (distance) C4'-P energy: -29.809
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -45.178
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: 6
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -531.761832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.761832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.938599 (E_RNA)
where:
Base-Base interactions energy: -384.757
where: short stacking energy: -151.189
Base-Backbone interact. energy: -0.001
local terms energy: -147.180571
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -48.127
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -535.389100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.389100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.915817 (E_RNA)
where:
Base-Base interactions energy: -385.160
where: short stacking energy: -151.658
Base-Backbone interact. energy: -0.001
local terms energy: -150.754823
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -46.581
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -510.874544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.874544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.572348 (E_RNA)
where:
Base-Base interactions energy: -372.811
where: short stacking energy: -147.520
Base-Backbone interact. energy: -0.034
local terms energy: -138.726736
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -20.374
flat angles C4'-P-C4' energy: -29.135
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -500.970459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.970459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.483535 (E_RNA)
where:
Base-Base interactions energy: -366.815
where: short stacking energy: -141.320
Base-Backbone interact. energy: -0.177
local terms energy: -134.967931
where:
bonds (distance) C4'-P energy: -16.813
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -47.362
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -441.890675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.890675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.202391 (E_RNA)
where:
Base-Base interactions energy: -312.356
where: short stacking energy: -121.072
Base-Backbone interact. energy: -0.283
local terms energy: -131.563555
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -34.487
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -483.178589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.229844 (E_RNA)
where:
Base-Base interactions energy: -338.384
where: short stacking energy: -128.723
Base-Backbone interact. energy: -0.105
local terms energy: -145.740413
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -46.330
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -545.266896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.266896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.329432 (E_RNA)
where:
Base-Base interactions energy: -386.068
where: short stacking energy: -148.050
Base-Backbone interact. energy: -0.004
local terms energy: -159.433733
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -44.919
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -557.478937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.478937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.794873 (E_RNA)
where:
Base-Base interactions energy: -406.667
where: short stacking energy: -161.066
Base-Backbone interact. energy: -0.003
local terms energy: -151.125241
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -558.958310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.958310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.293056 (E_RNA)
where:
Base-Base interactions energy: -396.352
where: short stacking energy: -158.451
Base-Backbone interact. energy: -0.002
local terms energy: -162.939782
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -50.097
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: 10
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -544.250883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.250883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.508817 (E_RNA)
where:
Base-Base interactions energy: -393.399
where: short stacking energy: -157.262
Base-Backbone interact. energy: 0.017
local terms energy: -151.127689
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -48.040
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: 6
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -536.598425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.598425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.197240 (E_RNA)
where:
Base-Base interactions energy: -387.376
where: short stacking energy: -155.240
Base-Backbone interact. energy: -0.001
local terms energy: -149.820074
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -46.215
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: 5
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -528.019177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.019177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.702929 (E_RNA)
where:
Base-Base interactions energy: -392.245
where: short stacking energy: -152.042
Base-Backbone interact. energy: -0.205
local terms energy: -136.252442
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -46.978
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: 7, replica: 8
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -513.421068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.569230 (E_RNA)
where:
Base-Base interactions energy: -367.900
where: short stacking energy: -144.017
Base-Backbone interact. energy: -0.038
local terms energy: -145.630970
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -509.078517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.078517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.651871 (E_RNA)
where:
Base-Base interactions energy: -356.895
where: short stacking energy: -133.772
Base-Backbone interact. energy: -0.033
local terms energy: -152.841581
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -495.317967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.317967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.737749 (E_RNA)
where:
Base-Base interactions energy: -350.867
where: short stacking energy: -130.524
Base-Backbone interact. energy: -0.599
local terms energy: -144.272422
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -43.107
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -435.512093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.512093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.108554 (E_RNA)
where:
Base-Base interactions energy: -323.152
where: short stacking energy: -123.583
Base-Backbone interact. energy: 1.158
local terms energy: -118.096342
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -23.677
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -38.469
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -549.937656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.937656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.265528 (E_RNA)
where:
Base-Base interactions energy: -393.751
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.019
local terms energy: -158.814890
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -555.750567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.750567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.842810 (E_RNA)
where:
Base-Base interactions energy: -393.413
where: short stacking energy: -155.559
Base-Backbone interact. energy: -0.001
local terms energy: -162.428946
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -28.100
tors. eta vs tors. theta energy: -48.748
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: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -540.637242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.637242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.963535 (E_RNA)
where:
Base-Base interactions energy: -387.438
where: short stacking energy: -151.726
Base-Backbone interact. energy: -0.042
local terms energy: -153.483788
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -538.188142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.188142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.604462 (E_RNA)
where:
Base-Base interactions energy: -380.498
where: short stacking energy: -147.033
Base-Backbone interact. energy: -0.003
local terms energy: -158.103234
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -46.418
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -533.210742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.210742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.277249 (E_RNA)
where:
Base-Base interactions energy: -374.101
where: short stacking energy: -147.980
Base-Backbone interact. energy: -0.065
local terms energy: -160.110701
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -47.327
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: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -525.213814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.499834 (E_RNA)
where:
Base-Base interactions energy: -374.717
where: short stacking energy: -151.691
Base-Backbone interact. energy: -0.001
local terms energy: -150.781723
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -47.188
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: 163
Temperature: 1.200000
Total energy: -516.573845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.573845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.654835 (E_RNA)
where:
Base-Base interactions energy: -376.132
where: short stacking energy: -145.123
Base-Backbone interact. energy: -0.004
local terms energy: -140.518438
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -46.151
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -496.163564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.163564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.692974 (E_RNA)
where:
Base-Base interactions energy: -353.663
where: short stacking energy: -140.193
Base-Backbone interact. energy: -0.589
local terms energy: -142.441555
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -43.920
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -497.972223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.972223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.170612 (E_RNA)
where:
Base-Base interactions energy: -370.509
where: short stacking energy: -142.029
Base-Backbone interact. energy: -0.002
local terms energy: -128.659470
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -43.122
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -441.683225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.683225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.826765 (E_RNA)
where:
Base-Base interactions energy: -320.284
where: short stacking energy: -116.297
Base-Backbone interact. energy: 0.434
local terms energy: -123.309718
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -19.825
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -29.529
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -554.381945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.381945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.424922 (E_RNA)
where:
Base-Base interactions energy: -396.820
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.018
local terms energy: -157.587184
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -46.718
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: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -548.033201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.916185 (E_RNA)
where:
Base-Base interactions energy: -395.921
where: short stacking energy: -157.813
Base-Backbone interact. energy: -0.007
local terms energy: -154.253984
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -49.447
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -547.978788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.978788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.183529 (E_RNA)
where:
Base-Base interactions energy: -387.336
where: short stacking energy: -150.224
Base-Backbone interact. energy: -0.165
local terms energy: -160.758021
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -543.495109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.495109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.783212 (E_RNA)
where:
Base-Base interactions energy: -386.219
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.003
local terms energy: -157.561786
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -50.695
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -539.741867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.741867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.638900 (E_RNA)
where:
Base-Base interactions energy: -381.536
where: short stacking energy: -157.519
Base-Backbone interact. energy: -0.003
local terms energy: -161.077835
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -49.714
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -533.777898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.777898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.052206 (E_RNA)
where:
Base-Base interactions energy: -383.410
where: short stacking energy: -155.100
Base-Backbone interact. energy: -0.001
local terms energy: -150.642104
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -511.157041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.157041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.550960 (E_RNA)
where:
Base-Base interactions energy: -368.174
where: short stacking energy: -134.611
Base-Backbone interact. energy: -0.114
local terms energy: -143.263367
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -520.623796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.623796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.833189 (E_RNA)
where:
Base-Base interactions energy: -376.668
where: short stacking energy: -150.046
Base-Backbone interact. energy: -0.001
local terms energy: -144.164288
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -48.226
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: 9, replica: 9
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -491.919433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.657939 (E_RNA)
where:
Base-Base interactions energy: -360.520
where: short stacking energy: -142.107
Base-Backbone interact. energy: 0.082
local terms energy: -133.025922
where:
bonds (distance) C4'-P energy: -22.870
bonds (distance) P-C4' energy: -11.568
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -44.354
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -444.688811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.688811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.892825 (E_RNA)
where:
Base-Base interactions energy: -323.641
where: short stacking energy: -118.367
Base-Backbone interact. energy: 0.491
local terms energy: -122.742516
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -30.946
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: 1, replica: 7
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -557.215739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.215739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.521371 (E_RNA)
where:
Base-Base interactions energy: -403.757
where: short stacking energy: -160.016
Base-Backbone interact. energy: -0.010
local terms energy: -153.754203
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -46.986
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: 10
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -555.599780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.599780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.965258 (E_RNA)
where:
Base-Base interactions energy: -391.477
where: short stacking energy: -157.179
Base-Backbone interact. energy: 0.065
local terms energy: -164.713466
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -49.995
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -543.378046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.378046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.605689 (E_RNA)
where:
Base-Base interactions energy: -389.893
where: short stacking energy: -153.637
Base-Backbone interact. energy: -0.306
local terms energy: -154.017209
where:
bonds (distance) C4'-P energy: -33.001
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -555.056777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.056777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.231342 (E_RNA)
where:
Base-Base interactions energy: -392.376
where: short stacking energy: -158.448
Base-Backbone interact. energy: -0.016
local terms energy: -163.056256
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -47.767
Dist. restrs. and SS energy: 0.175 (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: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -529.613875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.179277 (E_RNA)
where:
Base-Base interactions energy: -371.141
where: short stacking energy: -145.551
Base-Backbone interact. energy: 0.458
local terms energy: -159.719800
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -36.235
flat angles C4'-P-C4' energy: -33.178
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -528.491293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.905534 (E_RNA)
where:
Base-Base interactions energy: -373.814
where: short stacking energy: -137.201
Base-Backbone interact. energy: -0.001
local terms energy: -155.090371
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -46.073
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -515.182018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.182018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.625653 (E_RNA)
where:
Base-Base interactions energy: -371.735
where: short stacking energy: -147.712
Base-Backbone interact. energy: -0.008
local terms energy: -143.882233
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -19.895
tors. eta vs tors. theta energy: -42.144
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -526.407600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.407600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.094766 (E_RNA)
where:
Base-Base interactions energy: -381.932
where: short stacking energy: -153.778
Base-Backbone interact. energy: -0.001
local terms energy: -145.161636
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -21.687
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -510.427801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.427801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.906293 (E_RNA)
where:
Base-Base interactions energy: -374.567
where: short stacking energy: -145.581
Base-Backbone interact. energy: -0.034
local terms energy: -136.305532
where:
bonds (distance) C4'-P energy: -20.336
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -45.133
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: 10, replica: 3
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -431.310884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.624125 (E_RNA)
where:
Base-Base interactions energy: -305.857
where: short stacking energy: -107.554
Base-Backbone interact. energy: 3.077
local terms energy: -131.844206
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -37.003
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -561.023641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.023641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.289366 (E_RNA)
where:
Base-Base interactions energy: -399.593
where: short stacking energy: -162.852
Base-Backbone interact. energy: -0.007
local terms energy: -161.689858
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -49.678
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: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -553.523422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.523422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.536735 (E_RNA)
where:
Base-Base interactions energy: -400.651
where: short stacking energy: -161.249
Base-Backbone interact. energy: -0.004
local terms energy: -152.881774
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -48.628
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: 166
Temperature: 1.000000
Total energy: -547.544561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.544561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.825918 (E_RNA)
where:
Base-Base interactions energy: -397.190
where: short stacking energy: -161.989
Base-Backbone interact. energy: -0.010
local terms energy: -150.625977
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -48.169
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: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -542.764220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.764220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.882494 (E_RNA)
where:
Base-Base interactions energy: -397.328
where: short stacking energy: -161.523
Base-Backbone interact. energy: -0.003
local terms energy: -148.388673
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -17.609
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -538.788134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.788134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.924371 (E_RNA)
where:
Base-Base interactions energy: -388.337
where: short stacking energy: -153.075
Base-Backbone interact. energy: -0.004
local terms energy: -150.583575
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -48.495
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -521.944308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.944308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.874588 (E_RNA)
where:
Base-Base interactions energy: -374.603
where: short stacking energy: -148.304
Base-Backbone interact. energy: -0.001
local terms energy: -148.270769
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -48.279
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: 7, replica: 2
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -520.793136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.793136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.775075 (E_RNA)
where:
Base-Base interactions energy: -378.399
where: short stacking energy: -145.133
Base-Backbone interact. energy: -0.003
local terms energy: -143.712874
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -486.674070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.674070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.774429 (E_RNA)
where:
Base-Base interactions energy: -363.595
where: short stacking energy: -136.992
Base-Backbone interact. energy: -0.192
local terms energy: -123.987704
where:
bonds (distance) C4'-P energy: -20.805
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -43.097
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: 9, replica: 9
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -501.173046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.173046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.694459 (E_RNA)
where:
Base-Base interactions energy: -355.474
where: short stacking energy: -138.064
Base-Backbone interact. energy: -0.147
local terms energy: -146.074253
where:
bonds (distance) C4'-P energy: -26.245
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -390.396161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.396161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.379976 (E_RNA)
where:
Base-Base interactions energy: -290.316
where: short stacking energy: -105.450
Base-Backbone interact. energy: -0.231
local terms energy: -102.833597
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -22.429
flat angles C4'-P-C4' energy: -16.508
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -32.093
Dist. restrs. and SS energy: 2.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -563.886709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.971864 (E_RNA)
where:
Base-Base interactions energy: -394.940
where: short stacking energy: -155.082
Base-Backbone interact. energy: -0.106
local terms energy: -169.127225
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -47.918
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -548.611203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.611203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.751995 (E_RNA)
where:
Base-Base interactions energy: -389.140
where: short stacking energy: -149.139
Base-Backbone interact. energy: -0.000
local terms energy: -159.611423
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -47.976
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: 167
Temperature: 1.000000
Total energy: -548.493708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.493708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.806559 (E_RNA)
where:
Base-Base interactions energy: -391.088
where: short stacking energy: -156.082
Base-Backbone interact. energy: -0.293
local terms energy: -157.610269
where:
bonds (distance) C4'-P energy: -22.597
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -35.170
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -547.471448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.471448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.733326 (E_RNA)
where:
Base-Base interactions energy: -398.663
where: short stacking energy: -158.958
Base-Backbone interact. energy: -0.002
local terms energy: -149.198352
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -50.498
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -532.130432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.130432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.285626 (E_RNA)
where:
Base-Base interactions energy: -380.637
where: short stacking energy: -146.421
Base-Backbone interact. energy: -0.005
local terms energy: -151.643898
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -518.685822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.275883 (E_RNA)
where:
Base-Base interactions energy: -367.003
where: short stacking energy: -143.016
Base-Backbone interact. energy: -0.001
local terms energy: -152.272560
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -46.421
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: 7, replica: 2
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -513.920299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.821977 (E_RNA)
where:
Base-Base interactions energy: -362.539
where: short stacking energy: -140.584
Base-Backbone interact. energy: -0.895
local terms energy: -151.387782
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -45.178
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: 167
Temperature: 1.250000
Total energy: -509.167976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.167976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.217353 (E_RNA)
where:
Base-Base interactions energy: -364.822
where: short stacking energy: -139.212
Base-Backbone interact. energy: -0.015
local terms energy: -144.380447
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -45.089
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: 9, replica: 5
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -502.089235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.089235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.267478 (E_RNA)
where:
Base-Base interactions energy: -356.961
where: short stacking energy: -137.061
Base-Backbone interact. energy: -0.301
local terms energy: -146.005920
where:
bonds (distance) C4'-P energy: -22.982
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -40.459
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -392.541574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.541574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.149483 (E_RNA)
where:
Base-Base interactions energy: -282.065
where: short stacking energy: -117.986
Base-Backbone interact. energy: -0.027
local terms energy: -119.057000
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -34.884
Dist. restrs. and SS energy: 8.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -556.890215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.890215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.939283 (E_RNA)
where:
Base-Base interactions energy: -393.872
where: short stacking energy: -154.293
Base-Backbone interact. energy: -0.002
local terms energy: -163.065191
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -47.802
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: 168
Temperature: 0.950000
Total energy: -546.691823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.691823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.974550 (E_RNA)
where:
Base-Base interactions energy: -399.644
where: short stacking energy: -160.907
Base-Backbone interact. energy: -0.015
local terms energy: -147.315467
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -49.421
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: 8
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -545.850832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.850832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.192441 (E_RNA)
where:
Base-Base interactions energy: -391.080
where: short stacking energy: -149.772
Base-Backbone interact. energy: -0.003
local terms energy: -155.901120
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -47.438
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -537.794358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.794358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.288159 (E_RNA)
where:
Base-Base interactions energy: -383.865
where: short stacking energy: -152.636
Base-Backbone interact. energy: -0.001
local terms energy: -154.701370
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -46.338
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -540.207576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.207576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.475061 (E_RNA)
where:
Base-Base interactions energy: -379.346
where: short stacking energy: -153.282
Base-Backbone interact. energy: -0.004
local terms energy: -161.299799
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -522.256695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.256695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.473994 (E_RNA)
where:
Base-Base interactions energy: -379.802
where: short stacking energy: -144.152
Base-Backbone interact. energy: -0.015
local terms energy: -142.657244
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -21.704
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -48.797
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: 9
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -512.719796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.719796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.184979 (E_RNA)
where:
Base-Base interactions energy: -365.300
where: short stacking energy: -135.917
Base-Backbone interact. energy: -0.007
local terms energy: -149.726713
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -44.113
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -512.605094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.605094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.882398 (E_RNA)
where:
Base-Base interactions energy: -372.305
where: short stacking energy: -139.609
Base-Backbone interact. energy: -0.003
local terms energy: -141.575291
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -47.037
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -501.646235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.646235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.186908 (E_RNA)
where:
Base-Base interactions energy: -358.213
where: short stacking energy: -136.701
Base-Backbone interact. energy: -0.101
local terms energy: -144.135578
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -423.743109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.743109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.981533 (E_RNA)
where:
Base-Base interactions energy: -319.052
where: short stacking energy: -126.265
Base-Backbone interact. energy: -0.099
local terms energy: -113.830817
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -20.064
flat angles C4'-P-C4' energy: -24.340
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -35.049
Dist. restrs. and SS energy: 9.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -564.950843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.950843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.165636 (E_RNA)
where:
Base-Base interactions energy: -398.801
where: short stacking energy: -164.295
Base-Backbone interact. energy: -0.024
local terms energy: -166.339745
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -51.075
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: 169
Temperature: 0.950000
Total energy: -547.246336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.246336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.411514 (E_RNA)
where:
Base-Base interactions energy: -388.983
where: short stacking energy: -152.410
Base-Backbone interact. energy: -0.010
local terms energy: -158.417718
where:
bonds (distance) C4'-P energy: -28.514
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -551.292337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.292337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.589096 (E_RNA)
where:
Base-Base interactions energy: -398.093
where: short stacking energy: -159.187
Base-Backbone interact. energy: -0.002
local terms energy: -153.493822
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -50.764
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -543.583133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.583133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.154223 (E_RNA)
where:
Base-Base interactions energy: -395.970
where: short stacking energy: -156.671
Base-Backbone interact. energy: -0.051
local terms energy: -148.133748
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -48.853
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -528.143701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.143701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.626690 (E_RNA)
where:
Base-Base interactions energy: -386.801
where: short stacking energy: -148.135
Base-Backbone interact. energy: -0.003
local terms energy: -141.822126
where:
bonds (distance) C4'-P energy: -19.710
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -532.468447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.797511 (E_RNA)
where:
Base-Base interactions energy: -389.081
where: short stacking energy: -151.392
Base-Backbone interact. energy: -0.005
local terms energy: -143.711283
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -23.180
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -45.355
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: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -514.581531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.964592 (E_RNA)
where:
Base-Base interactions energy: -379.143
where: short stacking energy: -148.082
Base-Backbone interact. energy: -0.054
local terms energy: -135.767601
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -23.763
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -43.056
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: 8, replica: 2
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -505.520974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.520974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.962113 (E_RNA)
where:
Base-Base interactions energy: -372.176
where: short stacking energy: -139.198
Base-Backbone interact. energy: -0.066
local terms energy: -133.719899
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -43.557
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: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -506.304797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.304797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.745588 (E_RNA)
where:
Base-Base interactions energy: -368.161
where: short stacking energy: -141.518
Base-Backbone interact. energy: -0.043
local terms energy: -141.999013
where:
bonds (distance) C4'-P energy: -18.832
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -416.707528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.707528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.546638 (E_RNA)
where:
Base-Base interactions energy: -297.263
where: short stacking energy: -119.604
Base-Backbone interact. energy: -2.511
local terms energy: -125.772320
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -25.718
flat angles C4'-P-C4' energy: -22.419
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -32.111
Dist. restrs. and SS energy: 8.839 (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: 170
Temperature: 0.900000
Total energy: -557.168620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.168620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.492702 (E_RNA)
where:
Base-Base interactions energy: -400.015
where: short stacking energy: -158.807
Base-Backbone interact. energy: -0.008
local terms energy: -157.533042
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -555.197275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.197275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.418804 (E_RNA)
where:
Base-Base interactions energy: -399.927
where: short stacking energy: -157.736
Base-Backbone interact. energy: -0.253
local terms energy: -155.239327
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -24.648
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -543.087185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.173887 (E_RNA)
where:
Base-Base interactions energy: -386.055
where: short stacking energy: -145.007
Base-Backbone interact. energy: -0.012
local terms energy: -157.709495
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -47.166
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -541.680933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.680933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.880262 (E_RNA)
where:
Base-Base interactions energy: -387.552
where: short stacking energy: -151.306
Base-Backbone interact. energy: -0.006
local terms energy: -154.323022
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -520.049363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.049363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.364228 (E_RNA)
where:
Base-Base interactions energy: -378.806
where: short stacking energy: -147.165
Base-Backbone interact. energy: -0.414
local terms energy: -141.143820
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -47.873
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -525.026944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.026944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.314097 (E_RNA)
where:
Base-Base interactions energy: -378.881
where: short stacking energy: -145.926
Base-Backbone interact. energy: -0.001
local terms energy: -146.431879
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -22.103
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -520.731033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.731033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.055219 (E_RNA)
where:
Base-Base interactions energy: -380.437
where: short stacking energy: -152.366
Base-Backbone interact. energy: -0.442
local terms energy: -140.175838
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -507.458309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.458309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.716031 (E_RNA)
where:
Base-Base interactions energy: -364.920
where: short stacking energy: -151.397
Base-Backbone interact. energy: -0.189
local terms energy: -142.606549
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -50.186
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: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -513.051965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.051965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.203054 (E_RNA)
where:
Base-Base interactions energy: -384.003
where: short stacking energy: -149.557
Base-Backbone interact. energy: -0.004
local terms energy: -129.196835
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -24.908
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -45.585
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: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -425.638235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.638235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.637795 (E_RNA)
where:
Base-Base interactions energy: -326.875
where: short stacking energy: -124.049
Base-Backbone interact. energy: -0.608
local terms energy: -108.154736
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -22.872
flat angles C4'-P-C4' energy: -19.715
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -33.144
Dist. restrs. and SS energy: 10.000 (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: 171
Temperature: 0.900000
Total energy: -561.898024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.898024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.426370 (E_RNA)
where:
Base-Base interactions energy: -405.395
where: short stacking energy: -162.760
Base-Backbone interact. energy: -0.055
local terms energy: -156.976422
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -50.137
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: 1
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -550.325446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.325446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.582047 (E_RNA)
where:
Base-Base interactions energy: -396.156
where: short stacking energy: -154.131
Base-Backbone interact. energy: -0.219
local terms energy: -156.955022
where:
bonds (distance) C4'-P energy: -28.174
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -49.339
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -554.102801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.102801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.508279 (E_RNA)
where:
Base-Base interactions energy: -397.168
where: short stacking energy: -160.536
Base-Backbone interact. energy: -1.121
local terms energy: -158.422272
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -537.169425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.169425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.398309 (E_RNA)
where:
Base-Base interactions energy: -387.490
where: short stacking energy: -154.557
Base-Backbone interact. energy: -0.006
local terms energy: -149.902739
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -47.043
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: 171
Temperature: 1.100000
Total energy: -524.185437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.185437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.371773 (E_RNA)
where:
Base-Base interactions energy: -379.812
where: short stacking energy: -147.385
Base-Backbone interact. energy: 0.438
local terms energy: -144.997291
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -47.510
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: 2
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -530.093557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.093557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.868672 (E_RNA)
where:
Base-Base interactions energy: -380.330
where: short stacking energy: -149.530
Base-Backbone interact. energy: 0.465
local terms energy: -151.003508
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -45.983
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -502.482830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.062120 (E_RNA)
where:
Base-Base interactions energy: -365.710
where: short stacking energy: -138.738
Base-Backbone interact. energy: -0.132
local terms energy: -137.932698
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -42.761
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -515.734039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.734039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.106949 (E_RNA)
where:
Base-Base interactions energy: -376.021
where: short stacking energy: -147.718
Base-Backbone interact. energy: -0.332
local terms energy: -140.044268
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -15.758
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -511.889588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.993295 (E_RNA)
where:
Base-Base interactions energy: -364.729
where: short stacking energy: -140.259
Base-Backbone interact. energy: -0.001
local terms energy: -147.262799
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -46.755
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: 10, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -436.049800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.049800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.073900 (E_RNA)
where:
Base-Base interactions energy: -321.636
where: short stacking energy: -115.662
Base-Backbone interact. energy: 3.323
local terms energy: -126.761152
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -35.044
Dist. restrs. and SS energy: 9.024 (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: 1
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -559.464022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.464022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.737305 (E_RNA)
where:
Base-Base interactions energy: -401.278
where: short stacking energy: -160.063
Base-Backbone interact. energy: 0.203
local terms energy: -159.973283
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -49.225
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -557.477780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.477780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.070608 (E_RNA)
where:
Base-Base interactions energy: -393.176
where: short stacking energy: -154.882
Base-Backbone interact. energy: -0.000
local terms energy: -164.893987
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -48.606
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -548.483478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.794538 (E_RNA)
where:
Base-Base interactions energy: -383.174
where: short stacking energy: -150.851
Base-Backbone interact. energy: -0.133
local terms energy: -165.487529
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -27.436
tors. eta vs tors. theta energy: -48.120
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: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -537.253673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.253673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.815569 (E_RNA)
where:
Base-Base interactions energy: -374.781
where: short stacking energy: -154.300
Base-Backbone interact. energy: -0.583
local terms energy: -162.452012
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -49.849
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: 5, replica: 2
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -537.415928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.415928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.676014 (E_RNA)
where:
Base-Base interactions energy: -388.617
where: short stacking energy: -153.341
Base-Backbone interact. energy: -0.043
local terms energy: -149.016186
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -45.381
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: 8
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -523.778650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.197733 (E_RNA)
where:
Base-Base interactions energy: -369.922
where: short stacking energy: -147.882
Base-Backbone interact. energy: -0.056
local terms energy: -154.806668
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -45.871
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -540.919722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.919722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.110235 (E_RNA)
where:
Base-Base interactions energy: -383.308
where: short stacking energy: -151.625
Base-Backbone interact. energy: -0.207
local terms energy: -157.595398
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -503.298637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.298637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.022186 (E_RNA)
where:
Base-Base interactions energy: -366.748
where: short stacking energy: -142.047
Base-Backbone interact. energy: -0.458
local terms energy: -137.759600
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -22.203
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -44.461
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -519.284619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.284619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.504732 (E_RNA)
where:
Base-Base interactions energy: -368.883
where: short stacking energy: -146.340
Base-Backbone interact. energy: -0.002
local terms energy: -151.243771
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -486.242783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.784605 (E_RNA)
where:
Base-Base interactions energy: -357.324
where: short stacking energy: -138.748
Base-Backbone interact. energy: 0.142
local terms energy: -129.602968
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -23.978
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -41.521
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: 1, replica: 1
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -563.194355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.464625 (E_RNA)
where:
Base-Base interactions energy: -396.129
where: short stacking energy: -158.622
Base-Backbone interact. energy: -0.004
local terms energy: -167.332354
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -52.354
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: 7
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -565.391305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.391305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.508707 (E_RNA)
where:
Base-Base interactions energy: -398.790
where: short stacking energy: -163.819
Base-Backbone interact. energy: -0.002
local terms energy: -166.717357
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -554.727442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.867587 (E_RNA)
where:
Base-Base interactions energy: -396.657
where: short stacking energy: -156.673
Base-Backbone interact. energy: -0.233
local terms energy: -157.976885
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -49.382
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: 2
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -538.774851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.028837 (E_RNA)
where:
Base-Base interactions energy: -386.204
where: short stacking energy: -152.641
Base-Backbone interact. energy: -0.006
local terms energy: -152.818356
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -49.057
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: 9
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -529.113608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.113608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.391062 (E_RNA)
where:
Base-Base interactions energy: -379.900
where: short stacking energy: -148.677
Base-Backbone interact. energy: -0.002
local terms energy: -149.489732
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -48.123
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -536.094420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.094420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.138443 (E_RNA)
where:
Base-Base interactions energy: -388.636
where: short stacking energy: -152.675
Base-Backbone interact. energy: -0.001
local terms energy: -147.500756
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -514.975645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.975645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.216790 (E_RNA)
where:
Base-Base interactions energy: -381.973
where: short stacking energy: -148.842
Base-Backbone interact. energy: -0.010
local terms energy: -133.233832
where:
bonds (distance) C4'-P energy: -14.543
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -12.422
tors. eta vs tors. theta energy: -47.477
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: 8, replica: 5
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -503.254431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.254431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.677248 (E_RNA)
where:
Base-Base interactions energy: -358.101
where: short stacking energy: -135.591
Base-Backbone interact. energy: -0.007
local terms energy: -145.569732
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -26.992
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -47.807
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: 9, replica: 6
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -504.962764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.757211 (E_RNA)
where:
Base-Base interactions energy: -373.754
where: short stacking energy: -147.542
Base-Backbone interact. energy: -0.030
local terms energy: -131.973287
where:
bonds (distance) C4'-P energy: -13.336
bonds (distance) P-C4' energy: -26.807
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -45.443
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: 10, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -476.234089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.234089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.828597 (E_RNA)
where:
Base-Base interactions energy: -344.023
where: short stacking energy: -126.989
Base-Backbone interact. energy: -0.374
local terms energy: -132.432278
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -40.536
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: 1
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -565.981692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.981692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.110418 (E_RNA)
where:
Base-Base interactions energy: -396.229
where: short stacking energy: -154.951
Base-Backbone interact. energy: -0.587
local terms energy: -170.188280
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -554.062118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.062118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.233196 (E_RNA)
where:
Base-Base interactions energy: -401.467
where: short stacking energy: -154.359
Base-Backbone interact. energy: -0.239
local terms energy: -152.527421
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -33.071
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -19.803
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -552.596600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.596600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.071399 (E_RNA)
where:
Base-Base interactions energy: -400.614
where: short stacking energy: -158.812
Base-Backbone interact. energy: -0.128
local terms energy: -152.329911
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -48.147
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -543.366509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.366509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.950618 (E_RNA)
where:
Base-Base interactions energy: -392.464
where: short stacking energy: -151.755
Base-Backbone interact. energy: 0.849
local terms energy: -152.335513
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -46.700
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -543.316900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.746845 (E_RNA)
where:
Base-Base interactions energy: -388.852
where: short stacking energy: -152.072
Base-Backbone interact. energy: -0.242
local terms energy: -154.651951
where:
bonds (distance) C4'-P energy: -23.898
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -31.276
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -48.451
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: 9
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -516.413742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.413742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.644242 (E_RNA)
where:
Base-Base interactions energy: -371.660
where: short stacking energy: -142.522
Base-Backbone interact. energy: 1.310
local terms energy: -146.294505
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -504.507784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.507784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.104956 (E_RNA)
where:
Base-Base interactions energy: -364.296
where: short stacking energy: -145.146
Base-Backbone interact. energy: -0.053
local terms energy: -140.770136
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -46.413
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -513.915514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.915514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.173789 (E_RNA)
where:
Base-Base interactions energy: -372.404
where: short stacking energy: -145.793
Base-Backbone interact. energy: -0.001
local terms energy: -141.768989
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -46.925
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: 9, replica: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -503.482438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.482438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.761257 (E_RNA)
where:
Base-Base interactions energy: -358.968
where: short stacking energy: -138.058
Base-Backbone interact. energy: 0.044
local terms energy: -144.837772
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -26.161
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -45.278
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -471.333470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.333470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.775563 (E_RNA)
where:
Base-Base interactions energy: -351.353
where: short stacking energy: -134.765
Base-Backbone interact. energy: -0.263
local terms energy: -120.159346
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -38.218
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -564.654715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.654715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.927719 (E_RNA)
where:
Base-Base interactions energy: -407.988
where: short stacking energy: -164.193
Base-Backbone interact. energy: -0.001
local terms energy: -156.938379
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -51.253
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -551.838439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.838439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.949353 (E_RNA)
where:
Base-Base interactions energy: -393.796
where: short stacking energy: -156.891
Base-Backbone interact. energy: 0.076
local terms energy: -158.502877
where:
bonds (distance) C4'-P energy: -33.459
bonds (distance) P-C4' energy: -29.902
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -546.850299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.850299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.154871 (E_RNA)
where:
Base-Base interactions energy: -389.415
where: short stacking energy: -156.959
Base-Backbone interact. energy: -0.016
local terms energy: -157.724500
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -555.531289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.531289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.731329 (E_RNA)
where:
Base-Base interactions energy: -402.287
where: short stacking energy: -164.007
Base-Backbone interact. energy: -0.763
local terms energy: -153.076778
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -21.917
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -50.988
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -532.526088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.526088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.807937 (E_RNA)
where:
Base-Base interactions energy: -392.482
where: short stacking energy: -152.994
Base-Backbone interact. energy: -0.005
local terms energy: -140.321255
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -49.035
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -525.623932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.623932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.874251 (E_RNA)
where:
Base-Base interactions energy: -378.542
where: short stacking energy: -145.525
Base-Backbone interact. energy: -0.011
local terms energy: -147.320900
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -45.041
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: 9
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -534.970022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.970022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.552418 (E_RNA)
where:
Base-Base interactions energy: -379.633
where: short stacking energy: -149.297
Base-Backbone interact. energy: -0.078
local terms energy: -156.490817
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -510.903549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.903549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.062821 (E_RNA)
where:
Base-Base interactions energy: -371.770
where: short stacking energy: -144.702
Base-Backbone interact. energy: -0.048
local terms energy: -139.245223
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -44.988
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -486.154291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.154291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.800694 (E_RNA)
where:
Base-Base interactions energy: -366.076
where: short stacking energy: -141.882
Base-Backbone interact. energy: -0.032
local terms energy: -120.693189
where:
bonds (distance) C4'-P energy: -12.587
bonds (distance) P-C4' energy: -18.152
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -40.047
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -490.313093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.313093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.269497 (E_RNA)
where:
Base-Base interactions energy: -358.158
where: short stacking energy: -134.904
Base-Backbone interact. energy: -0.004
local terms energy: -133.107695
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -12.819
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -42.000
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -563.165903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.165903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.195155 (E_RNA)
where:
Base-Base interactions energy: -398.222
where: short stacking energy: -156.861
Base-Backbone interact. energy: -0.126
local terms energy: -164.847138
where:
bonds (distance) C4'-P energy: -29.330
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -50.058
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -556.527788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.527788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.630775 (E_RNA)
where:
Base-Base interactions energy: -401.775
where: short stacking energy: -164.082
Base-Backbone interact. energy: -0.007
local terms energy: -154.849361
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -50.226
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: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -550.758862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.758862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.901362 (E_RNA)
where:
Base-Base interactions energy: -392.541
where: short stacking energy: -154.002
Base-Backbone interact. energy: -0.260
local terms energy: -158.100135
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -551.274695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.274695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.499629 (E_RNA)
where:
Base-Base interactions energy: -393.358
where: short stacking energy: -155.592
Base-Backbone interact. energy: -0.240
local terms energy: -157.900954
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -50.904
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -529.335238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.335238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.524997 (E_RNA)
where:
Base-Base interactions energy: -378.693
where: short stacking energy: -152.043
Base-Backbone interact. energy: -0.001
local terms energy: -150.831807
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -25.389
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -517.238942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.694296 (E_RNA)
where:
Base-Base interactions energy: -365.822
where: short stacking energy: -142.792
Base-Backbone interact. energy: -0.034
local terms energy: -151.838532
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -509.905153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.905153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.570861 (E_RNA)
where:
Base-Base interactions energy: -366.136
where: short stacking energy: -142.820
Base-Backbone interact. energy: -0.008
local terms energy: -144.426916
where:
bonds (distance) C4'-P energy: -21.924
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -44.192
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -515.553294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.553294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.740214 (E_RNA)
where:
Base-Base interactions energy: -374.933
where: short stacking energy: -139.473
Base-Backbone interact. energy: -0.011
local terms energy: -140.796792
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -44.198
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -506.484934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.484934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.935521 (E_RNA)
where:
Base-Base interactions energy: -359.806
where: short stacking energy: -144.042
Base-Backbone interact. energy: -0.615
local terms energy: -146.515170
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -17.919
tors. eta vs tors. theta energy: -42.625
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -460.826070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.826070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.308365 (E_RNA)
where:
Base-Base interactions energy: -349.623
where: short stacking energy: -136.361
Base-Backbone interact. energy: -0.003
local terms energy: -111.682194
where:
bonds (distance) C4'-P energy: -22.195
bonds (distance) P-C4' energy: -12.408
flat angles C4'-P-C4' energy: -19.390
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -39.490
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -564.513145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.513145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.917792 (E_RNA)
where:
Base-Base interactions energy: -394.601
where: short stacking energy: -155.907
Base-Backbone interact. energy: -0.002
local terms energy: -170.320369
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -50.978
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -559.424744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.424744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.940834 (E_RNA)
where:
Base-Base interactions energy: -394.131
where: short stacking energy: -158.014
Base-Backbone interact. energy: -0.011
local terms energy: -166.439847
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -51.927
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -550.703356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.769106 (E_RNA)
where:
Base-Base interactions energy: -394.574
where: short stacking energy: -158.738
Base-Backbone interact. energy: -0.039
local terms energy: -156.156544
where:
bonds (distance) C4'-P energy: -30.386
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -542.478520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.478520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.671730 (E_RNA)
where:
Base-Base interactions energy: -389.713
where: short stacking energy: -150.539
Base-Backbone interact. energy: -0.000
local terms energy: -152.957936
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -48.517
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -545.381790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.537965 (E_RNA)
where:
Base-Base interactions energy: -391.809
where: short stacking energy: -151.779
Base-Backbone interact. energy: -0.002
local terms energy: -154.323591
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -526.805575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.805575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.864563 (E_RNA)
where:
Base-Base interactions energy: -386.162
where: short stacking energy: -149.548
Base-Backbone interact. energy: -0.047
local terms energy: -141.969057
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -44.458
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -522.217037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.217037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.458668 (E_RNA)
where:
Base-Base interactions energy: -390.994
where: short stacking energy: -155.895
Base-Backbone interact. energy: -0.636
local terms energy: -130.829208
where:
bonds (distance) C4'-P energy: -19.052
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -23.895
flat angles P-C4'-P energy: -19.162
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -512.062449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.062449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.605940 (E_RNA)
where:
Base-Base interactions energy: -365.758
where: short stacking energy: -145.523
Base-Backbone interact. energy: -0.041
local terms energy: -146.806988
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -42.308
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -494.623756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.837034 (E_RNA)
where:
Base-Base interactions energy: -365.284
where: short stacking energy: -144.012
Base-Backbone interact. energy: -0.010
local terms energy: -133.252237
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.709 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -473.578844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.578844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.121752 (E_RNA)
where:
Base-Base interactions energy: -351.500
where: short stacking energy: -141.028
Base-Backbone interact. energy: -0.059
local terms energy: -122.562281
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -45.029
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: 1, replica: 7
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -558.629044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.629044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.184505 (E_RNA)
where:
Base-Base interactions energy: -397.871
where: short stacking energy: -159.955
Base-Backbone interact. energy: -0.001
local terms energy: -161.536937
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -34.425
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -48.394
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -571.060718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.060718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.324617 (E_RNA)
where:
Base-Base interactions energy: -404.810
where: short stacking energy: -165.859
Base-Backbone interact. energy: -0.044
local terms energy: -166.471006
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -51.251
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: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -547.750056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.750056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.069809 (E_RNA)
where:
Base-Base interactions energy: -399.329
where: short stacking energy: -160.855
Base-Backbone interact. energy: -0.163
local terms energy: -148.578012
where:
bonds (distance) C4'-P energy: -27.359
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -47.633
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -535.836753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.836753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.095134 (E_RNA)
where:
Base-Base interactions energy: -386.546
where: short stacking energy: -155.418
Base-Backbone interact. energy: -0.029
local terms energy: -150.575155
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -48.363
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -533.385273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.385273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.547706 (E_RNA)
where:
Base-Base interactions energy: -376.104
where: short stacking energy: -148.348
Base-Backbone interact. energy: -0.004
local terms energy: -157.467178
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -49.580
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -526.921780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.921780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.721052 (E_RNA)
where:
Base-Base interactions energy: -368.987
where: short stacking energy: -142.231
Base-Backbone interact. energy: -0.026
local terms energy: -158.708584
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -29.030
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -50.447
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -521.163415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.163415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.396178 (E_RNA)
where:
Base-Base interactions energy: -368.465
where: short stacking energy: -141.530
Base-Backbone interact. energy: -0.273
local terms energy: -152.658104
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -45.628
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -496.669088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.669088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.270500 (E_RNA)
where:
Base-Base interactions energy: -374.166
where: short stacking energy: -144.559
Base-Backbone interact. energy: -0.013
local terms energy: -123.092151
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -45.458
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -488.824012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.824012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.957816 (E_RNA)
where:
Base-Base interactions energy: -355.495
where: short stacking energy: -135.677
Base-Backbone interact. energy: -0.088
local terms energy: -133.374404
where:
bonds (distance) C4'-P energy: -18.711
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -24.128
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -44.037
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: 10, replica: 9
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -485.742280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.742280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.204179 (E_RNA)
where:
Base-Base interactions energy: -353.559
where: short stacking energy: -136.855
Base-Backbone interact. energy: -0.894
local terms energy: -134.036952
where:
bonds (distance) C4'-P energy: -20.411
bonds (distance) P-C4' energy: -20.255
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -43.940
Dist. restrs. and SS energy: 2.462 (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: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -568.832033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.832033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.973065 (E_RNA)
where:
Base-Base interactions energy: -408.415
where: short stacking energy: -161.425
Base-Backbone interact. energy: -0.001
local terms energy: -160.556665
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -50.922
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: 10
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -553.088961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.361562 (E_RNA)
where:
Base-Base interactions energy: -391.844
where: short stacking energy: -156.851
Base-Backbone interact. energy: 1.150
local terms energy: -162.667041
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -51.054
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -557.652112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.652112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.902094 (E_RNA)
where:
Base-Base interactions energy: -397.533
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.010
local terms energy: -160.436119
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -541.457337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.457337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.636290 (E_RNA)
where:
Base-Base interactions energy: -395.066
where: short stacking energy: -155.034
Base-Backbone interact. energy: -0.186
local terms energy: -149.962637
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -535.935612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.935612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.102601 (E_RNA)
where:
Base-Base interactions energy: -383.968
where: short stacking energy: -154.446
Base-Backbone interact. energy: -0.293
local terms energy: -151.842199
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -48.961
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -522.983074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.983074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.318370 (E_RNA)
where:
Base-Base interactions energy: -381.023
where: short stacking energy: -142.044
Base-Backbone interact. energy: 0.086
local terms energy: -142.490112
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -511.038487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.349444 (E_RNA)
where:
Base-Base interactions energy: -371.821
where: short stacking energy: -146.929
Base-Backbone interact. energy: -0.146
local terms energy: -140.986145
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -44.700
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -507.227718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.227718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.018531 (E_RNA)
where:
Base-Base interactions energy: -380.947
where: short stacking energy: -151.862
Base-Backbone interact. energy: -0.290
local terms energy: -126.781271
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -13.978
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -46.858
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -484.790118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.442635 (E_RNA)
where:
Base-Base interactions energy: -342.794
where: short stacking energy: -134.760
Base-Backbone interact. energy: -0.391
local terms energy: -142.257323
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -43.009
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -486.847316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.847316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.058533 (E_RNA)
where:
Base-Base interactions energy: -354.049
where: short stacking energy: -137.609
Base-Backbone interact. energy: -0.158
local terms energy: -133.718215
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -18.708
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -569.944612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.944612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.050031 (E_RNA)
where:
Base-Base interactions energy: -403.199
where: short stacking energy: -160.548
Base-Backbone interact. energy: -0.003
local terms energy: -166.847936
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -50.253
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -568.047405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.047405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.241565 (E_RNA)
where:
Base-Base interactions energy: -399.336
where: short stacking energy: -159.774
Base-Backbone interact. energy: -0.003
local terms energy: -168.903328
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -50.949
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: 3, replica: 2
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -546.003069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.003069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.323059 (E_RNA)
where:
Base-Base interactions energy: -394.243
where: short stacking energy: -154.001
Base-Backbone interact. energy: -0.001
local terms energy: -152.078424
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -542.118084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.118084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.254810 (E_RNA)
where:
Base-Base interactions energy: -387.733
where: short stacking energy: -154.827
Base-Backbone interact. energy: -0.234
local terms energy: -155.520463
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -538.333916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.333916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.793617 (E_RNA)
where:
Base-Base interactions energy: -386.411
where: short stacking energy: -153.779
Base-Backbone interact. energy: 0.238
local terms energy: -155.169063
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -46.403
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -541.201203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.201203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.404153 (E_RNA)
where:
Base-Base interactions energy: -383.332
where: short stacking energy: -147.833
Base-Backbone interact. energy: -0.002
local terms energy: -158.069681
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -516.745249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.745249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.244945 (E_RNA)
where:
Base-Base interactions energy: -373.197
where: short stacking energy: -149.453
Base-Backbone interact. energy: -0.005
local terms energy: -144.042708
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -46.258
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: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -505.911523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.150361 (E_RNA)
where:
Base-Base interactions energy: -364.736
where: short stacking energy: -142.398
Base-Backbone interact. energy: -0.163
local terms energy: -141.252100
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -44.860
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -508.634891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.634891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.825991 (E_RNA)
where:
Base-Base interactions energy: -362.611
where: short stacking energy: -139.287
Base-Backbone interact. energy: -0.018
local terms energy: -146.197024
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -46.566
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: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -480.285705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.285705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.702290 (E_RNA)
where:
Base-Base interactions energy: -353.090
where: short stacking energy: -137.841
Base-Backbone interact. energy: -0.033
local terms energy: -127.579280
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -24.010
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: -46.586
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: 1, replica: 10
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -569.718713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.718713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.884487 (E_RNA)
where:
Base-Base interactions energy: -404.274
where: short stacking energy: -160.456
Base-Backbone interact. energy: -0.607
local terms energy: -165.003884
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -35.332
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -555.715513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.715513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.784104 (E_RNA)
where:
Base-Base interactions energy: -401.666
where: short stacking energy: -157.845
Base-Backbone interact. energy: -0.123
local terms energy: -153.994777
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -548.764800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.764800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.892490 (E_RNA)
where:
Base-Base interactions energy: -400.526
where: short stacking energy: -156.014
Base-Backbone interact. energy: -0.004
local terms energy: -148.362698
where:
bonds (distance) C4'-P energy: -25.831
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -49.223
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -547.454678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.454678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.610818 (E_RNA)
where:
Base-Base interactions energy: -390.165
where: short stacking energy: -152.319
Base-Backbone interact. energy: -0.002
local terms energy: -157.444140
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -48.350
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: 5, replica: 6
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -533.689662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.689662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.242336 (E_RNA)
where:
Base-Base interactions energy: -387.504
where: short stacking energy: -149.004
Base-Backbone interact. energy: -0.022
local terms energy: -146.716460
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -44.231
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: 8
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -525.292712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.292712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.536739 (E_RNA)
where:
Base-Base interactions energy: -380.268
where: short stacking energy: -148.711
Base-Backbone interact. energy: -0.047
local terms energy: -145.221460
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -22.818
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -43.622
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: 7, replica: 5
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -521.422858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.422858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.483701 (E_RNA)
where:
Base-Base interactions energy: -373.290
where: short stacking energy: -140.009
Base-Backbone interact. energy: -0.006
local terms energy: -148.968617
where:
bonds (distance) C4'-P energy: -18.874
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -27.487
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -515.393735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.393735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.860897 (E_RNA)
where:
Base-Base interactions energy: -370.119
where: short stacking energy: -146.482
Base-Backbone interact. energy: -0.009
local terms energy: -149.461620
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -24.140
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -47.873
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.729 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -471.822914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.822914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.706246 (E_RNA)
where:
Base-Base interactions energy: -334.431
where: short stacking energy: -124.524
Base-Backbone interact. energy: -0.271
local terms energy: -138.285083
where:
bonds (distance) C4'-P energy: -21.581
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -38.700
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -479.841765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.841765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.002521 (E_RNA)
where:
Base-Base interactions energy: -358.692
where: short stacking energy: -143.972
Base-Backbone interact. energy: -0.016
local terms energy: -121.643373
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -22.476
flat angles P-C4'-P energy: -17.497
tors. eta vs tors. theta energy: -40.128
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -554.521078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.125326 (E_RNA)
where:
Base-Base interactions energy: -400.908
where: short stacking energy: -159.647
Base-Backbone interact. energy: -0.003
local terms energy: -154.214685
where:
bonds (distance) C4'-P energy: -28.954
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -50.692
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: 2, replica: 2
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -559.826296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.826296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.456714 (E_RNA)
where:
Base-Base interactions energy: -393.179
where: short stacking energy: -159.937
Base-Backbone interact. energy: -0.289
local terms energy: -166.988348
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -28.113
tors. eta vs tors. theta energy: -50.462
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -557.791761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.208490 (E_RNA)
where:
Base-Base interactions energy: -394.398
where: short stacking energy: -156.232
Base-Backbone interact. energy: -0.008
local terms energy: -163.802172
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -49.448
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: 4, replica: 7
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -543.686021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.686021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.130923 (E_RNA)
where:
Base-Base interactions energy: -382.306
where: short stacking energy: -149.569
Base-Backbone interact. energy: -0.050
local terms energy: -161.775627
where:
bonds (distance) C4'-P energy: -29.278
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -20.394
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -521.230286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.230286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.492229 (E_RNA)
where:
Base-Base interactions energy: -370.992
where: short stacking energy: -141.374
Base-Backbone interact. energy: -0.049
local terms energy: -151.201369
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -528.553017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.728249 (E_RNA)
where:
Base-Base interactions energy: -381.171
where: short stacking energy: -151.599
Base-Backbone interact. energy: -0.011
local terms energy: -147.546967
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -48.845
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: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -521.574370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.574370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.115790 (E_RNA)
where:
Base-Base interactions energy: -372.975
where: short stacking energy: -147.413
Base-Backbone interact. energy: -0.000
local terms energy: -149.140553
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -25.955
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -45.946
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: 8, replica: 5
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -507.124121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.124121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.822339 (E_RNA)
where:
Base-Base interactions energy: -359.786
where: short stacking energy: -140.666
Base-Backbone interact. energy: -0.023
local terms energy: -148.013284
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -27.301
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -481.821449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.821449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.354163 (E_RNA)
where:
Base-Base interactions energy: -353.015
where: short stacking energy: -131.995
Base-Backbone interact. energy: -0.154
local terms energy: -129.185241
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -22.270
flat angles C4'-P-C4' energy: -24.950
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -40.968
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: 9
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -483.851965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.851965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.269841 (E_RNA)
where:
Base-Base interactions energy: -358.722
where: short stacking energy: -137.861
Base-Backbone interact. energy: 0.023
local terms energy: -125.571371
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -43.365
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: 10
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -559.605516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.605516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.992653 (E_RNA)
where:
Base-Base interactions energy: -395.854
where: short stacking energy: -151.317
Base-Backbone interact. energy: -0.004
local terms energy: -164.134415
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -50.139
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -555.008115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.008115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.363692 (E_RNA)
where:
Base-Base interactions energy: -396.653
where: short stacking energy: -161.078
Base-Backbone interact. energy: -0.281
local terms energy: -158.429476
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -46.743
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: 2
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -554.933666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.933666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.949866 (E_RNA)
where:
Base-Base interactions energy: -399.555
where: short stacking energy: -156.322
Base-Backbone interact. energy: -0.000
local terms energy: -155.394247
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -47.603
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: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -519.308213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.308213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.502881 (E_RNA)
where:
Base-Base interactions energy: -367.621
where: short stacking energy: -143.485
Base-Backbone interact. energy: -0.018
local terms energy: -151.863901
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -48.136
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: 7
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -541.127571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.127571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.363730 (E_RNA)
where:
Base-Base interactions energy: -387.761
where: short stacking energy: -152.299
Base-Backbone interact. energy: -0.161
local terms energy: -153.441730
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -521.069889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.069889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.503810 (E_RNA)
where:
Base-Base interactions energy: -377.746
where: short stacking energy: -143.536
Base-Backbone interact. energy: -0.001
local terms energy: -143.875781
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -44.310
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -528.130248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.130248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.343253 (E_RNA)
where:
Base-Base interactions energy: -378.303
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.289
local terms energy: -149.750697
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -46.224
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: 8, replica: 5
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -505.850628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.850628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.045484 (E_RNA)
where:
Base-Base interactions energy: -372.906
where: short stacking energy: -136.170
Base-Backbone interact. energy: -0.003
local terms energy: -133.136720
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -19.187
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -46.838
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -473.511236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.511236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.460961 (E_RNA)
where:
Base-Base interactions energy: -342.424
where: short stacking energy: -130.193
Base-Backbone interact. energy: -0.933
local terms energy: -134.104354
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -19.699
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -41.998
Dist. restrs. and SS energy: 3.950 (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: 183
Temperature: 1.350000
Total energy: -484.264988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.264988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.617309 (E_RNA)
where:
Base-Base interactions energy: -348.753
where: short stacking energy: -129.911
Base-Backbone interact. energy: -0.054
local terms energy: -135.810003
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -23.759
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -44.725
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: 1, replica: 1
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -566.483015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.483015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.676334 (E_RNA)
where:
Base-Base interactions energy: -407.063
where: short stacking energy: -154.606
Base-Backbone interact. energy: -0.001
local terms energy: -160.229352
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -48.973
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -553.953487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.953487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.306555 (E_RNA)
where:
Base-Base interactions energy: -399.521
where: short stacking energy: -159.930
Base-Backbone interact. energy: -0.043
local terms energy: -154.743209
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -51.027
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -545.663006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.663006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.048780 (E_RNA)
where:
Base-Base interactions energy: -391.988
where: short stacking energy: -153.208
Base-Backbone interact. energy: -0.004
local terms energy: -154.056607
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -47.603
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -546.098930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.098930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.507960 (E_RNA)
where:
Base-Base interactions energy: -383.112
where: short stacking energy: -150.813
Base-Backbone interact. energy: -0.006
local terms energy: -163.389893
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -29.979
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -50.844
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -535.483725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.483725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.953647 (E_RNA)
where:
Base-Base interactions energy: -384.891
where: short stacking energy: -151.941
Base-Backbone interact. energy: -0.011
local terms energy: -151.051448
where:
bonds (distance) C4'-P energy: -20.161
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -47.352
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -528.553317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.553317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.890296 (E_RNA)
where:
Base-Base interactions energy: -379.003
where: short stacking energy: -151.273
Base-Backbone interact. energy: -0.271
local terms energy: -149.641674
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -48.274
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -515.764791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.764791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.937669 (E_RNA)
where:
Base-Base interactions energy: -357.241
where: short stacking energy: -142.744
Base-Backbone interact. energy: -1.338
local terms energy: -157.359350
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -508.111583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.111583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.498010 (E_RNA)
where:
Base-Base interactions energy: -366.312
where: short stacking energy: -139.267
Base-Backbone interact. energy: -0.011
local terms energy: -142.174690
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -493.883625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.883625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.269506 (E_RNA)
where:
Base-Base interactions energy: -353.277
where: short stacking energy: -134.125
Base-Backbone interact. energy: -0.005
local terms energy: -140.987196
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -473.948943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.948943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.438698 (E_RNA)
where:
Base-Base interactions energy: -344.709
where: short stacking energy: -129.142
Base-Backbone interact. energy: -0.025
local terms energy: -130.161824
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -39.042
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -578.261276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.261276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.423288 (E_RNA)
where:
Base-Base interactions energy: -406.605
where: short stacking energy: -159.893
Base-Backbone interact. energy: -0.242
local terms energy: -171.575973
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -52.754
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: 2
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -544.885813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.885813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.921592 (E_RNA)
where:
Base-Base interactions energy: -391.240
where: short stacking energy: -156.629
Base-Backbone interact. energy: -0.003
local terms energy: -153.678636
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -45.566
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: 3, replica: 10
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -547.450022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.450022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.077653 (E_RNA)
where:
Base-Base interactions energy: -399.058
where: short stacking energy: -166.841
Base-Backbone interact. energy: -0.045
local terms energy: -148.974598
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -47.959
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: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -556.974213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.974213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.251798 (E_RNA)
where:
Base-Base interactions energy: -394.726
where: short stacking energy: -156.549
Base-Backbone interact. energy: -0.044
local terms energy: -162.482273
where:
bonds (distance) C4'-P energy: -26.515
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -48.441
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -544.306994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.306994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.972226 (E_RNA)
where:
Base-Base interactions energy: -392.799
where: short stacking energy: -153.721
Base-Backbone interact. energy: -0.007
local terms energy: -152.166122
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -24.818
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -526.293994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.293994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.642813 (E_RNA)
where:
Base-Base interactions energy: -383.858
where: short stacking energy: -151.055
Base-Backbone interact. energy: -0.004
local terms energy: -142.860184
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.349 (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: 7
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -518.331203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.331203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.892949 (E_RNA)
where:
Base-Base interactions energy: -379.576
where: short stacking energy: -146.641
Base-Backbone interact. energy: -0.001
local terms energy: -140.463204
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -488.462825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.462825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.665786 (E_RNA)
where:
Base-Base interactions energy: -356.947
where: short stacking energy: -130.807
Base-Backbone interact. energy: -0.268
local terms energy: -133.693755
where:
bonds (distance) C4'-P energy: -22.553
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -27.756
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -37.027
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -496.612663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.612663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.310227 (E_RNA)
where:
Base-Base interactions energy: -354.791
where: short stacking energy: -130.297
Base-Backbone interact. energy: -0.242
local terms energy: -142.277586
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -43.996
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: 10, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -480.169582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.710881 (E_RNA)
where:
Base-Base interactions energy: -357.002
where: short stacking energy: -133.726
Base-Backbone interact. energy: -0.601
local terms energy: -123.107877
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -18.828
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -41.552
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -565.250783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.250783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.490513 (E_RNA)
where:
Base-Base interactions energy: -403.925
where: short stacking energy: -164.003
Base-Backbone interact. energy: -0.003
local terms energy: -162.146617
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -36.739
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -51.040
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -556.306331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.567265 (E_RNA)
where:
Base-Base interactions energy: -401.907
where: short stacking energy: -159.358
Base-Backbone interact. energy: -0.002
local terms energy: -156.244942
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -51.606
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -555.111837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.111837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.323200 (E_RNA)
where:
Base-Base interactions energy: -400.249
where: short stacking energy: -160.708
Base-Backbone interact. energy: -0.004
local terms energy: -155.069896
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -31.089
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -46.050
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -538.744415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.744415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.939069 (E_RNA)
where:
Base-Base interactions energy: -384.382
where: short stacking energy: -146.725
Base-Backbone interact. energy: 0.695
local terms energy: -155.252038
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -45.438
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: 5
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -533.021022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.021022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.523069 (E_RNA)
where:
Base-Base interactions energy: -376.171
where: short stacking energy: -150.780
Base-Backbone interact. energy: -0.002
local terms energy: -157.350146
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -48.086
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: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -522.948419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.948419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.209570 (E_RNA)
where:
Base-Base interactions energy: -391.903
where: short stacking energy: -154.258
Base-Backbone interact. energy: -0.026
local terms energy: -131.280746
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -45.838
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: 7, replica: 7
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -518.523733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.523733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.756667 (E_RNA)
where:
Base-Base interactions energy: -374.141
where: short stacking energy: -145.706
Base-Backbone interact. energy: 1.694
local terms energy: -146.314402
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -495.842345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.485465 (E_RNA)
where:
Base-Base interactions energy: -362.660
where: short stacking energy: -140.638
Base-Backbone interact. energy: -0.046
local terms energy: -133.779658
where:
bonds (distance) C4'-P energy: -19.461
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -43.603
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -501.201642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.201642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.406017 (E_RNA)
where:
Base-Base interactions energy: -361.261
where: short stacking energy: -135.449
Base-Backbone interact. energy: -0.002
local terms energy: -140.143741
where:
bonds (distance) C4'-P energy: -25.224
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -42.612
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: 10, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -486.732631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.732631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.797502 (E_RNA)
where:
Base-Base interactions energy: -361.676
where: short stacking energy: -131.421
Base-Backbone interact. energy: -0.023
local terms energy: -125.098320
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -14.136
flat angles C4'-P-C4' energy: -27.438
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -559.919675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.919675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.154558 (E_RNA)
where:
Base-Base interactions energy: -401.525
where: short stacking energy: -163.767
Base-Backbone interact. energy: -0.009
local terms energy: -158.620795
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -48.674
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: 6
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -563.833395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.833395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.346375 (E_RNA)
where:
Base-Base interactions energy: -404.405
where: short stacking energy: -154.411
Base-Backbone interact. energy: -0.005
local terms energy: -159.937019
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -552.818903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.818903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.973228 (E_RNA)
where:
Base-Base interactions energy: -400.570
where: short stacking energy: -158.339
Base-Backbone interact. energy: -0.006
local terms energy: -152.396749
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -29.571
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -50.930
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -543.450453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.450453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.582708 (E_RNA)
where:
Base-Base interactions energy: -386.898
where: short stacking energy: -155.788
Base-Backbone interact. energy: -0.006
local terms energy: -157.011545
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -532.629892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.629892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.983928 (E_RNA)
where:
Base-Base interactions energy: -385.706
where: short stacking energy: -148.957
Base-Backbone interact. energy: -0.030
local terms energy: -147.248159
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -45.177
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: 7
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -522.129201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.129201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.641208 (E_RNA)
where:
Base-Base interactions energy: -379.806
where: short stacking energy: -147.335
Base-Backbone interact. energy: -0.011
local terms energy: -143.355160
where:
bonds (distance) C4'-P energy: -14.633
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -520.178604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.178604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.719299 (E_RNA)
where:
Base-Base interactions energy: -372.374
where: short stacking energy: -144.690
Base-Backbone interact. energy: -0.001
local terms energy: -148.344174
where:
bonds (distance) C4'-P energy: -27.462
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -28.496
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -46.079
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: 8, replica: 8
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -507.649260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.649260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.870705 (E_RNA)
where:
Base-Base interactions energy: -368.017
where: short stacking energy: -139.813
Base-Backbone interact. energy: -0.637
local terms energy: -139.216561
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -43.505
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -497.840873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.840873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.913184 (E_RNA)
where:
Base-Base interactions energy: -364.312
where: short stacking energy: -142.319
Base-Backbone interact. energy: -0.010
local terms energy: -133.591402
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -42.466
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: 10, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -483.367514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.772062 (E_RNA)
where:
Base-Base interactions energy: -348.527
where: short stacking energy: -135.883
Base-Backbone interact. energy: -0.023
local terms energy: -135.221702
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -40.088
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: 1, replica: 2
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -565.800481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.800481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.922642 (E_RNA)
where:
Base-Base interactions energy: -408.670
where: short stacking energy: -163.909
Base-Backbone interact. energy: -0.011
local terms energy: -157.241057
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -47.426
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: 6
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -557.338716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.338716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.829673 (E_RNA)
where:
Base-Base interactions energy: -396.573
where: short stacking energy: -157.060
Base-Backbone interact. energy: -0.211
local terms energy: -161.045913
where:
bonds (distance) C4'-P energy: -23.115
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -50.405
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -550.751794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.156278 (E_RNA)
where:
Base-Base interactions energy: -399.513
where: short stacking energy: -150.579
Base-Backbone interact. energy: 1.778
local terms energy: -153.421763
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -22.667
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -540.477863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.477863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.785165 (E_RNA)
where:
Base-Base interactions energy: -388.254
where: short stacking energy: -155.039
Base-Backbone interact. energy: -0.007
local terms energy: -153.061150
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -523.288689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.807273 (E_RNA)
where:
Base-Base interactions energy: -377.053
where: short stacking energy: -148.232
Base-Backbone interact. energy: -0.001
local terms energy: -147.891010
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -531.475669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.475669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.585861 (E_RNA)
where:
Base-Base interactions energy: -385.284
where: short stacking energy: -150.539
Base-Backbone interact. energy: -0.010
local terms energy: -146.291836
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -45.911
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -500.194275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.194275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.485530 (E_RNA)
where:
Base-Base interactions energy: -357.563
where: short stacking energy: -135.958
Base-Backbone interact. energy: -0.021
local terms energy: -142.901539
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -41.457
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -517.435627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.435627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.722104 (E_RNA)
where:
Base-Base interactions energy: -370.889
where: short stacking energy: -142.123
Base-Backbone interact. energy: -0.752
local terms energy: -146.080862
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -24.584
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -506.405313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.405313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.537786 (E_RNA)
where:
Base-Base interactions energy: -377.113
where: short stacking energy: -142.554
Base-Backbone interact. energy: -0.002
local terms energy: -129.585543
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -20.610
flat angles C4'-P-C4' energy: -22.868
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -43.309
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -491.483482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.483482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.884523 (E_RNA)
where:
Base-Base interactions energy: -352.016
where: short stacking energy: -137.435
Base-Backbone interact. energy: -0.010
local terms energy: -139.858069
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -44.677
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -559.831877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.831877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.201717 (E_RNA)
where:
Base-Base interactions energy: -400.898
where: short stacking energy: -157.979
Base-Backbone interact. energy: -0.012
local terms energy: -159.291589
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -51.809
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -557.277978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.277978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.493227 (E_RNA)
where:
Base-Base interactions energy: -388.748
where: short stacking energy: -157.448
Base-Backbone interact. energy: -0.014
local terms energy: -168.731640
where:
bonds (distance) C4'-P energy: -31.845
bonds (distance) P-C4' energy: -31.279
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -26.010
tors. eta vs tors. theta energy: -50.242
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -561.121382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.121382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.262741 (E_RNA)
where:
Base-Base interactions energy: -389.353
where: short stacking energy: -158.032
Base-Backbone interact. energy: -0.004
local terms energy: -173.994527
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -28.789
tors. eta vs tors. theta energy: -50.526
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -535.516550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.516550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.887871 (E_RNA)
where:
Base-Base interactions energy: -377.946
where: short stacking energy: -147.131
Base-Backbone interact. energy: -0.002
local terms energy: -157.939954
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -46.996
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: 5, replica: 7
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -530.246435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.246435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.623922 (E_RNA)
where:
Base-Base interactions energy: -378.433
where: short stacking energy: -145.809
Base-Backbone interact. energy: -0.101
local terms energy: -152.571024
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -515.353785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.353785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.458667 (E_RNA)
where:
Base-Base interactions energy: -374.762
where: short stacking energy: -143.559
Base-Backbone interact. energy: -0.012
local terms energy: -140.684948
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -44.615
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: 7, replica: 10
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -509.038371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.038371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.175139 (E_RNA)
where:
Base-Base interactions energy: -364.961
where: short stacking energy: -144.446
Base-Backbone interact. energy: -0.070
local terms energy: -144.143769
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -22.221
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -42.656
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: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -485.330128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.330128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.979073 (E_RNA)
where:
Base-Base interactions energy: -362.116
where: short stacking energy: -140.880
Base-Backbone interact. energy: -0.215
local terms energy: -123.648157
where:
bonds (distance) C4'-P energy: -20.619
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -40.214
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: 9, replica: 4
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -504.343602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.343602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.808013 (E_RNA)
where:
Base-Base interactions energy: -367.624
where: short stacking energy: -141.914
Base-Backbone interact. energy: -0.089
local terms energy: -137.454110
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -43.130
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -493.606677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.758227 (E_RNA)
where:
Base-Base interactions energy: -361.399
where: short stacking energy: -136.734
Base-Backbone interact. energy: -0.248
local terms energy: -132.110488
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -23.207
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -40.135
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -564.808722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.808722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.065755 (E_RNA)
where:
Base-Base interactions energy: -403.336
where: short stacking energy: -157.151
Base-Backbone interact. energy: -0.141
local terms energy: -161.588353
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -47.817
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: 2
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -557.853410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.853410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.942797 (E_RNA)
where:
Base-Base interactions energy: -407.971
where: short stacking energy: -154.206
Base-Backbone interact. energy: -0.012
local terms energy: -149.958853
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -23.353
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -47.309
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: 5
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -549.720548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.720548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.841374 (E_RNA)
where:
Base-Base interactions energy: -391.524
where: short stacking energy: -156.565
Base-Backbone interact. energy: -0.028
local terms energy: -158.289173
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -543.645174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.645174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.965843 (E_RNA)
where:
Base-Base interactions energy: -386.784
where: short stacking energy: -158.138
Base-Backbone interact. energy: -0.282
local terms energy: -156.900363
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -530.735757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.735757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.243732 (E_RNA)
where:
Base-Base interactions energy: -379.547
where: short stacking energy: -149.215
Base-Backbone interact. energy: -0.002
local terms energy: -151.923679
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -505.608574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.608574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.132979 (E_RNA)
where:
Base-Base interactions energy: -370.342
where: short stacking energy: -138.934
Base-Backbone interact. energy: -0.318
local terms energy: -135.473517
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -28.573
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -45.251
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: 10
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -534.901974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.901974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.021025 (E_RNA)
where:
Base-Base interactions energy: -384.346
where: short stacking energy: -155.740
Base-Backbone interact. energy: -0.508
local terms energy: -150.167708
where:
bonds (distance) C4'-P energy: -22.291
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -49.128
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: 8, replica: 3
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -488.981552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.981552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.435362 (E_RNA)
where:
Base-Base interactions energy: -355.848
where: short stacking energy: -137.738
Base-Backbone interact. energy: -0.013
local terms energy: -133.573686
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -43.437
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -504.217368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.523424 (E_RNA)
where:
Base-Base interactions energy: -357.857
where: short stacking energy: -134.580
Base-Backbone interact. energy: -0.074
local terms energy: -146.758493
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -46.652
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -507.752856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.752856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.239409 (E_RNA)
where:
Base-Base interactions energy: -368.826
where: short stacking energy: -134.873
Base-Backbone interact. energy: -0.033
local terms energy: -139.379806
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -25.056
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -44.917
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: 1, replica: 6
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -570.792936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.792936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.932077 (E_RNA)
where:
Base-Base interactions energy: -403.543
where: short stacking energy: -162.240
Base-Backbone interact. energy: -0.003
local terms energy: -167.386342
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -549.673639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.673639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.760677 (E_RNA)
where:
Base-Base interactions energy: -391.268
where: short stacking energy: -146.863
Base-Backbone interact. energy: -0.003
local terms energy: -158.489037
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -546.943310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.943310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.596905 (E_RNA)
where:
Base-Base interactions energy: -388.114
where: short stacking energy: -155.344
Base-Backbone interact. energy: -0.589
local terms energy: -159.848626
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -30.187
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -544.742085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.742085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.330761 (E_RNA)
where:
Base-Base interactions energy: -392.279
where: short stacking energy: -154.093
Base-Backbone interact. energy: -0.559
local terms energy: -152.493078
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -21.964
tors. eta vs tors. theta energy: -47.353
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: 5, replica: 1
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -522.842649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.071672 (E_RNA)
where:
Base-Base interactions energy: -372.618
where: short stacking energy: -150.819
Base-Backbone interact. energy: -0.013
local terms energy: -152.307125
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -529.804013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.804013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.073419 (E_RNA)
where:
Base-Base interactions energy: -383.634
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.001
local terms energy: -146.904546
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -504.117218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.117218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.674100 (E_RNA)
where:
Base-Base interactions energy: -362.187
where: short stacking energy: -142.712
Base-Backbone interact. energy: -0.008
local terms energy: -142.478372
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -42.228
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: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -485.401447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.425594 (E_RNA)
where:
Base-Base interactions energy: -349.543
where: short stacking energy: -139.220
Base-Backbone interact. energy: -0.233
local terms energy: -136.649621
where:
bonds (distance) C4'-P energy: -18.617
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -46.041
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: 9
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -511.348677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.348677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.954127 (E_RNA)
where:
Base-Base interactions energy: -380.719
where: short stacking energy: -141.211
Base-Backbone interact. energy: -0.003
local terms energy: -131.231628
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -17.190
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -495.357105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.018002 (E_RNA)
where:
Base-Base interactions energy: -351.606
where: short stacking energy: -143.349
Base-Backbone interact. energy: -0.004
local terms energy: -144.408194
where:
bonds (distance) C4'-P energy: -19.901
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -44.229
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: 1, replica: 6
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -565.112541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.284654 (E_RNA)
where:
Base-Base interactions energy: -399.917
where: short stacking energy: -162.316
Base-Backbone interact. energy: -0.280
local terms energy: -165.087885
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -51.288
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -556.896984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.131960 (E_RNA)
where:
Base-Base interactions energy: -393.269
where: short stacking energy: -150.810
Base-Backbone interact. energy: -0.001
local terms energy: -163.862399
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -48.419
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: 192
Temperature: 1.000000
Total energy: -545.823556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.823556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.677355 (E_RNA)
where:
Base-Base interactions energy: -391.781
where: short stacking energy: -150.671
Base-Backbone interact. energy: -0.246
local terms energy: -154.650041
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -47.179
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: 4, replica: 2
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -529.311145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.311145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.476978 (E_RNA)
where:
Base-Base interactions energy: -380.266
where: short stacking energy: -143.860
Base-Backbone interact. energy: -0.094
local terms energy: -149.117223
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -45.855
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: 5, replica: 1
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -530.454632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.454632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.665110 (E_RNA)
where:
Base-Base interactions energy: -379.418
where: short stacking energy: -145.054
Base-Backbone interact. energy: -0.510
local terms energy: -150.737467
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -20.948
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -48.991
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -530.653760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.653760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.076920 (E_RNA)
where:
Base-Base interactions energy: -384.448
where: short stacking energy: -149.722
Base-Backbone interact. energy: 0.743
local terms energy: -147.371477
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -49.556
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: 8
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -507.975679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.975679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.096019 (E_RNA)
where:
Base-Base interactions energy: -370.209
where: short stacking energy: -146.388
Base-Backbone interact. energy: -0.883
local terms energy: -138.003891
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -506.039082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.039082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.627236 (E_RNA)
where:
Base-Base interactions energy: -357.406
where: short stacking energy: -139.889
Base-Backbone interact. energy: -0.599
local terms energy: -148.621607
where:
bonds (distance) C4'-P energy: -32.228
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -42.480
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -488.337345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.337345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.341862 (E_RNA)
where:
Base-Base interactions energy: -352.210
where: short stacking energy: -136.574
Base-Backbone interact. energy: -0.332
local terms energy: -137.574988
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -499.063684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.595446 (E_RNA)
where:
Base-Base interactions energy: -358.522
where: short stacking energy: -143.026
Base-Backbone interact. energy: -0.232
local terms energy: -141.228357
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -43.746
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -571.461160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.461160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.621077 (E_RNA)
where:
Base-Base interactions energy: -408.265
where: short stacking energy: -153.926
Base-Backbone interact. energy: -0.003
local terms energy: -163.353967
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -36.712
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -51.304
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: 193
Temperature: 0.950000
Total energy: -556.928045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.928045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.018559 (E_RNA)
where:
Base-Base interactions energy: -397.121
where: short stacking energy: -152.022
Base-Backbone interact. energy: -0.133
local terms energy: -159.764368
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -37.124
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -48.699
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: 7
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -554.821409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.821409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.942548 (E_RNA)
where:
Base-Base interactions energy: -399.532
where: short stacking energy: -153.849
Base-Backbone interact. energy: -0.014
local terms energy: -155.395768
where:
bonds (distance) C4'-P energy: -22.401
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -27.956
tors. eta vs tors. theta energy: -51.045
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -531.724773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.724773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.228759 (E_RNA)
where:
Base-Base interactions energy: -385.187
where: short stacking energy: -152.214
Base-Backbone interact. energy: 1.190
local terms energy: -148.231121
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -21.152
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -538.520270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.520270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.620069 (E_RNA)
where:
Base-Base interactions energy: -386.953
where: short stacking energy: -151.302
Base-Backbone interact. energy: 0.493
local terms energy: -152.159562
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -48.056
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: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -520.828892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.828892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.577003 (E_RNA)
where:
Base-Base interactions energy: -379.888
where: short stacking energy: -153.009
Base-Backbone interact. energy: 0.198
local terms energy: -141.887589
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -44.616
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: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -528.139921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.139921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.734030 (E_RNA)
where:
Base-Base interactions energy: -382.134
where: short stacking energy: -154.668
Base-Backbone interact. energy: -0.100
local terms energy: -146.499860
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -22.714
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -49.142
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: 4
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -509.132916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.132916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.700771 (E_RNA)
where:
Base-Base interactions energy: -376.279
where: short stacking energy: -141.606
Base-Backbone interact. energy: -0.028
local terms energy: -134.335609
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -500.736907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.736907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.421730 (E_RNA)
where:
Base-Base interactions energy: -368.682
where: short stacking energy: -144.459
Base-Backbone interact. energy: -0.006
local terms energy: -132.937661
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -16.550
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -495.772118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.772118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.096323 (E_RNA)
where:
Base-Base interactions energy: -358.853
where: short stacking energy: -133.091
Base-Backbone interact. energy: 1.982
local terms energy: -140.224771
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -26.026
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -42.436
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: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -562.560956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.560956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.708316 (E_RNA)
where:
Base-Base interactions energy: -394.443
where: short stacking energy: -159.055
Base-Backbone interact. energy: -0.000
local terms energy: -168.265355
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -49.780
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: 6
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -560.186890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.186890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.374832 (E_RNA)
where:
Base-Base interactions energy: -399.035
where: short stacking energy: -158.449
Base-Backbone interact. energy: -0.172
local terms energy: -161.168357
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -48.940
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -538.663031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.663031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.747822 (E_RNA)
where:
Base-Base interactions energy: -384.829
where: short stacking energy: -146.853
Base-Backbone interact. energy: -0.014
local terms energy: -153.905021
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -43.334
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: 7
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -542.442001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.442001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.563459 (E_RNA)
where:
Base-Base interactions energy: -394.007
where: short stacking energy: -159.789
Base-Backbone interact. energy: -0.001
local terms energy: -150.777272
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -526.568121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.568121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.752622 (E_RNA)
where:
Base-Base interactions energy: -374.041
where: short stacking energy: -143.065
Base-Backbone interact. energy: -0.218
local terms energy: -152.493241
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -46.990
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: 6, replica: 1
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -530.057891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.057891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.429437 (E_RNA)
where:
Base-Base interactions energy: -379.884
where: short stacking energy: -147.592
Base-Backbone interact. energy: -0.157
local terms energy: -150.719120
where:
bonds (distance) C4'-P energy: -20.640
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -44.373
Dist. restrs. and SS energy: 0.372 (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: 194
Temperature: 1.200000
Total energy: -514.412577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.412577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.621565 (E_RNA)
where:
Base-Base interactions energy: -366.604
where: short stacking energy: -143.262
Base-Backbone interact. energy: -0.006
local terms energy: -149.022414
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -18.786
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -518.061299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.061299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.424378 (E_RNA)
where:
Base-Base interactions energy: -376.590
where: short stacking energy: -151.643
Base-Backbone interact. energy: -0.078
local terms energy: -141.906997
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.363 (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: 3
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -501.613396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.613396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.954918 (E_RNA)
where:
Base-Base interactions energy: -370.837
where: short stacking energy: -141.626
Base-Backbone interact. energy: 1.777
local terms energy: -132.895027
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -486.138406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.138406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.536568 (E_RNA)
where:
Base-Base interactions energy: -359.840
where: short stacking energy: -137.565
Base-Backbone interact. energy: -0.004
local terms energy: -126.729356
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -20.322
flat angles C4'-P-C4' energy: -22.896
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -41.072
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -566.595035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.793954 (E_RNA)
where:
Base-Base interactions energy: -399.379
where: short stacking energy: -159.255
Base-Backbone interact. energy: -0.002
local terms energy: -167.412438
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -28.576
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -50.743
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: 2
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -558.114248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.114248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.449720 (E_RNA)
where:
Base-Base interactions energy: -398.293
where: short stacking energy: -157.376
Base-Backbone interact. energy: -0.002
local terms energy: -160.154753
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -47.772
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: 6
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -554.033091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.242789 (E_RNA)
where:
Base-Base interactions energy: -400.425
where: short stacking energy: -156.540
Base-Backbone interact. energy: -0.002
local terms energy: -153.815419
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -49.100
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: 7
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -538.727595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.727595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.875829 (E_RNA)
where:
Base-Base interactions energy: -380.562
where: short stacking energy: -147.801
Base-Backbone interact. energy: -0.004
local terms energy: -158.863775
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -528.247911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.247911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.729641 (E_RNA)
where:
Base-Base interactions energy: -382.888
where: short stacking energy: -146.388
Base-Backbone interact. energy: -0.032
local terms energy: -145.809734
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -516.966318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.966318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.026434 (E_RNA)
where:
Base-Base interactions energy: -378.951
where: short stacking energy: -154.143
Base-Backbone interact. energy: -0.256
local terms energy: -138.645707
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.060 (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: 1
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -520.347132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.347132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.474431 (E_RNA)
where:
Base-Base interactions energy: -370.655
where: short stacking energy: -142.764
Base-Backbone interact. energy: -1.192
local terms energy: -148.959603
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -507.604536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.604536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.427170 (E_RNA)
where:
Base-Base interactions energy: -373.204
where: short stacking energy: -146.952
Base-Backbone interact. energy: -0.002
local terms energy: -135.221170
where:
bonds (distance) C4'-P energy: -17.739
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -504.838540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.838540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.966475 (E_RNA)
where:
Base-Base interactions energy: -368.466
where: short stacking energy: -143.587
Base-Backbone interact. energy: -0.003
local terms energy: -136.497844
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -19.036
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -44.768
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -492.122107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.122107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.498797 (E_RNA)
where:
Base-Base interactions energy: -359.291
where: short stacking energy: -146.339
Base-Backbone interact. energy: 3.485
local terms energy: -136.844602
where:
bonds (distance) C4'-P energy: -9.714
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -45.943
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -560.377834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.377834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.636236 (E_RNA)
where:
Base-Base interactions energy: -404.090
where: short stacking energy: -157.713
Base-Backbone interact. energy: -0.000
local terms energy: -157.573518
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -554.066065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.066065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.380221 (E_RNA)
where:
Base-Base interactions energy: -388.940
where: short stacking energy: -153.066
Base-Backbone interact. energy: -0.211
local terms energy: -165.229733
where:
bonds (distance) C4'-P energy: -32.531
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -46.873
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: 6
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -548.631692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.631692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.091014 (E_RNA)
where:
Base-Base interactions energy: -390.956
where: short stacking energy: -153.307
Base-Backbone interact. energy: -0.243
local terms energy: -157.892190
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -46.915
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: 4, replica: 7
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -542.079241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.754596 (E_RNA)
where:
Base-Base interactions energy: -391.443
where: short stacking energy: -156.187
Base-Backbone interact. energy: -0.093
local terms energy: -152.660436
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -535.677467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.911979 (E_RNA)
where:
Base-Base interactions energy: -386.196
where: short stacking energy: -149.407
Base-Backbone interact. energy: -0.046
local terms energy: -149.669752
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -24.500
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -49.299
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: 8
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -523.150890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.150890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.869646 (E_RNA)
where:
Base-Base interactions energy: -378.639
where: short stacking energy: -151.135
Base-Backbone interact. energy: -0.001
local terms energy: -145.229420
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -47.221
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: 7, replica: 1
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -522.658488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.658488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.934005 (E_RNA)
where:
Base-Base interactions energy: -378.268
where: short stacking energy: -137.260
Base-Backbone interact. energy: -0.009
local terms energy: -144.656741
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -46.578
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: 4
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -504.729047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.729047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.412434 (E_RNA)
where:
Base-Base interactions energy: -369.523
where: short stacking energy: -145.835
Base-Backbone interact. energy: -0.006
local terms energy: -135.882686
where:
bonds (distance) C4'-P energy: -20.664
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -28.880
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -48.072
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -507.049995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.049995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.206694 (E_RNA)
where:
Base-Base interactions energy: -361.630
where: short stacking energy: -142.984
Base-Backbone interact. energy: -0.047
local terms energy: -146.776891
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -508.485209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.485209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.778401 (E_RNA)
where:
Base-Base interactions energy: -364.782
where: short stacking energy: -140.343
Base-Backbone interact. energy: -0.231
local terms energy: -143.765343
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -46.476
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: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -564.509706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.509706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.756523 (E_RNA)
where:
Base-Base interactions energy: -403.475
where: short stacking energy: -163.006
Base-Backbone interact. energy: -0.023
local terms energy: -161.257913
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -50.065
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: 6
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -552.669797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.669797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.840365 (E_RNA)
where:
Base-Base interactions energy: -392.079
where: short stacking energy: -157.972
Base-Backbone interact. energy: 0.335
local terms energy: -161.096248
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -48.392
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -553.409974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.409974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.694653 (E_RNA)
where:
Base-Base interactions energy: -395.974
where: short stacking energy: -150.636
Base-Backbone interact. energy: -0.038
local terms energy: -157.682194
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -50.192
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: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -542.222572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.485991 (E_RNA)
where:
Base-Base interactions energy: -384.376
where: short stacking energy: -154.718
Base-Backbone interact. energy: -0.012
local terms energy: -158.328006
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -534.110453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.110453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.298505 (E_RNA)
where:
Base-Base interactions energy: -375.850
where: short stacking energy: -148.207
Base-Backbone interact. energy: 0.025
local terms energy: -158.473888
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -32.456
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -26.122
tors. eta vs tors. theta energy: -47.536
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: 8
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -545.076899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.413710 (E_RNA)
where:
Base-Base interactions energy: -382.134
where: short stacking energy: -151.098
Base-Backbone interact. energy: -1.113
local terms energy: -162.166714
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -526.972826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.972826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.630354 (E_RNA)
where:
Base-Base interactions energy: -383.523
where: short stacking energy: -146.060
Base-Backbone interact. energy: -0.036
local terms energy: -145.050305
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -47.283
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -508.211116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.211116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.321977 (E_RNA)
where:
Base-Base interactions energy: -367.462
where: short stacking energy: -141.932
Base-Backbone interact. energy: -0.006
local terms energy: -140.854361
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -506.251662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.457421 (E_RNA)
where:
Base-Base interactions energy: -367.565
where: short stacking energy: -144.202
Base-Backbone interact. energy: -0.097
local terms energy: -138.794786
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -22.957
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -499.150070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.150070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.349074 (E_RNA)
where:
Base-Base interactions energy: -371.541
where: short stacking energy: -138.775
Base-Backbone interact. energy: -0.048
local terms energy: -127.760103
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -25.983
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -44.340
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: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -558.079097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.079097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.377502 (E_RNA)
where:
Base-Base interactions energy: -394.096
where: short stacking energy: -156.533
Base-Backbone interact. energy: -0.167
local terms energy: -164.114772
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -47.700
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: 5
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -558.572528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.572528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.726531 (E_RNA)
where:
Base-Base interactions energy: -401.047
where: short stacking energy: -157.651
Base-Backbone interact. energy: -0.003
local terms energy: -157.675925
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -549.063593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.063593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.306720 (E_RNA)
where:
Base-Base interactions energy: -389.000
where: short stacking energy: -151.749
Base-Backbone interact. energy: -0.007
local terms energy: -160.300209
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -36.663
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -547.049325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.049325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.453921 (E_RNA)
where:
Base-Base interactions energy: -396.308
where: short stacking energy: -159.927
Base-Backbone interact. energy: -0.001
local terms energy: -151.145264
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -47.136
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: 8
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -538.492912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.492912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.774649 (E_RNA)
where:
Base-Base interactions energy: -388.279
where: short stacking energy: -160.486
Base-Backbone interact. energy: -0.033
local terms energy: -150.461901
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -48.068
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -514.801286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.245175 (E_RNA)
where:
Base-Base interactions energy: -373.686
where: short stacking energy: -147.462
Base-Backbone interact. energy: -0.006
local terms energy: -142.545569
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -17.997
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -511.625945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.625945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.639220 (E_RNA)
where:
Base-Base interactions energy: -374.338
where: short stacking energy: -144.459
Base-Backbone interact. energy: -0.305
local terms energy: -136.996326
where:
bonds (distance) C4'-P energy: -17.226
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -44.166
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: 8, replica: 9
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -509.786169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.786169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.256606 (E_RNA)
where:
Base-Base interactions energy: -373.660
where: short stacking energy: -143.590
Base-Backbone interact. energy: -0.076
local terms energy: -136.519823
where:
bonds (distance) C4'-P energy: -13.947
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -49.372
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -494.404117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.404117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.974978 (E_RNA)
where:
Base-Base interactions energy: -348.798
where: short stacking energy: -130.699
Base-Backbone interact. energy: -0.063
local terms energy: -146.114729
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -39.788
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -489.194909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.194909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.527141 (E_RNA)
where:
Base-Base interactions energy: -348.069
where: short stacking energy: -134.230
Base-Backbone interact. energy: -0.248
local terms energy: -142.210273
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -24.709
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -564.441567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.441567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.511986 (E_RNA)
where:
Base-Base interactions energy: -402.626
where: short stacking energy: -162.495
Base-Backbone interact. energy: -0.010
local terms energy: -161.876094
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -28.148
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -50.772
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: 5
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -552.001767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.001767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.430783 (E_RNA)
where:
Base-Base interactions energy: -397.046
where: short stacking energy: -158.822
Base-Backbone interact. energy: -0.675
local terms energy: -154.710121
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -48.932
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: 3, replica: 2
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -547.118345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.118345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.272958 (E_RNA)
where:
Base-Base interactions energy: -394.868
where: short stacking energy: -148.653
Base-Backbone interact. energy: -0.003
local terms energy: -152.401565
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -47.317
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: 8
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -538.190250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.190250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.441143 (E_RNA)
where:
Base-Base interactions energy: -383.015
where: short stacking energy: -152.438
Base-Backbone interact. energy: 0.948
local terms energy: -156.373774
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -537.438091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.438091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.695153 (E_RNA)
where:
Base-Base interactions energy: -390.629
where: short stacking energy: -149.658
Base-Backbone interact. energy: -0.003
local terms energy: -147.062331
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -23.638
tors. eta vs tors. theta energy: -49.000
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: 1
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -512.167123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.167123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.329686 (E_RNA)
where:
Base-Base interactions energy: -370.712
where: short stacking energy: -142.865
Base-Backbone interact. energy: -0.009
local terms energy: -141.608784
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -43.990
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: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -511.067190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.173683 (E_RNA)
where:
Base-Base interactions energy: -369.191
where: short stacking energy: -147.339
Base-Backbone interact. energy: -0.003
local terms energy: -144.929677
where:
bonds (distance) C4'-P energy: -17.448
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -46.560
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -518.899620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.899620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.055984 (E_RNA)
where:
Base-Base interactions energy: -370.904
where: short stacking energy: -141.777
Base-Backbone interact. energy: -0.024
local terms energy: -148.128131
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -20.640
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -46.247
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: 9, replica: 9
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -498.466968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.466968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.194205 (E_RNA)
where:
Base-Base interactions energy: -370.530
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.003
local terms energy: -128.660645
where:
bonds (distance) C4'-P energy: -19.420
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -26.258
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -43.041
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -485.258035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.258035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.523596 (E_RNA)
where:
Base-Base interactions energy: -352.948
where: short stacking energy: -132.373
Base-Backbone interact. energy: -0.111
local terms energy: -132.464407
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -42.668
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -561.637004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.637004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.824096 (E_RNA)
where:
Base-Base interactions energy: -409.818
where: short stacking energy: -161.195
Base-Backbone interact. energy: -0.018
local terms energy: -151.987978
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -49.484
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: 5
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -553.012128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.012128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.285509 (E_RNA)
where:
Base-Base interactions energy: -396.680
where: short stacking energy: -158.270
Base-Backbone interact. energy: -0.027
local terms energy: -156.605728
where:
bonds (distance) C4'-P energy: -31.931
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -49.050
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -546.980427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.121426 (E_RNA)
where:
Base-Base interactions energy: -384.596
where: short stacking energy: -150.322
Base-Backbone interact. energy: -0.013
local terms energy: -162.512821
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -48.540
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -540.277881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.728954 (E_RNA)
where:
Base-Base interactions energy: -388.802
where: short stacking energy: -149.825
Base-Backbone interact. energy: -0.000
local terms energy: -151.926941
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -45.531
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: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -535.528880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.528880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.356096 (E_RNA)
where:
Base-Base interactions energy: -389.180
where: short stacking energy: -153.968
Base-Backbone interact. energy: -0.158
local terms energy: -147.022210
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -47.846
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -529.861645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.861645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.057084 (E_RNA)
where:
Base-Base interactions energy: -385.550
where: short stacking energy: -149.150
Base-Backbone interact. energy: -0.010
local terms energy: -144.497884
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -517.468110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.468110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.528694 (E_RNA)
where:
Base-Base interactions energy: -379.132
where: short stacking energy: -144.333
Base-Backbone interact. energy: 0.031
local terms energy: -138.428151
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -45.100
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -518.538230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.538230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.670743 (E_RNA)
where:
Base-Base interactions energy: -390.493
where: short stacking energy: -155.527
Base-Backbone interact. energy: -0.612
local terms energy: -127.761323
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -17.285
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -493.978932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.978932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.299183 (E_RNA)
where:
Base-Base interactions energy: -356.721
where: short stacking energy: -137.149
Base-Backbone interact. energy: -0.008
local terms energy: -137.569318
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -44.133
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: 10, replica: 9
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -484.280262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.280262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.929843 (E_RNA)
where:
Base-Base interactions energy: -354.800
where: short stacking energy: -126.877
Base-Backbone interact. energy: -0.003
local terms energy: -130.126547
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -14.646
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -42.136
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: 1, replica: 6
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -561.087237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.087237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.271139 (E_RNA)
where:
Base-Base interactions energy: -400.647
where: short stacking energy: -162.180
Base-Backbone interact. energy: 0.461
local terms energy: -161.084298
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -47.047
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: 8
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -559.414058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.414058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.615044 (E_RNA)
where:
Base-Base interactions energy: -396.954
where: short stacking energy: -155.277
Base-Backbone interact. energy: -0.075
local terms energy: -162.585783
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -555.872061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.872061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.228303 (E_RNA)
where:
Base-Base interactions energy: -396.370
where: short stacking energy: -156.219
Base-Backbone interact. energy: -0.012
local terms energy: -159.846125
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -48.988
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -541.523818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.523818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.953993 (E_RNA)
where:
Base-Base interactions energy: -379.970
where: short stacking energy: -151.797
Base-Backbone interact. energy: -0.003
local terms energy: -161.981584
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -28.034
tors. eta vs tors. theta energy: -44.846
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -539.470282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.470282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.843342 (E_RNA)
where:
Base-Base interactions energy: -388.342
where: short stacking energy: -153.947
Base-Backbone interact. energy: -0.008
local terms energy: -151.493157
where:
bonds (distance) C4'-P energy: -18.173
bonds (distance) P-C4' energy: -24.848
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -47.810
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: 7
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -520.650306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.650306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.752290 (E_RNA)
where:
Base-Base interactions energy: -379.544
where: short stacking energy: -146.774
Base-Backbone interact. energy: -0.002
local terms energy: -141.205555
where:
bonds (distance) C4'-P energy: -17.354
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -47.350
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: 3
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -498.320679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.320679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.994235 (E_RNA)
where:
Base-Base interactions energy: -356.211
where: short stacking energy: -140.606
Base-Backbone interact. energy: -0.123
local terms energy: -143.660077
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -39.937
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -493.111927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.111927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.257367 (E_RNA)
where:
Base-Base interactions energy: -376.767
where: short stacking energy: -144.493
Base-Backbone interact. energy: -0.906
local terms energy: -116.584515
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -16.456
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -40.173
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: 4
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -509.316556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.668414 (E_RNA)
where:
Base-Base interactions energy: -374.578
where: short stacking energy: -149.819
Base-Backbone interact. energy: -0.014
local terms energy: -135.076335
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -27.551
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -497.598757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.598757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.891382 (E_RNA)
where:
Base-Base interactions energy: -365.588
where: short stacking energy: -145.930
Base-Backbone interact. energy: -0.024
local terms energy: -132.279707
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -23.278
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -44.806
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: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -560.739162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.739162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.166430 (E_RNA)
where:
Base-Base interactions energy: -399.105
where: short stacking energy: -161.870
Base-Backbone interact. energy: -0.578
local terms energy: -161.483475
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -557.829862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.829862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.121117 (E_RNA)
where:
Base-Base interactions energy: -398.254
where: short stacking energy: -161.349
Base-Backbone interact. energy: -0.002
local terms energy: -159.865054
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -50.774
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -540.822983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.822983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.144387 (E_RNA)
where:
Base-Base interactions energy: -381.883
where: short stacking energy: -146.986
Base-Backbone interact. energy: -0.004
local terms energy: -159.404165
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -544.706126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.706126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.154185 (E_RNA)
where:
Base-Base interactions energy: -380.143
where: short stacking energy: -144.962
Base-Backbone interact. energy: -0.049
local terms energy: -165.221787
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -33.434
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -532.676840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.676840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.771280 (E_RNA)
where:
Base-Base interactions energy: -390.048
where: short stacking energy: -155.112
Base-Backbone interact. energy: -0.001
local terms energy: -142.723037
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -544.754105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.296693 (E_RNA)
where:
Base-Base interactions energy: -398.857
where: short stacking energy: -154.198
Base-Backbone interact. energy: -0.215
local terms energy: -146.224183
where:
bonds (distance) C4'-P energy: -20.579
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -48.594
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -528.731545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.731545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.073412 (E_RNA)
where:
Base-Base interactions energy: -383.668
where: short stacking energy: -149.371
Base-Backbone interact. energy: -0.002
local terms energy: -145.544135
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -44.788
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -507.621524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.621524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.908356 (E_RNA)
where:
Base-Base interactions energy: -369.217
where: short stacking energy: -141.218
Base-Backbone interact. energy: -0.132
local terms energy: -140.020540
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -14.209
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -497.647041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.647041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.356461 (E_RNA)
where:
Base-Base interactions energy: -354.938
where: short stacking energy: -136.469
Base-Backbone interact. energy: -0.034
local terms energy: -143.385169
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -42.297
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: 10, replica: 4
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -502.720174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.720174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.949435 (E_RNA)
where:
Base-Base interactions energy: -364.702
where: short stacking energy: -140.935
Base-Backbone interact. energy: -0.044
local terms energy: -140.966697
where:
bonds (distance) C4'-P energy: -20.251
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -43.726
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -568.071556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.071556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.640379 (E_RNA)
where:
Base-Base interactions energy: -403.165
where: short stacking energy: -155.847
Base-Backbone interact. energy: -0.010
local terms energy: -165.465369
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -33.239
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -52.085
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -547.535612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.535612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.800922 (E_RNA)
where:
Base-Base interactions energy: -387.590
where: short stacking energy: -154.229
Base-Backbone interact. energy: -0.005
local terms energy: -160.206676
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -27.311
tors. eta vs tors. theta energy: -46.865
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: 6
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -552.438330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.568022 (E_RNA)
where:
Base-Base interactions energy: -397.534
where: short stacking energy: -158.777
Base-Backbone interact. energy: -0.043
local terms energy: -157.276220
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -50.375
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -551.055187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.055187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.194921 (E_RNA)
where:
Base-Base interactions energy: -384.558
where: short stacking energy: -152.725
Base-Backbone interact. energy: -0.314
local terms energy: -166.322716
where:
bonds (distance) C4'-P energy: -29.611
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -50.315
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: 5
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -532.137872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.438701 (E_RNA)
where:
Base-Base interactions energy: -387.850
where: short stacking energy: -152.928
Base-Backbone interact. energy: -0.046
local terms energy: -144.543439
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -20.845
tors. eta vs tors. theta energy: -47.016
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: 10
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -538.391990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.391990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.605791 (E_RNA)
where:
Base-Base interactions energy: -391.735
where: short stacking energy: -155.494
Base-Backbone interact. energy: -0.306
local terms energy: -146.564761
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -18.509
tors. eta vs tors. theta energy: -49.654
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -516.265486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.531679 (E_RNA)
where:
Base-Base interactions energy: -366.082
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.001
local terms energy: -150.449411
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -46.990
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: 8, replica: 9
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -503.425208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.425208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.503879 (E_RNA)
where:
Base-Base interactions energy: -369.020
where: short stacking energy: -143.349
Base-Backbone interact. energy: -0.124
local terms energy: -134.417451
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -17.228
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -503.722803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.722803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.544492 (E_RNA)
where:
Base-Base interactions energy: -354.795
where: short stacking energy: -137.752
Base-Backbone interact. energy: -0.043
local terms energy: -150.126330
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -45.688
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -511.363830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.363830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.576220 (E_RNA)
where:
Base-Base interactions energy: -373.975
where: short stacking energy: -150.692
Base-Backbone interact. energy: -0.026
local terms energy: -137.575516
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -49.807
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: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -569.664294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.664294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.822209 (E_RNA)
where:
Base-Base interactions energy: -401.353
where: short stacking energy: -160.189
Base-Backbone interact. energy: -0.039
local terms energy: -168.429833
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -49.241
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: 1
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -555.988285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.988285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.183279 (E_RNA)
where:
Base-Base interactions energy: -397.632
where: short stacking energy: -159.871
Base-Backbone interact. energy: -0.001
local terms energy: -158.550205
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -31.292
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -557.068111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.068111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.109523 (E_RNA)
where:
Base-Base interactions energy: -401.954
where: short stacking energy: -158.269
Base-Backbone interact. energy: -0.004
local terms energy: -155.151061
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -46.698
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: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -552.716224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.716224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.835596 (E_RNA)
where:
Base-Base interactions energy: -392.881
where: short stacking energy: -153.015
Base-Backbone interact. energy: -0.002
local terms energy: -159.953098
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -47.344
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -532.138359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.138359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.275561 (E_RNA)
where:
Base-Base interactions energy: -380.791
where: short stacking energy: -150.359
Base-Backbone interact. energy: -0.002
local terms energy: -151.482601
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -521.628251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.628251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.036498 (E_RNA)
where:
Base-Base interactions energy: -368.364
where: short stacking energy: -147.611
Base-Backbone interact. energy: -0.047
local terms energy: -153.755583
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -512.860691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.860691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.263132 (E_RNA)
where:
Base-Base interactions energy: -367.795
where: short stacking energy: -133.689
Base-Backbone interact. energy: -0.117
local terms energy: -145.351316
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -23.528
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -498.869152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.869152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.173051 (E_RNA)
where:
Base-Base interactions energy: -358.661
where: short stacking energy: -136.024
Base-Backbone interact. energy: -0.005
local terms energy: -140.506717
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -42.777
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -502.747611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.747611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.531770 (E_RNA)
where:
Base-Base interactions energy: -353.375
where: short stacking energy: -127.968
Base-Backbone interact. energy: -0.302
local terms energy: -149.855365
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -42.677
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: 10, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -486.509315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.974035 (E_RNA)
where:
Base-Base interactions energy: -356.984
where: short stacking energy: -136.287
Base-Backbone interact. energy: -0.073
local terms energy: -129.917069
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -25.796
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -42.789
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: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -568.074954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.074954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.169669 (E_RNA)
where:
Base-Base interactions energy: -394.668
where: short stacking energy: -161.820
Base-Backbone interact. energy: -0.001
local terms energy: -173.500943
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -50.539
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -551.795356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.795356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.086625 (E_RNA)
where:
Base-Base interactions energy: -396.280
where: short stacking energy: -159.182
Base-Backbone interact. energy: -0.001
local terms energy: -155.805677
where:
bonds (distance) C4'-P energy: -24.483
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -543.368592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.368592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.677769 (E_RNA)
where:
Base-Base interactions energy: -379.736
where: short stacking energy: -153.827
Base-Backbone interact. energy: -0.003
local terms energy: -163.938454
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -31.809
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -46.758
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: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -533.943326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.943326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.241135 (E_RNA)
where:
Base-Base interactions energy: -378.355
where: short stacking energy: -144.625
Base-Backbone interact. energy: 1.100
local terms energy: -156.985512
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -45.312
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: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -538.936972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.936972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.339109 (E_RNA)
where:
Base-Base interactions energy: -392.340
where: short stacking energy: -150.697
Base-Backbone interact. energy: -0.094
local terms energy: -146.905153
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -48.543
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: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -540.034485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.773648 (E_RNA)
where:
Base-Base interactions energy: -383.739
where: short stacking energy: -152.901
Base-Backbone interact. energy: -0.028
local terms energy: -157.444564
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -525.082324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.082324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.969163 (E_RNA)
where:
Base-Base interactions energy: -370.392
where: short stacking energy: -151.074
Base-Backbone interact. energy: -0.592
local terms energy: -154.985297
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -51.628
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: 4
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -516.592757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.592757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.354206 (E_RNA)
where:
Base-Base interactions energy: -368.730
where: short stacking energy: -144.694
Base-Backbone interact. energy: -0.064
local terms energy: -148.560749
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -21.252
flat angles C4'-P-C4' energy: -27.030
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -45.803
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: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -495.889696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.889696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.246758 (E_RNA)
where:
Base-Base interactions energy: -357.877
where: short stacking energy: -144.321
Base-Backbone interact. energy: -0.094
local terms energy: -139.053549
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -12.973
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -477.230421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.230421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.281258 (E_RNA)
where:
Base-Base interactions energy: -349.781
where: short stacking energy: -139.644
Base-Backbone interact. energy: 0.034
local terms energy: -128.533566
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -27.328
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -42.351
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -561.646930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.646930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.908004 (E_RNA)
where:
Base-Base interactions energy: -397.990
where: short stacking energy: -161.620
Base-Backbone interact. energy: -0.281
local terms energy: -163.637166
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -552.850704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.850704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.053679 (E_RNA)
where:
Base-Base interactions energy: -389.345
where: short stacking energy: -150.424
Base-Backbone interact. energy: -0.000
local terms energy: -163.708712
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -48.078
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: 206
Temperature: 1.000000
Total energy: -557.750723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.750723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.830915 (E_RNA)
where:
Base-Base interactions energy: -398.561
where: short stacking energy: -155.905
Base-Backbone interact. energy: -0.018
local terms energy: -159.251874
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -45.741
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -549.678495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.678495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.921947 (E_RNA)
where:
Base-Base interactions energy: -385.063
where: short stacking energy: -153.399
Base-Backbone interact. energy: -0.002
local terms energy: -164.856680
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -49.655
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: 2
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -521.854323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.018308 (E_RNA)
where:
Base-Base interactions energy: -377.418
where: short stacking energy: -148.183
Base-Backbone interact. energy: -0.036
local terms energy: -144.564714
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -517.822025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.101434 (E_RNA)
where:
Base-Base interactions energy: -383.138
where: short stacking energy: -153.608
Base-Backbone interact. energy: -0.008
local terms energy: -135.719842
where:
bonds (distance) C4'-P energy: -19.317
bonds (distance) P-C4' energy: -20.751
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -45.868
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -513.386208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.693963 (E_RNA)
where:
Base-Base interactions energy: -356.331
where: short stacking energy: -135.814
Base-Backbone interact. energy: -0.125
local terms energy: -157.238183
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -515.252269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.452482 (E_RNA)
where:
Base-Base interactions energy: -373.230
where: short stacking energy: -141.807
Base-Backbone interact. energy: -0.044
local terms energy: -142.390018
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -47.026
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -484.355085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.355085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.799805 (E_RNA)
where:
Base-Base interactions energy: -347.858
where: short stacking energy: -133.722
Base-Backbone interact. energy: -0.123
local terms energy: -137.355686
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -21.344
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -43.221
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -485.346322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.346322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.960284 (E_RNA)
where:
Base-Base interactions energy: -347.371
where: short stacking energy: -134.577
Base-Backbone interact. energy: -0.001
local terms energy: -138.588301
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -16.766
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -46.877
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: 1, replica: 7
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -565.942556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.942556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.092775 (E_RNA)
where:
Base-Base interactions energy: -407.516
where: short stacking energy: -161.152
Base-Backbone interact. energy: -0.261
local terms energy: -158.315284
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -553.023895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.023895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.469359 (E_RNA)
where:
Base-Base interactions energy: -402.251
where: short stacking energy: -154.876
Base-Backbone interact. energy: -0.006
local terms energy: -151.212180
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -48.631
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: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -553.798400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.033126 (E_RNA)
where:
Base-Base interactions energy: -382.944
where: short stacking energy: -145.766
Base-Backbone interact. energy: 0.974
local terms energy: -172.062734
where:
bonds (distance) C4'-P energy: -29.376
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -27.686
tors. eta vs tors. theta energy: -50.704
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: 207
Temperature: 1.050000
Total energy: -526.013685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.466188 (E_RNA)
where:
Base-Base interactions energy: -372.489
where: short stacking energy: -148.494
Base-Backbone interact. energy: -0.004
local terms energy: -153.972969
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -526.093287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.281026 (E_RNA)
where:
Base-Base interactions energy: -372.577
where: short stacking energy: -142.768
Base-Backbone interact. energy: 0.233
local terms energy: -153.937109
where:
bonds (distance) C4'-P energy: -32.892
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -45.207
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: 6
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -530.041857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.041857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.221039 (E_RNA)
where:
Base-Base interactions energy: -379.574
where: short stacking energy: -147.187
Base-Backbone interact. energy: -0.024
local terms energy: -150.622334
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -47.796
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -519.336036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.336036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.809295 (E_RNA)
where:
Base-Base interactions energy: -373.492
where: short stacking energy: -147.025
Base-Backbone interact. energy: -0.002
local terms energy: -146.314931
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -503.618790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.618790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.996343 (E_RNA)
where:
Base-Base interactions energy: -357.588
where: short stacking energy: -137.541
Base-Backbone interact. energy: -0.089
local terms energy: -146.319358
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -45.781
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -524.705400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.262167 (E_RNA)
where:
Base-Base interactions energy: -380.107
where: short stacking energy: -147.902
Base-Backbone interact. energy: -0.001
local terms energy: -145.153441
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -501.486110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.486110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.016200 (E_RNA)
where:
Base-Base interactions energy: -358.384
where: short stacking energy: -131.811
Base-Backbone interact. energy: -0.004
local terms energy: -143.627534
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -568.328320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.328320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.680290 (E_RNA)
where:
Base-Base interactions energy: -400.331
where: short stacking energy: -159.288
Base-Backbone interact. energy: -0.001
local terms energy: -168.348311
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -48.834
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: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -558.467295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.467295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.672015 (E_RNA)
where:
Base-Base interactions energy: -395.786
where: short stacking energy: -152.503
Base-Backbone interact. energy: -0.001
local terms energy: -162.884822
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -26.368
tors. eta vs tors. theta energy: -47.372
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: 8
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -539.729066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.729066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.888471 (E_RNA)
where:
Base-Base interactions energy: -386.423
where: short stacking energy: -146.067
Base-Backbone interact. energy: 0.551
local terms energy: -154.015627
where:
bonds (distance) C4'-P energy: -26.117
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -46.488
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: 10
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -551.594677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.594677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.818293 (E_RNA)
where:
Base-Base interactions energy: -401.062
where: short stacking energy: -162.066
Base-Backbone interact. energy: -0.123
local terms energy: -150.633101
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -18.673
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -48.794
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: 6
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -538.505255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.505255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.961252 (E_RNA)
where:
Base-Base interactions energy: -382.465
where: short stacking energy: -149.595
Base-Backbone interact. energy: -0.029
local terms energy: -156.467553
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -513.275996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.275996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.468949 (E_RNA)
where:
Base-Base interactions energy: -380.517
where: short stacking energy: -143.883
Base-Backbone interact. energy: -0.003
local terms energy: -133.764465
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -24.846
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -44.742
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -506.742542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.742542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.990926 (E_RNA)
where:
Base-Base interactions energy: -353.674
where: short stacking energy: -131.618
Base-Backbone interact. energy: -0.039
local terms energy: -153.277368
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -40.550
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -513.132696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.132696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.373566 (E_RNA)
where:
Base-Base interactions energy: -372.711
where: short stacking energy: -143.296
Base-Backbone interact. energy: -0.003
local terms energy: -140.659396
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -24.190
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -43.781
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -496.214383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.214383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.418838 (E_RNA)
where:
Base-Base interactions energy: -360.399
where: short stacking energy: -139.398
Base-Backbone interact. energy: -0.037
local terms energy: -135.982417
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -44.896
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: 10, replica: 9
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -508.097142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.465022 (E_RNA)
where:
Base-Base interactions energy: -365.071
where: short stacking energy: -142.673
Base-Backbone interact. energy: -0.126
local terms energy: -143.268221
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -46.245
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: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -567.218911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.218911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.375368 (E_RNA)
where:
Base-Base interactions energy: -409.382
where: short stacking energy: -160.071
Base-Backbone interact. energy: -0.046
local terms energy: -157.948045
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -550.726577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.726577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.886438 (E_RNA)
where:
Base-Base interactions energy: -394.492
where: short stacking energy: -155.737
Base-Backbone interact. energy: -0.246
local terms energy: -156.148226
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -556.772727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.772727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.944357 (E_RNA)
where:
Base-Base interactions energy: -391.758
where: short stacking energy: -159.723
Base-Backbone interact. energy: -0.003
local terms energy: -165.182991
where:
bonds (distance) C4'-P energy: -30.999
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -47.959
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: 6
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -538.691359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.691359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.880243 (E_RNA)
where:
Base-Base interactions energy: -384.491
where: short stacking energy: -146.151
Base-Backbone interact. energy: -0.002
local terms energy: -154.387852
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -546.243700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.243700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.566925 (E_RNA)
where:
Base-Base interactions energy: -388.228
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.004
local terms energy: -158.334185
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -47.735
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: 3
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -525.882665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.109580 (E_RNA)
where:
Base-Base interactions energy: -384.796
where: short stacking energy: -154.062
Base-Backbone interact. energy: -0.003
local terms energy: -141.310139
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -16.449
tors. eta vs tors. theta energy: -46.994
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: 2
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -525.334839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.638378 (E_RNA)
where:
Base-Base interactions energy: -364.864
where: short stacking energy: -145.447
Base-Backbone interact. energy: -0.008
local terms energy: -160.766816
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -33.098
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -48.045
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: 4
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -516.512557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.512557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.058746 (E_RNA)
where:
Base-Base interactions energy: -376.314
where: short stacking energy: -148.314
Base-Backbone interact. energy: -0.129
local terms energy: -140.932766
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -45.634
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -500.216480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.216480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.603543 (E_RNA)
where:
Base-Base interactions energy: -371.799
where: short stacking energy: -145.310
Base-Backbone interact. energy: -0.002
local terms energy: -128.802832
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -43.875
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: 10, replica: 9
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -488.646004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.646004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.151411 (E_RNA)
where:
Base-Base interactions energy: -356.206
where: short stacking energy: -136.805
Base-Backbone interact. energy: -0.001
local terms energy: -132.944310
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -21.051
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -44.863
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: 1, replica: 7
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -549.255699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.255699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.382546 (E_RNA)
where:
Base-Base interactions energy: -402.101
where: short stacking energy: -158.012
Base-Backbone interact. energy: -0.023
local terms energy: -147.636208
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -561.557112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.557112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.845098 (E_RNA)
where:
Base-Base interactions energy: -402.840
where: short stacking energy: -162.726
Base-Backbone interact. energy: -0.001
local terms energy: -159.003988
where:
bonds (distance) C4'-P energy: -26.866
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -50.157
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: 210
Temperature: 1.000000
Total energy: -556.447616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.447616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.515914 (E_RNA)
where:
Base-Base interactions energy: -398.474
where: short stacking energy: -157.259
Base-Backbone interact. energy: -0.001
local terms energy: -158.041219
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -536.695399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.695399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.129313 (E_RNA)
where:
Base-Base interactions energy: -381.958
where: short stacking energy: -149.079
Base-Backbone interact. energy: -0.159
local terms energy: -155.012578
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -44.701
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -539.991396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.241343 (E_RNA)
where:
Base-Base interactions energy: -385.861
where: short stacking energy: -152.894
Base-Backbone interact. energy: -0.169
local terms energy: -154.211615
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -48.481
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -521.175885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.175885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.257303 (E_RNA)
where:
Base-Base interactions energy: -378.920
where: short stacking energy: -145.040
Base-Backbone interact. energy: -0.003
local terms energy: -142.334574
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -521.679476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.679476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.098645 (E_RNA)
where:
Base-Base interactions energy: -381.849
where: short stacking energy: -152.127
Base-Backbone interact. energy: -0.216
local terms energy: -140.033971
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -17.919
tors. eta vs tors. theta energy: -47.715
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: 210
Temperature: 1.250000
Total energy: -507.765817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.765817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.310929 (E_RNA)
where:
Base-Base interactions energy: -367.322
where: short stacking energy: -145.950
Base-Backbone interact. energy: -0.112
local terms energy: -140.877046
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -41.474
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -503.818374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.818374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.508046 (E_RNA)
where:
Base-Base interactions energy: -373.711
where: short stacking energy: -142.466
Base-Backbone interact. energy: -0.010
local terms energy: -130.787468
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -23.400
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -44.002
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -485.445101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.445101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.056261 (E_RNA)
where:
Base-Base interactions energy: -357.121
where: short stacking energy: -138.488
Base-Backbone interact. energy: -0.119
local terms energy: -128.816031
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -44.222
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -562.859983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.004000 (E_RNA)
where:
Base-Base interactions energy: -402.387
where: short stacking energy: -157.279
Base-Backbone interact. energy: -0.015
local terms energy: -162.285778
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -554.881977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.881977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.988896 (E_RNA)
where:
Base-Base interactions energy: -388.189
where: short stacking energy: -155.537
Base-Backbone interact. energy: -0.417
local terms energy: -166.382568
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -35.933
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -48.998
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: 211
Temperature: 1.000000
Total energy: -549.423336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.423336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.565308 (E_RNA)
where:
Base-Base interactions energy: -397.361
where: short stacking energy: -156.560
Base-Backbone interact. energy: -0.025
local terms energy: -153.179264
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -545.474159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.474159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.684761 (E_RNA)
where:
Base-Base interactions energy: -388.341
where: short stacking energy: -150.565
Base-Backbone interact. energy: -0.004
local terms energy: -157.340228
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -529.391102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.756141 (E_RNA)
where:
Base-Base interactions energy: -379.948
where: short stacking energy: -142.827
Base-Backbone interact. energy: -0.008
local terms energy: -149.800353
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -30.337
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -49.527
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: 4
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -525.038328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.038328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.901159 (E_RNA)
where:
Base-Base interactions energy: -374.871
where: short stacking energy: -151.464
Base-Backbone interact. energy: -0.242
local terms energy: -150.788104
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -21.056
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -515.210810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.034632 (E_RNA)
where:
Base-Base interactions energy: -363.465
where: short stacking energy: -149.710
Base-Backbone interact. energy: -0.216
local terms energy: -152.353023
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -47.026
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: 8, replica: 5
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -508.330390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.330390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.811270 (E_RNA)
where:
Base-Base interactions energy: -367.058
where: short stacking energy: -140.812
Base-Backbone interact. energy: 1.121
local terms energy: -142.873965
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -493.890990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.890990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.958452 (E_RNA)
where:
Base-Base interactions energy: -362.085
where: short stacking energy: -139.828
Base-Backbone interact. energy: -0.036
local terms energy: -132.837599
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -40.417
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: 9
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -492.333773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.463127 (E_RNA)
where:
Base-Base interactions energy: -353.990
where: short stacking energy: -132.457
Base-Backbone interact. energy: -0.004
local terms energy: -138.468882
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -15.679
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -46.501
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: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -561.599817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.830029 (E_RNA)
where:
Base-Base interactions energy: -400.717
where: short stacking energy: -154.355
Base-Backbone interact. energy: -0.003
local terms energy: -162.660940
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -25.340
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -556.471263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.471263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.636739 (E_RNA)
where:
Base-Base interactions energy: -400.899
where: short stacking energy: -156.345
Base-Backbone interact. energy: -0.167
local terms energy: -155.571443
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -556.452923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.452923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.822598 (E_RNA)
where:
Base-Base interactions energy: -393.386
where: short stacking energy: -151.458
Base-Backbone interact. energy: 1.521
local terms energy: -164.958446
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -31.862
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -47.109
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: 1
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -536.339238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.461668 (E_RNA)
where:
Base-Base interactions energy: -381.080
where: short stacking energy: -150.220
Base-Backbone interact. energy: -0.079
local terms energy: -155.302701
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -47.366
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: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -541.369689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.369689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.629085 (E_RNA)
where:
Base-Base interactions energy: -389.130
where: short stacking energy: -153.306
Base-Backbone interact. energy: -0.023
local terms energy: -152.497725
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -21.120
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -532.164798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.164798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.294531 (E_RNA)
where:
Base-Base interactions energy: -385.059
where: short stacking energy: -145.923
Base-Backbone interact. energy: -0.050
local terms energy: -147.185870
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -46.115
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: 5
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -501.309696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.309696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.018363 (E_RNA)
where:
Base-Base interactions energy: -352.945
where: short stacking energy: -138.743
Base-Backbone interact. energy: -0.021
local terms energy: -149.052362
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -46.895
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -520.035269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.035269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.427701 (E_RNA)
where:
Base-Base interactions energy: -372.075
where: short stacking energy: -146.656
Base-Backbone interact. energy: -0.793
local terms energy: -147.559980
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -496.488680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.488680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.013788 (E_RNA)
where:
Base-Base interactions energy: -369.420
where: short stacking energy: -139.562
Base-Backbone interact. energy: -0.001
local terms energy: -135.266388
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -25.400
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -44.416
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.674 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -489.212395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.212395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.736075 (E_RNA)
where:
Base-Base interactions energy: -351.887
where: short stacking energy: -133.824
Base-Backbone interact. energy: -0.022
local terms energy: -137.827291
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -43.956
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -567.936488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.936488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.255725 (E_RNA)
where:
Base-Base interactions energy: -401.776
where: short stacking energy: -164.171
Base-Backbone interact. energy: -0.001
local terms energy: -166.478802
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -52.147
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: 3
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -557.172013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.172013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.243837 (E_RNA)
where:
Base-Base interactions energy: -399.266
where: short stacking energy: -157.247
Base-Backbone interact. energy: -0.159
local terms energy: -157.818219
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -51.049
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -552.892113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.143760 (E_RNA)
where:
Base-Base interactions energy: -397.182
where: short stacking energy: -153.894
Base-Backbone interact. energy: -0.003
local terms energy: -155.958966
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -36.361
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -49.146
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: 6
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -548.660321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.660321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.755227 (E_RNA)
where:
Base-Base interactions energy: -383.654
where: short stacking energy: -148.836
Base-Backbone interact. energy: -0.120
local terms energy: -164.981043
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -32.124
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -26.502
tors. eta vs tors. theta energy: -46.841
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -542.817410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.817410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.104333 (E_RNA)
where:
Base-Base interactions energy: -390.070
where: short stacking energy: -154.575
Base-Backbone interact. energy: -0.001
local terms energy: -153.033151
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -520.213577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.213577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.404002 (E_RNA)
where:
Base-Base interactions energy: -391.291
where: short stacking energy: -149.154
Base-Backbone interact. energy: -0.014
local terms energy: -129.099204
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -23.270
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -17.451
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -532.463313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.463313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.653922 (E_RNA)
where:
Base-Base interactions energy: -387.990
where: short stacking energy: -151.884
Base-Backbone interact. energy: -0.055
local terms energy: -144.835488
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -45.966
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -505.875554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.875554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.704503 (E_RNA)
where:
Base-Base interactions energy: -365.005
where: short stacking energy: -142.898
Base-Backbone interact. energy: -0.110
local terms energy: -141.589729
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -43.841
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: 9
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -500.539335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.539335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.910029 (E_RNA)
where:
Base-Base interactions energy: -367.410
where: short stacking energy: -145.441
Base-Backbone interact. energy: -0.018
local terms energy: -133.482527
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -19.933
flat angles C4'-P-C4' energy: -23.159
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -494.162227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.162227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.553724 (E_RNA)
where:
Base-Base interactions energy: -363.138
where: short stacking energy: -135.311
Base-Backbone interact. energy: -0.608
local terms energy: -130.807916
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -26.572
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -42.240
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: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -565.520646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.520646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.640611 (E_RNA)
where:
Base-Base interactions energy: -400.509
where: short stacking energy: -155.541
Base-Backbone interact. energy: -0.000
local terms energy: -165.131316
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -48.018
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: 214
Temperature: 0.950000
Total energy: -552.867931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.290527 (E_RNA)
where:
Base-Base interactions energy: -395.437
where: short stacking energy: -155.219
Base-Backbone interact. energy: -0.047
local terms energy: -157.807059
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -49.267
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -551.694597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.694597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.816833 (E_RNA)
where:
Base-Base interactions energy: -396.308
where: short stacking energy: -153.983
Base-Backbone interact. energy: -0.001
local terms energy: -155.508363
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -48.419
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: 8
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -544.460894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.460894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.729428 (E_RNA)
where:
Base-Base interactions energy: -392.120
where: short stacking energy: -156.246
Base-Backbone interact. energy: -0.265
local terms energy: -152.344612
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -46.405
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: 1
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -534.376956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.376956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.943074 (E_RNA)
where:
Base-Base interactions energy: -377.939
where: short stacking energy: -146.843
Base-Backbone interact. energy: -0.157
local terms energy: -156.846761
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -32.313
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -46.822
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: 5
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -528.341470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.341470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.900744 (E_RNA)
where:
Base-Base interactions energy: -380.855
where: short stacking energy: -152.887
Base-Backbone interact. energy: -0.014
local terms energy: -148.030990
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -48.718
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -519.587643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.587643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.702773 (E_RNA)
where:
Base-Base interactions energy: -375.076
where: short stacking energy: -148.735
Base-Backbone interact. energy: -0.001
local terms energy: -144.625782
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -508.842998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.842998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.524365 (E_RNA)
where:
Base-Base interactions energy: -364.876
where: short stacking energy: -137.379
Base-Backbone interact. energy: -0.002
local terms energy: -144.646545
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -32.885
flat angles C4'-P-C4' energy: -26.882
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -47.299
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: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -505.995779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.995779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.180538 (E_RNA)
where:
Base-Base interactions energy: -359.759
where: short stacking energy: -135.173
Base-Backbone interact. energy: -0.025
local terms energy: -146.396603
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -46.806
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: 10, replica: 9
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -479.093890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.093890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.290434 (E_RNA)
where:
Base-Base interactions energy: -358.224
where: short stacking energy: -134.041
Base-Backbone interact. energy: -0.123
local terms energy: -120.942879
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -15.878
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -45.951
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: 1, replica: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -563.980232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.980232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.079132 (E_RNA)
where:
Base-Base interactions energy: -401.060
where: short stacking energy: -161.903
Base-Backbone interact. energy: -0.041
local terms energy: -162.977653
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -27.228
tors. eta vs tors. theta energy: -50.246
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -557.803083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.803083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.279641 (E_RNA)
where:
Base-Base interactions energy: -391.411
where: short stacking energy: -158.738
Base-Backbone interact. energy: -0.000
local terms energy: -166.868097
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -50.677
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -547.977719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.977719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.539327 (E_RNA)
where:
Base-Base interactions energy: -389.217
where: short stacking energy: -147.832
Base-Backbone interact. energy: -0.079
local terms energy: -159.243294
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -47.359
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -541.714318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.310997 (E_RNA)
where:
Base-Base interactions energy: -385.370
where: short stacking energy: -155.402
Base-Backbone interact. energy: -0.002
local terms energy: -159.044335
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -27.389
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -523.611303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.611303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.757000 (E_RNA)
where:
Base-Base interactions energy: -382.240
where: short stacking energy: -149.024
Base-Backbone interact. energy: -0.132
local terms energy: -141.384187
where:
bonds (distance) C4'-P energy: -22.173
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -524.340140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.340140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.872015 (E_RNA)
where:
Base-Base interactions energy: -380.713
where: short stacking energy: -144.504
Base-Backbone interact. energy: -0.074
local terms energy: -144.086631
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -517.210842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.210842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.598390 (E_RNA)
where:
Base-Base interactions energy: -383.694
where: short stacking energy: -152.811
Base-Backbone interact. energy: -0.483
local terms energy: -133.421289
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -509.903258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.903258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.656380 (E_RNA)
where:
Base-Base interactions energy: -362.324
where: short stacking energy: -140.180
Base-Backbone interact. energy: -0.003
local terms energy: -148.328903
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -47.357
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: 4
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -502.747297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.885108 (E_RNA)
where:
Base-Base interactions energy: -359.960
where: short stacking energy: -142.392
Base-Backbone interact. energy: -0.033
local terms energy: -142.892315
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -46.875
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -484.483511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.483511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.596827 (E_RNA)
where:
Base-Base interactions energy: -360.904
where: short stacking energy: -138.727
Base-Backbone interact. energy: -0.167
local terms energy: -126.150725
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -43.627
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -563.983406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.983406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.251858 (E_RNA)
where:
Base-Base interactions energy: -398.415
where: short stacking energy: -155.152
Base-Backbone interact. energy: -0.405
local terms energy: -165.650921
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -50.825
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -565.495326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.717984 (E_RNA)
where:
Base-Base interactions energy: -402.940
where: short stacking energy: -162.284
Base-Backbone interact. energy: -0.588
local terms energy: -162.189392
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -49.853
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -548.181769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.181769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.364963 (E_RNA)
where:
Base-Base interactions energy: -392.657
where: short stacking energy: -150.729
Base-Backbone interact. energy: -0.498
local terms energy: -155.531841
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -47.927
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -542.449660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.449660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.996131 (E_RNA)
where:
Base-Base interactions energy: -385.237
where: short stacking energy: -158.265
Base-Backbone interact. energy: -0.042
local terms energy: -158.029529
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -22.579
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -48.517
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -540.446111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.598972 (E_RNA)
where:
Base-Base interactions energy: -383.352
where: short stacking energy: -152.282
Base-Backbone interact. energy: -0.576
local terms energy: -156.671369
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -48.074
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: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -521.327874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.327874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.596316 (E_RNA)
where:
Base-Base interactions energy: -379.998
where: short stacking energy: -148.140
Base-Backbone interact. energy: -0.240
local terms energy: -141.358877
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -45.899
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -505.802439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.802439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.154538 (E_RNA)
where:
Base-Base interactions energy: -366.984
where: short stacking energy: -140.996
Base-Backbone interact. energy: -0.005
local terms energy: -139.165375
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -43.418
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: 216
Temperature: 1.250000
Total energy: -509.336578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.336578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.819496 (E_RNA)
where:
Base-Base interactions energy: -368.256
where: short stacking energy: -138.376
Base-Backbone interact. energy: -0.012
local terms energy: -141.551245
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -500.219019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.219019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.457860 (E_RNA)
where:
Base-Base interactions energy: -368.956
where: short stacking energy: -142.888
Base-Backbone interact. energy: 1.039
local terms energy: -132.615222
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -28.747
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -42.255
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -471.486390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.486390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.111585 (E_RNA)
where:
Base-Base interactions energy: -338.841
where: short stacking energy: -131.200
Base-Backbone interact. energy: -0.192
local terms energy: -133.079354
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -45.778
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -565.686767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.686767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.778423 (E_RNA)
where:
Base-Base interactions energy: -400.535
where: short stacking energy: -161.761
Base-Backbone interact. energy: -0.001
local terms energy: -165.899734
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -564.877282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.877282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.117033 (E_RNA)
where:
Base-Base interactions energy: -402.398
where: short stacking energy: -165.743
Base-Backbone interact. energy: -0.016
local terms energy: -162.703132
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -29.018
tors. eta vs tors. theta energy: -50.183
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: 1
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -551.854671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.114880 (E_RNA)
where:
Base-Base interactions energy: -395.548
where: short stacking energy: -153.480
Base-Backbone interact. energy: -0.000
local terms energy: -156.566864
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -45.775
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: 10
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -553.587877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.587877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.034927 (E_RNA)
where:
Base-Base interactions energy: -391.177
where: short stacking energy: -155.174
Base-Backbone interact. energy: -0.019
local terms energy: -162.838198
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -50.883
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -532.299345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.299345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.799712 (E_RNA)
where:
Base-Base interactions energy: -388.277
where: short stacking energy: -151.593
Base-Backbone interact. energy: -0.007
local terms energy: -144.516076
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -47.370
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -535.594726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.594726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.863667 (E_RNA)
where:
Base-Base interactions energy: -387.040
where: short stacking energy: -152.654
Base-Backbone interact. energy: -0.005
local terms energy: -148.818885
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -23.771
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -49.126
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -516.119265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.119265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.216687 (E_RNA)
where:
Base-Base interactions energy: -376.832
where: short stacking energy: -151.246
Base-Backbone interact. energy: -0.042
local terms energy: -139.342618
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -46.848
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: 5
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -505.872722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.872722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.964851 (E_RNA)
where:
Base-Base interactions energy: -364.951
where: short stacking energy: -140.643
Base-Backbone interact. energy: -0.022
local terms energy: -141.991741
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -30.489
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -40.251
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -506.554513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.554513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.839065 (E_RNA)
where:
Base-Base interactions energy: -371.332
where: short stacking energy: -138.629
Base-Backbone interact. energy: -0.010
local terms energy: -135.497616
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -46.351
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: 10, replica: 9
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -484.209169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.209169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.692860 (E_RNA)
where:
Base-Base interactions energy: -353.252
where: short stacking energy: -134.720
Base-Backbone interact. energy: -0.007
local terms energy: -132.598931
where:
bonds (distance) C4'-P energy: -23.975
bonds (distance) P-C4' energy: -20.512
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -42.183
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -566.437324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.540990 (E_RNA)
where:
Base-Base interactions energy: -406.628
where: short stacking energy: -166.050
Base-Backbone interact. energy: -0.001
local terms energy: -159.911466
where:
bonds (distance) C4'-P energy: -29.887
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -49.142
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: 6
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -554.547414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.547414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.873873 (E_RNA)
where:
Base-Base interactions energy: -401.831
where: short stacking energy: -158.963
Base-Backbone interact. energy: -0.004
local terms energy: -153.039684
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -48.053
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -550.876747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.876747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.403298 (E_RNA)
where:
Base-Base interactions energy: -397.267
where: short stacking energy: -161.851
Base-Backbone interact. energy: -0.001
local terms energy: -154.135459
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -21.562
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -49.522
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -547.183569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.771434 (E_RNA)
where:
Base-Base interactions energy: -387.514
where: short stacking energy: -150.703
Base-Backbone interact. energy: -0.157
local terms energy: -160.101216
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -48.725
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: 7
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -535.365458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.365458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.564413 (E_RNA)
where:
Base-Base interactions energy: -377.699
where: short stacking energy: -141.342
Base-Backbone interact. energy: 1.218
local terms energy: -159.082609
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -46.993
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -532.075431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.075431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.451765 (E_RNA)
where:
Base-Base interactions energy: -386.101
where: short stacking energy: -146.379
Base-Backbone interact. energy: -0.003
local terms energy: -146.348214
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -48.169
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: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -518.428849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.428849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.662865 (E_RNA)
where:
Base-Base interactions energy: -376.350
where: short stacking energy: -144.899
Base-Backbone interact. energy: -0.003
local terms energy: -142.309701
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -22.731
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -43.817
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -501.046750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.046750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.388699 (E_RNA)
where:
Base-Base interactions energy: -366.989
where: short stacking energy: -139.193
Base-Backbone interact. energy: -0.001
local terms energy: -135.069522
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -26.349
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -44.048
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -511.897667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.897667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.063366 (E_RNA)
where:
Base-Base interactions energy: -361.772
where: short stacking energy: -133.435
Base-Backbone interact. energy: -0.342
local terms energy: -149.949794
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -31.512
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -48.176
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: 10, replica: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -495.371290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.371290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.699738 (E_RNA)
where:
Base-Base interactions energy: -358.368
where: short stacking energy: -142.995
Base-Backbone interact. energy: -0.145
local terms energy: -137.187109
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -22.231
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -43.828
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: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -560.211150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.211150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.775853 (E_RNA)
where:
Base-Base interactions energy: -396.388
where: short stacking energy: -157.098
Base-Backbone interact. energy: -0.002
local terms energy: -164.385567
where:
bonds (distance) C4'-P energy: -32.819
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -566.866938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.866938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.131163 (E_RNA)
where:
Base-Base interactions energy: -400.180
where: short stacking energy: -156.382
Base-Backbone interact. energy: -0.048
local terms energy: -166.902807
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -50.601
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: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -546.593232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.845035 (E_RNA)
where:
Base-Base interactions energy: -391.769
where: short stacking energy: -154.623
Base-Backbone interact. energy: -0.000
local terms energy: -155.075392
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -27.043
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -542.416445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.416445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.607083 (E_RNA)
where:
Base-Base interactions energy: -383.794
where: short stacking energy: -149.088
Base-Backbone interact. energy: -0.020
local terms energy: -159.063774
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -36.032
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -518.304442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.304442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.949714 (E_RNA)
where:
Base-Base interactions energy: -372.791
where: short stacking energy: -137.182
Base-Backbone interact. energy: -0.009
local terms energy: -146.149691
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -43.653
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: 8
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -512.583949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.583949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.051145 (E_RNA)
where:
Base-Base interactions energy: -374.882
where: short stacking energy: -147.217
Base-Backbone interact. energy: -0.002
local terms energy: -138.167219
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -22.493
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -46.810
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: 2
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -514.035797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.524014 (E_RNA)
where:
Base-Base interactions energy: -376.844
where: short stacking energy: -145.170
Base-Backbone interact. energy: -0.003
local terms energy: -137.676582
where:
bonds (distance) C4'-P energy: -22.334
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -45.838
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: 5
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -509.391482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.391482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.685006 (E_RNA)
where:
Base-Base interactions energy: -372.025
where: short stacking energy: -143.552
Base-Backbone interact. energy: -0.018
local terms energy: -137.642471
where:
bonds (distance) C4'-P energy: -27.190
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -43.818
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -466.680137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.680137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.746722 (E_RNA)
where:
Base-Base interactions energy: -342.363
where: short stacking energy: -118.919
Base-Backbone interact. energy: -0.529
local terms energy: -124.132546
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -20.881
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -509.635016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.635016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.139791 (E_RNA)
where:
Base-Base interactions energy: -368.538
where: short stacking energy: -146.973
Base-Backbone interact. energy: -0.002
local terms energy: -141.599803
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -22.941
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -46.816
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: 1, replica: 6
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -562.697652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.697652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.264052 (E_RNA)
where:
Base-Base interactions energy: -397.576
where: short stacking energy: -161.483
Base-Backbone interact. energy: -0.588
local terms energy: -165.257288
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -25.847
tors. eta vs tors. theta energy: -52.076
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -553.367332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.498700 (E_RNA)
where:
Base-Base interactions energy: -395.542
where: short stacking energy: -153.201
Base-Backbone interact. energy: -0.007
local terms energy: -157.950421
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -19.366
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -25.685
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -553.171054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.388522 (E_RNA)
where:
Base-Base interactions energy: -390.573
where: short stacking energy: -154.947
Base-Backbone interact. energy: -0.003
local terms energy: -163.370793
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -35.693
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -49.284
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -548.839442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.839442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.923885 (E_RNA)
where:
Base-Base interactions energy: -390.382
where: short stacking energy: -157.841
Base-Backbone interact. energy: 0.898
local terms energy: -159.439923
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -27.363
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -535.045990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.045990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.145195 (E_RNA)
where:
Base-Base interactions energy: -384.435
where: short stacking energy: -149.061
Base-Backbone interact. energy: -0.324
local terms energy: -150.386603
where:
bonds (distance) C4'-P energy: -29.990
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -519.123700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.658153 (E_RNA)
where:
Base-Base interactions energy: -374.516
where: short stacking energy: -148.130
Base-Backbone interact. energy: -0.008
local terms energy: -146.473949
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -43.835
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -514.494495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.494495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.242640 (E_RNA)
where:
Base-Base interactions energy: -372.358
where: short stacking energy: -142.962
Base-Backbone interact. energy: -0.328
local terms energy: -142.557310
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -43.825
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: 8, replica: 5
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -502.230573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.382467 (E_RNA)
where:
Base-Base interactions energy: -369.038
where: short stacking energy: -143.263
Base-Backbone interact. energy: -0.318
local terms energy: -133.177014
where:
bonds (distance) C4'-P energy: -22.377
bonds (distance) P-C4' energy: -15.568
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -43.125
Dist. restrs. and SS energy: 0.152 (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: 4
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -493.921197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.921197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.356768 (E_RNA)
where:
Base-Base interactions energy: -371.685
where: short stacking energy: -137.327
Base-Backbone interact. energy: -0.077
local terms energy: -122.594991
where:
bonds (distance) C4'-P energy: -19.491
bonds (distance) P-C4' energy: -21.777
flat angles C4'-P-C4' energy: -21.354
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -40.425
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: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -483.599176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.599176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.750146 (E_RNA)
where:
Base-Base interactions energy: -360.902
where: short stacking energy: -141.444
Base-Backbone interact. energy: 0.275
local terms energy: -123.124037
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -25.275
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -40.280
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: 1, replica: 6
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -567.692207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.692207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.865335 (E_RNA)
where:
Base-Base interactions energy: -397.881
where: short stacking energy: -160.608
Base-Backbone interact. energy: -0.000
local terms energy: -169.983865
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -52.471
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -553.758918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.758918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.034737 (E_RNA)
where:
Base-Base interactions energy: -395.371
where: short stacking energy: -154.077
Base-Backbone interact. energy: -0.001
local terms energy: -158.662321
where:
bonds (distance) C4'-P energy: -27.153
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -46.969
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: 3
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -551.734388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.734388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.830894 (E_RNA)
where:
Base-Base interactions energy: -390.036
where: short stacking energy: -151.065
Base-Backbone interact. energy: -0.003
local terms energy: -161.792669
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -546.537437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.617840 (E_RNA)
where:
Base-Base interactions energy: -397.907
where: short stacking energy: -163.356
Base-Backbone interact. energy: -0.002
local terms energy: -149.683154
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -547.014727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.014727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.172110 (E_RNA)
where:
Base-Base interactions energy: -384.006
where: short stacking energy: -150.251
Base-Backbone interact. energy: -0.041
local terms energy: -163.345638
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -49.466
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -525.355716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.355716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.534174 (E_RNA)
where:
Base-Base interactions energy: -381.067
where: short stacking energy: -150.170
Base-Backbone interact. energy: -0.046
local terms energy: -144.420833
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -43.465
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: 1
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -524.475695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.475695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.022386 (E_RNA)
where:
Base-Base interactions energy: -379.731
where: short stacking energy: -153.251
Base-Backbone interact. energy: -0.584
local terms energy: -145.256137
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -46.525
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -504.722003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.722003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.919757 (E_RNA)
where:
Base-Base interactions energy: -369.162
where: short stacking energy: -141.110
Base-Backbone interact. energy: -0.588
local terms energy: -137.929969
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -43.561
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -492.752377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.752377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.129181 (E_RNA)
where:
Base-Base interactions energy: -349.484
where: short stacking energy: -138.342
Base-Backbone interact. energy: -0.002
local terms energy: -143.643750
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -480.779361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.779361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.108314 (E_RNA)
where:
Base-Base interactions energy: -344.595
where: short stacking energy: -130.285
Base-Backbone interact. energy: 0.592
local terms energy: -137.105614
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -44.505
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: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -560.868799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.868799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.230744 (E_RNA)
where:
Base-Base interactions energy: -391.108
where: short stacking energy: -156.037
Base-Backbone interact. energy: -0.015
local terms energy: -170.108525
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -555.627969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.627969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.779311 (E_RNA)
where:
Base-Base interactions energy: -398.323
where: short stacking energy: -156.346
Base-Backbone interact. energy: -0.003
local terms energy: -159.086885
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -545.463146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.463146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.511343 (E_RNA)
where:
Base-Base interactions energy: -395.809
where: short stacking energy: -158.324
Base-Backbone interact. energy: -0.421
local terms energy: -149.281268
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -546.991296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.991296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.207349 (E_RNA)
where:
Base-Base interactions energy: -383.769
where: short stacking energy: -148.939
Base-Backbone interact. energy: -0.311
local terms energy: -163.127855
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -32.861
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -47.709
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: 10
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -535.690135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.795336 (E_RNA)
where:
Base-Base interactions energy: -380.373
where: short stacking energy: -145.960
Base-Backbone interact. energy: -0.016
local terms energy: -155.406647
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -25.241
tors. eta vs tors. theta energy: -46.344
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -526.444148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.129801 (E_RNA)
where:
Base-Base interactions energy: -374.723
where: short stacking energy: -145.810
Base-Backbone interact. energy: -0.085
local terms energy: -152.322053
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -34.713
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -508.665510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.665510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.129781 (E_RNA)
where:
Base-Base interactions energy: -371.497
where: short stacking energy: -146.461
Base-Backbone interact. energy: -0.169
local terms energy: -139.274329
where:
bonds (distance) C4'-P energy: -18.165
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -43.511
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -487.675753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.675753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.108375 (E_RNA)
where:
Base-Base interactions energy: -358.560
where: short stacking energy: -137.488
Base-Backbone interact. energy: 0.997
local terms energy: -130.545263
where:
bonds (distance) C4'-P energy: -15.938
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -40.924
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -513.136831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.136831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.586830 (E_RNA)
where:
Base-Base interactions energy: -387.123
where: short stacking energy: -153.449
Base-Backbone interact. energy: -0.003
local terms energy: -127.696807
where:
bonds (distance) C4'-P energy: -14.923
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -44.950
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -471.428405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.428405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.120326 (E_RNA)
where:
Base-Base interactions energy: -346.157
where: short stacking energy: -132.900
Base-Backbone interact. energy: -0.445
local terms energy: -125.518379
where:
bonds (distance) C4'-P energy: -15.193
bonds (distance) P-C4' energy: -23.813
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -45.879
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -568.197256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.197256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.483699 (E_RNA)
where:
Base-Base interactions energy: -404.112
where: short stacking energy: -158.571
Base-Backbone interact. energy: -0.010
local terms energy: -165.374577
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -557.121345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.121345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.375914 (E_RNA)
where:
Base-Base interactions energy: -394.725
where: short stacking energy: -152.912
Base-Backbone interact. energy: -0.003
local terms energy: -162.648670
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -48.512
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -548.050918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.050918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.580906 (E_RNA)
where:
Base-Base interactions energy: -391.140
where: short stacking energy: -150.264
Base-Backbone interact. energy: -0.003
local terms energy: -158.107724
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -32.380
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -549.396634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.396634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.714392 (E_RNA)
where:
Base-Base interactions energy: -397.753
where: short stacking energy: -159.163
Base-Backbone interact. energy: -0.002
local terms energy: -151.959334
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -531.584420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.926916 (E_RNA)
where:
Base-Base interactions energy: -384.958
where: short stacking energy: -151.864
Base-Backbone interact. energy: -0.005
local terms energy: -146.963981
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -47.720
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: 2
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -534.564011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.564011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.641576 (E_RNA)
where:
Base-Base interactions energy: -389.164
where: short stacking energy: -152.059
Base-Backbone interact. energy: -0.028
local terms energy: -145.449288
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -22.414
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -20.356
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -518.425191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.425191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.630314 (E_RNA)
where:
Base-Base interactions energy: -371.112
where: short stacking energy: -135.995
Base-Backbone interact. energy: -0.027
local terms energy: -147.761904
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -512.731703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.731703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.027576 (E_RNA)
where:
Base-Base interactions energy: -368.320
where: short stacking energy: -139.218
Base-Backbone interact. energy: -0.002
local terms energy: -144.705633
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -22.010
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -42.409
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: 9, replica: 5
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -470.763654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.763654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.400800 (E_RNA)
where:
Base-Base interactions energy: -347.929
where: short stacking energy: -135.053
Base-Backbone interact. energy: -0.138
local terms energy: -124.333580
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -26.766
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -469.342727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.342727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.723170 (E_RNA)
where:
Base-Base interactions energy: -342.870
where: short stacking energy: -128.904
Base-Backbone interact. energy: -0.055
local terms energy: -126.797503
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -21.036
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -42.174
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: 1, replica: 3
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -554.605774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.605774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.862687 (E_RNA)
where:
Base-Base interactions energy: -391.454
where: short stacking energy: -151.107
Base-Backbone interact. energy: -0.006
local terms energy: -163.402952
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -48.914
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: 224
Temperature: 0.950000
Total energy: -567.041563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.041563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.256873 (E_RNA)
where:
Base-Base interactions energy: -400.210
where: short stacking energy: -164.188
Base-Backbone interact. energy: -0.007
local terms energy: -167.059598
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -51.304
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -561.536995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.536995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.726780 (E_RNA)
where:
Base-Base interactions energy: -397.797
where: short stacking energy: -159.172
Base-Backbone interact. energy: -0.001
local terms energy: -163.929457
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -47.037
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: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -532.327379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.327379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.905408 (E_RNA)
where:
Base-Base interactions energy: -385.071
where: short stacking energy: -152.442
Base-Backbone interact. energy: -0.009
local terms energy: -147.825444
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -47.032
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: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -532.543662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.543662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.625802 (E_RNA)
where:
Base-Base interactions energy: -393.084
where: short stacking energy: -156.284
Base-Backbone interact. energy: -0.013
local terms energy: -139.529370
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -532.324938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.324938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.643965 (E_RNA)
where:
Base-Base interactions energy: -382.891
where: short stacking energy: -143.834
Base-Backbone interact. energy: -0.003
local terms energy: -149.749425
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -518.221344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.221344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.683395 (E_RNA)
where:
Base-Base interactions energy: -373.345
where: short stacking energy: -142.216
Base-Backbone interact. energy: -0.013
local terms energy: -145.325729
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -47.364
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: 9
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -517.308556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.308556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.694634 (E_RNA)
where:
Base-Base interactions energy: -376.464
where: short stacking energy: -141.375
Base-Backbone interact. energy: -0.091
local terms energy: -141.139071
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -46.685
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -485.311013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.311013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.984980 (E_RNA)
where:
Base-Base interactions energy: -355.010
where: short stacking energy: -137.915
Base-Backbone interact. energy: -0.105
local terms energy: -130.870256
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -24.307
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -45.858
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: 10, replica: 5
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -476.869523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.869523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.847886 (E_RNA)
where:
Base-Base interactions energy: -347.037
where: short stacking energy: -130.923
Base-Backbone interact. energy: -0.195
local terms energy: -130.615743
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -25.762
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -41.088
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -565.500855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.500855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.782766 (E_RNA)
where:
Base-Base interactions energy: -405.232
where: short stacking energy: -158.532
Base-Backbone interact. energy: -0.003
local terms energy: -160.547775
where:
bonds (distance) C4'-P energy: -21.397
bonds (distance) P-C4' energy: -32.944
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -50.024
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: 10
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -547.684923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.684923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.777773 (E_RNA)
where:
Base-Base interactions energy: -392.768
where: short stacking energy: -157.374
Base-Backbone interact. energy: -0.422
local terms energy: -154.588132
where:
bonds (distance) C4'-P energy: -28.837
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -45.984
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: 225
Temperature: 1.000000
Total energy: -556.973942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.973942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.047385 (E_RNA)
where:
Base-Base interactions energy: -394.718
where: short stacking energy: -152.945
Base-Backbone interact. energy: -0.003
local terms energy: -162.327017
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -27.064
tors. eta vs tors. theta energy: -49.292
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: 225
Temperature: 1.050000
Total energy: -537.518451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.518451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.676395 (E_RNA)
where:
Base-Base interactions energy: -386.199
where: short stacking energy: -152.906
Base-Backbone interact. energy: -0.011
local terms energy: -151.466540
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -28.544
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -533.931996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.931996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.219960 (E_RNA)
where:
Base-Base interactions energy: -384.695
where: short stacking energy: -148.782
Base-Backbone interact. energy: -0.007
local terms energy: -149.517812
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -46.072
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: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -529.258889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.258889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.279762 (E_RNA)
where:
Base-Base interactions energy: -378.953
where: short stacking energy: -148.195
Base-Backbone interact. energy: -0.009
local terms energy: -150.318205
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -524.382185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.382185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.002222 (E_RNA)
where:
Base-Base interactions energy: -378.236
where: short stacking energy: -146.551
Base-Backbone interact. energy: 0.049
local terms energy: -146.815503
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -515.281346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.281346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.746050 (E_RNA)
where:
Base-Base interactions energy: -371.287
where: short stacking energy: -146.202
Base-Backbone interact. energy: -0.235
local terms energy: -144.224121
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -492.092531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.092531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.121075 (E_RNA)
where:
Base-Base interactions energy: -353.420
where: short stacking energy: -140.533
Base-Backbone interact. energy: -0.008
local terms energy: -139.693345
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -25.048
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -42.423
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -478.897200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.897200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.492345 (E_RNA)
where:
Base-Base interactions energy: -353.661
where: short stacking energy: -131.279
Base-Backbone interact. energy: -0.112
local terms energy: -125.719431
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -23.897
flat angles P-C4'-P energy: -13.051
tors. eta vs tors. theta energy: -42.654
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: 10
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -569.245732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.245732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.394268 (E_RNA)
where:
Base-Base interactions energy: -406.602
where: short stacking energy: -164.643
Base-Backbone interact. energy: -0.212
local terms energy: -162.580771
where:
bonds (distance) C4'-P energy: -23.430
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -49.187
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: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -552.483973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.729485 (E_RNA)
where:
Base-Base interactions energy: -396.878
where: short stacking energy: -154.156
Base-Backbone interact. energy: -0.292
local terms energy: -155.559717
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -48.628
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: 8
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -546.123277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.123277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.392224 (E_RNA)
where:
Base-Base interactions energy: -389.645
where: short stacking energy: -157.225
Base-Backbone interact. energy: -0.004
local terms energy: -156.743060
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -31.026
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -540.991363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.991363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.078809 (E_RNA)
where:
Base-Base interactions energy: -391.930
where: short stacking energy: -149.382
Base-Backbone interact. energy: -0.001
local terms energy: -149.148362
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -46.254
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -534.690782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.690782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.818225 (E_RNA)
where:
Base-Base interactions energy: -382.049
where: short stacking energy: -152.016
Base-Backbone interact. energy: -0.013
local terms energy: -152.756530
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -47.993
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -515.051846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.051846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.178702 (E_RNA)
where:
Base-Base interactions energy: -363.450
where: short stacking energy: -137.027
Base-Backbone interact. energy: -0.022
local terms energy: -151.706727
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -44.892
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -519.229239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.229239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.682357 (E_RNA)
where:
Base-Base interactions energy: -371.206
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.016
local terms energy: -148.460684
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -24.465
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -47.154
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: 8, replica: 1
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -506.247827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.247827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.555614 (E_RNA)
where:
Base-Base interactions energy: -361.430
where: short stacking energy: -136.225
Base-Backbone interact. energy: -0.199
local terms energy: -144.927083
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -22.495
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -490.983946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.983946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.053090 (E_RNA)
where:
Base-Base interactions energy: -361.596
where: short stacking energy: -139.333
Base-Backbone interact. energy: -0.086
local terms energy: -130.784794
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -42.726
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -473.411811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.367878 (E_RNA)
where:
Base-Base interactions energy: -344.479
where: short stacking energy: -140.672
Base-Backbone interact. energy: 0.877
local terms energy: -131.765690
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -22.552
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -17.217
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -572.009965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.009965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.051281 (E_RNA)
where:
Base-Base interactions energy: -405.809
where: short stacking energy: -165.455
Base-Backbone interact. energy: -0.001
local terms energy: -166.241655
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -27.314
flat angles C4'-P-C4' energy: -35.276
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -52.633
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: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -562.112362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.112362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.232507 (E_RNA)
where:
Base-Base interactions energy: -401.895
where: short stacking energy: -158.914
Base-Backbone interact. energy: -0.086
local terms energy: -160.251114
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -50.585
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: 227
Temperature: 1.000000
Total energy: -544.920368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.920368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.943888 (E_RNA)
where:
Base-Base interactions energy: -393.130
where: short stacking energy: -151.781
Base-Backbone interact. energy: -0.022
local terms energy: -152.039369
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -23.332
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -542.926046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.926046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.999616 (E_RNA)
where:
Base-Base interactions energy: -385.463
where: short stacking energy: -150.798
Base-Backbone interact. energy: -0.004
local terms energy: -157.532698
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -533.809172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.809172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.136993 (E_RNA)
where:
Base-Base interactions energy: -376.141
where: short stacking energy: -143.639
Base-Backbone interact. energy: -0.494
local terms energy: -157.502074
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -32.533
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -47.334
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -513.194314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.194314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.794656 (E_RNA)
where:
Base-Base interactions energy: -364.491
where: short stacking energy: -139.130
Base-Backbone interact. energy: -0.003
local terms energy: -149.300833
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -28.957
tors. eta vs tors. theta energy: -45.219
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: 9
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -514.597234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.214896 (E_RNA)
where:
Base-Base interactions energy: -367.204
where: short stacking energy: -143.189
Base-Backbone interact. energy: -0.036
local terms energy: -147.974677
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -26.985
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -499.982809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.982809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.481690 (E_RNA)
where:
Base-Base interactions energy: -359.122
where: short stacking energy: -134.869
Base-Backbone interact. energy: -0.077
local terms energy: -141.573794
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -24.708
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -42.884
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -485.480790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.480790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.865126 (E_RNA)
where:
Base-Base interactions energy: -361.274
where: short stacking energy: -142.984
Base-Backbone interact. energy: 0.809
local terms energy: -125.399460
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -11.413
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -43.452
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -491.052415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.052415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.267561 (E_RNA)
where:
Base-Base interactions energy: -369.416
where: short stacking energy: -137.520
Base-Backbone interact. energy: -0.038
local terms energy: -121.813315
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -16.035
tors. eta vs tors. theta energy: -44.769
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -569.043366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.043366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.230253 (E_RNA)
where:
Base-Base interactions energy: -405.025
where: short stacking energy: -163.275
Base-Backbone interact. energy: -0.001
local terms energy: -164.203580
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -31.466
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -51.963
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: 228
Temperature: 0.950000
Total energy: -553.697594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.697594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.099488 (E_RNA)
where:
Base-Base interactions energy: -398.590
where: short stacking energy: -157.858
Base-Backbone interact. energy: -0.001
local terms energy: -155.508790
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -49.296
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: 3, replica: 2
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -543.871395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.871395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.355603 (E_RNA)
where:
Base-Base interactions energy: -390.268
where: short stacking energy: -151.811
Base-Backbone interact. energy: -0.144
local terms energy: -153.943424
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -44.420
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -534.067885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.335370 (E_RNA)
where:
Base-Base interactions energy: -393.100
where: short stacking energy: -152.073
Base-Backbone interact. energy: -0.016
local terms energy: -141.219671
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -24.161
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -45.393
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: 6
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -538.054508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.054508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.346905 (E_RNA)
where:
Base-Base interactions energy: -388.991
where: short stacking energy: -151.983
Base-Backbone interact. energy: -0.006
local terms energy: -149.350512
where:
bonds (distance) C4'-P energy: -16.634
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -50.329
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: 7
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -527.798361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.798361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.082803 (E_RNA)
where:
Base-Base interactions energy: -385.340
where: short stacking energy: -154.005
Base-Backbone interact. energy: -0.005
local terms energy: -142.738217
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -17.966
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -519.272398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.272398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.759309 (E_RNA)
where:
Base-Base interactions energy: -373.212
where: short stacking energy: -139.444
Base-Backbone interact. energy: -0.585
local terms energy: -146.511710
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -505.707219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.707219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.214536 (E_RNA)
where:
Base-Base interactions energy: -365.798
where: short stacking energy: -140.313
Base-Backbone interact. energy: -0.065
local terms energy: -140.368539
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -39.051
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -492.531302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.531302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.308000 (E_RNA)
where:
Base-Base interactions energy: -346.568
where: short stacking energy: -134.096
Base-Backbone interact. energy: -0.063
local terms energy: -147.557117
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -43.735
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -483.891749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.891749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.145760 (E_RNA)
where:
Base-Base interactions energy: -349.325
where: short stacking energy: -132.945
Base-Backbone interact. energy: -0.002
local terms energy: -134.817932
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -41.614
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: 1, replica: 10
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -565.021565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.021565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.648951 (E_RNA)
where:
Base-Base interactions energy: -399.561
where: short stacking energy: -156.580
Base-Backbone interact. energy: -0.006
local terms energy: -166.081628
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -36.497
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -48.029
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: 2, replica: 3
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -563.316843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.316843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.587844 (E_RNA)
where:
Base-Base interactions energy: -397.724
where: short stacking energy: -163.448
Base-Backbone interact. energy: -0.013
local terms energy: -165.850541
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -46.743
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: 2
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -548.698010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.698010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.914723 (E_RNA)
where:
Base-Base interactions energy: -389.802
where: short stacking energy: -152.939
Base-Backbone interact. energy: -0.016
local terms energy: -159.097151
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -50.054
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: 6
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -535.585614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.585614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.821539 (E_RNA)
where:
Base-Base interactions energy: -377.192
where: short stacking energy: -146.130
Base-Backbone interact. energy: -0.037
local terms energy: -158.592444
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -43.267
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: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -532.358876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.358876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.667842 (E_RNA)
where:
Base-Base interactions energy: -388.906
where: short stacking energy: -155.456
Base-Backbone interact. energy: -0.159
local terms energy: -143.602809
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -44.970
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: 1
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -519.804209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.804209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.504991 (E_RNA)
where:
Base-Base interactions energy: -379.147
where: short stacking energy: -146.087
Base-Backbone interact. energy: -0.009
local terms energy: -141.467389
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -520.607714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.607714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.207479 (E_RNA)
where:
Base-Base interactions energy: -376.970
where: short stacking energy: -145.092
Base-Backbone interact. energy: -0.045
local terms energy: -144.192041
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -46.072
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: 8, replica: 5
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -498.187288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.667046 (E_RNA)
where:
Base-Base interactions energy: -357.590
where: short stacking energy: -129.032
Base-Backbone interact. energy: -0.007
local terms energy: -141.070279
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -25.267
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -40.772
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: 9, replica: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -509.467549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.467549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.483963 (E_RNA)
where:
Base-Base interactions energy: -370.447
where: short stacking energy: -144.150
Base-Backbone interact. energy: -0.721
local terms energy: -138.343164
where:
bonds (distance) C4'-P energy: -16.907
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -476.884238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.884238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.248574 (E_RNA)
where:
Base-Base interactions energy: -340.288
where: short stacking energy: -125.241
Base-Backbone interact. energy: -0.195
local terms energy: -136.765747
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -23.089
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -43.104
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: 1, replica: 10
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -576.307279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.307279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.372932 (E_RNA)
where:
Base-Base interactions energy: -416.112
where: short stacking energy: -165.556
Base-Backbone interact. energy: -0.004
local terms energy: -160.648649
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -52.241
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -550.422385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.422385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.507783 (E_RNA)
where:
Base-Base interactions energy: -394.798
where: short stacking energy: -150.493
Base-Backbone interact. energy: -0.013
local terms energy: -155.696683
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -48.858
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: 230
Temperature: 1.000000
Total energy: -542.700886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.779729 (E_RNA)
where:
Base-Base interactions energy: -387.580
where: short stacking energy: -150.424
Base-Backbone interact. energy: -0.575
local terms energy: -154.624865
where:
bonds (distance) C4'-P energy: -28.904
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -44.763
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: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -543.195028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.195028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.516961 (E_RNA)
where:
Base-Base interactions energy: -388.631
where: short stacking energy: -148.549
Base-Backbone interact. energy: -0.001
local terms energy: -154.885549
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -46.066
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -521.430771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.430771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.743163 (E_RNA)
where:
Base-Base interactions energy: -375.543
where: short stacking energy: -143.518
Base-Backbone interact. energy: -0.286
local terms energy: -145.914016
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -523.057795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.057795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.471863 (E_RNA)
where:
Base-Base interactions energy: -376.296
where: short stacking energy: -145.980
Base-Backbone interact. energy: -0.021
local terms energy: -147.154406
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -44.462
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -515.221313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.221313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.972566 (E_RNA)
where:
Base-Base interactions energy: -366.675
where: short stacking energy: -147.594
Base-Backbone interact. energy: -0.007
local terms energy: -149.290592
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -33.642
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -46.296
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: 5
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -487.105179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.105179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.715643 (E_RNA)
where:
Base-Base interactions energy: -357.822
where: short stacking energy: -140.345
Base-Backbone interact. energy: -0.045
local terms energy: -132.848178
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -22.543
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -45.256
Dist. restrs. and SS energy: 3.610 (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: 4
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -491.725976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.725976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.006974 (E_RNA)
where:
Base-Base interactions energy: -346.093
where: short stacking energy: -124.555
Base-Backbone interact. energy: -0.303
local terms energy: -145.610566
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -26.597
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -41.926
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: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -494.190443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.145778 (E_RNA)
where:
Base-Base interactions energy: -362.895
where: short stacking energy: -146.999
Base-Backbone interact. energy: -0.025
local terms energy: -135.111925
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -567.023602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.023602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.400211 (E_RNA)
where:
Base-Base interactions energy: -401.044
where: short stacking energy: -164.560
Base-Backbone interact. energy: -0.002
local terms energy: -166.354465
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -50.788
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: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -557.926884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.926884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.165517 (E_RNA)
where:
Base-Base interactions energy: -400.756
where: short stacking energy: -159.222
Base-Backbone interact. energy: -0.156
local terms energy: -157.253228
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -51.561
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: 231
Temperature: 1.000000
Total energy: -557.550393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.550393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.727358 (E_RNA)
where:
Base-Base interactions energy: -395.831
where: short stacking energy: -156.034
Base-Backbone interact. energy: -0.141
local terms energy: -161.756135
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -46.541
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: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -534.101473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.101473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.544472 (E_RNA)
where:
Base-Base interactions energy: -378.092
where: short stacking energy: -148.006
Base-Backbone interact. energy: -0.723
local terms energy: -155.729972
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -26.202
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -49.561
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -527.674472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.674472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.913418 (E_RNA)
where:
Base-Base interactions energy: -383.485
where: short stacking energy: -151.442
Base-Backbone interact. energy: -0.079
local terms energy: -144.364016
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 0.239 (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: 7
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -521.962250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.962250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.702621 (E_RNA)
where:
Base-Base interactions energy: -375.937
where: short stacking energy: -140.986
Base-Backbone interact. energy: -0.003
local terms energy: -146.762782
where:
bonds (distance) C4'-P energy: -20.161
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -512.039517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.039517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.268166 (E_RNA)
where:
Base-Base interactions energy: -377.273
where: short stacking energy: -143.947
Base-Backbone interact. energy: -0.595
local terms energy: -134.400139
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -26.730
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -42.479
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -477.546458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.546458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.721964 (E_RNA)
where:
Base-Base interactions energy: -350.811
where: short stacking energy: -133.114
Base-Backbone interact. energy: -0.015
local terms energy: -129.569878
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -23.661
tors. eta vs tors. theta energy: -38.150
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -489.440931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.440931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.639859 (E_RNA)
where:
Base-Base interactions energy: -359.778
where: short stacking energy: -135.522
Base-Backbone interact. energy: -0.067
local terms energy: -129.794519
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -20.150
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -40.244
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -492.035058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.035058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.325795 (E_RNA)
where:
Base-Base interactions energy: -358.875
where: short stacking energy: -136.725
Base-Backbone interact. energy: -0.001
local terms energy: -133.449970
where:
bonds (distance) C4'-P energy: -24.607
bonds (distance) P-C4' energy: -21.993
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -43.181
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: 1, replica: 10
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -562.797880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.018723 (E_RNA)
where:
Base-Base interactions energy: -398.602
where: short stacking energy: -155.833
Base-Backbone interact. energy: -0.001
local terms energy: -164.415755
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -29.921
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -50.403
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: 6
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -552.684338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.684338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.745724 (E_RNA)
where:
Base-Base interactions energy: -388.346
where: short stacking energy: -152.371
Base-Backbone interact. energy: -0.001
local terms energy: -164.398710
where:
bonds (distance) C4'-P energy: -31.746
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -48.521
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: 2
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -549.905294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.905294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.046661 (E_RNA)
where:
Base-Base interactions energy: -392.814
where: short stacking energy: -152.645
Base-Backbone interact. energy: -0.046
local terms energy: -157.186648
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -548.390973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.390973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.855396 (E_RNA)
where:
Base-Base interactions energy: -391.977
where: short stacking energy: -150.520
Base-Backbone interact. energy: -0.037
local terms energy: -156.841113
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -47.037
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -524.603042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.841381 (E_RNA)
where:
Base-Base interactions energy: -368.365
where: short stacking energy: -141.966
Base-Backbone interact. energy: -0.576
local terms energy: -155.899962
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -47.048
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: 1
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -510.228452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.228452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.312770 (E_RNA)
where:
Base-Base interactions energy: -374.042
where: short stacking energy: -143.017
Base-Backbone interact. energy: -0.235
local terms energy: -136.035869
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -43.734
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: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -507.520392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.520392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.635869 (E_RNA)
where:
Base-Base interactions energy: -369.075
where: short stacking energy: -142.180
Base-Backbone interact. energy: -0.005
local terms energy: -138.555863
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -492.616578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.616578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.803743 (E_RNA)
where:
Base-Base interactions energy: -353.703
where: short stacking energy: -144.642
Base-Backbone interact. energy: -0.055
local terms energy: -141.643690
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -44.322
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -503.838390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.838390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.230608 (E_RNA)
where:
Base-Base interactions energy: -365.085
where: short stacking energy: -137.179
Base-Backbone interact. energy: -0.201
local terms energy: -138.944560
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -21.843
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -45.817
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: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -484.064917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.064917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.633024 (E_RNA)
where:
Base-Base interactions energy: -356.761
where: short stacking energy: -134.869
Base-Backbone interact. energy: -0.713
local terms energy: -127.158537
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -19.120
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -44.457
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -566.779338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.779338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.967472 (E_RNA)
where:
Base-Base interactions energy: -395.096
where: short stacking energy: -159.299
Base-Backbone interact. energy: -0.005
local terms energy: -171.866322
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -34.958
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -50.560
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: 2
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -560.326710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.326710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.545104 (E_RNA)
where:
Base-Base interactions energy: -404.726
where: short stacking energy: -163.213
Base-Backbone interact. energy: -0.003
local terms energy: -155.815361
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -46.442
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: 6
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -549.917464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.917464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.410913 (E_RNA)
where:
Base-Base interactions energy: -386.948
where: short stacking energy: -150.966
Base-Backbone interact. energy: -0.001
local terms energy: -163.580716
where:
bonds (distance) C4'-P energy: -30.708
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -535.751667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.751667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.940705 (E_RNA)
where:
Base-Base interactions energy: -377.398
where: short stacking energy: -145.058
Base-Backbone interact. energy: -0.005
local terms energy: -158.537008
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -45.932
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: 233
Temperature: 1.100000
Total energy: -524.868258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.868258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.169398 (E_RNA)
where:
Base-Base interactions energy: -381.232
where: short stacking energy: -150.385
Base-Backbone interact. energy: -0.225
local terms energy: -143.711892
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -49.102
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: 8
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -510.949951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.949951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.249017 (E_RNA)
where:
Base-Base interactions energy: -370.780
where: short stacking energy: -138.609
Base-Backbone interact. energy: -0.098
local terms energy: -140.371611
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -43.754
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -516.446790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.446790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.102915 (E_RNA)
where:
Base-Base interactions energy: -376.301
where: short stacking energy: -147.867
Base-Backbone interact. energy: -0.003
local terms energy: -140.798704
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -25.665
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -44.756
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: 8, replica: 5
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -499.583043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.583043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.123767 (E_RNA)
where:
Base-Base interactions energy: -360.361
where: short stacking energy: -136.798
Base-Backbone interact. energy: -0.029
local terms energy: -140.477768
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -43.483
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -506.312319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.312319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.433808 (E_RNA)
where:
Base-Base interactions energy: -376.347
where: short stacking energy: -145.741
Base-Backbone interact. energy: -0.011
local terms energy: -130.186902
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -15.003
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -46.496
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -491.375349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.375349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.693070 (E_RNA)
where:
Base-Base interactions energy: -355.775
where: short stacking energy: -141.086
Base-Backbone interact. energy: -0.002
local terms energy: -135.916519
where:
bonds (distance) C4'-P energy: -19.156
bonds (distance) P-C4' energy: -19.898
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -45.215
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -568.130154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.130154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.167534 (E_RNA)
where:
Base-Base interactions energy: -401.307
where: short stacking energy: -155.846
Base-Backbone interact. energy: -0.020
local terms energy: -166.840100
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -29.070
tors. eta vs tors. theta energy: -49.598
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: 2
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -553.084004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.084004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.414825 (E_RNA)
where:
Base-Base interactions energy: -394.240
where: short stacking energy: -154.523
Base-Backbone interact. energy: -0.018
local terms energy: -159.157462
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -46.901
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: 3, replica: 7
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -551.528979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.044118 (E_RNA)
where:
Base-Base interactions energy: -401.895
where: short stacking energy: -157.210
Base-Backbone interact. energy: -0.005
local terms energy: -150.144268
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -23.322
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -45.666
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: 234
Temperature: 1.050000
Total energy: -534.814071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.814071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.069986 (E_RNA)
where:
Base-Base interactions energy: -384.509
where: short stacking energy: -153.872
Base-Backbone interact. energy: -0.002
local terms energy: -151.086430
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -48.832
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -529.492894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.492894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.025751 (E_RNA)
where:
Base-Base interactions energy: -385.864
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.015
local terms energy: -144.147030
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -46.871
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: 3
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -525.445076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.445076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.766944 (E_RNA)
where:
Base-Base interactions energy: -383.437
where: short stacking energy: -153.708
Base-Backbone interact. energy: -0.002
local terms energy: -143.599603
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -48.853
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -521.591379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.591379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.855831 (E_RNA)
where:
Base-Base interactions energy: -377.843
where: short stacking energy: -142.822
Base-Backbone interact. energy: -0.002
local terms energy: -145.159433
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -26.750
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -504.184848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.184848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.498284 (E_RNA)
where:
Base-Base interactions energy: -366.100
where: short stacking energy: -142.891
Base-Backbone interact. energy: -0.037
local terms energy: -138.361997
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -27.059
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -45.071
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: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -500.079629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.079629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.806637 (E_RNA)
where:
Base-Base interactions energy: -366.666
where: short stacking energy: -138.542
Base-Backbone interact. energy: -0.104
local terms energy: -134.036082
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -457.796365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.796365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.389287 (E_RNA)
where:
Base-Base interactions energy: -331.619
where: short stacking energy: -128.019
Base-Backbone interact. energy: -0.131
local terms energy: -127.639676
where:
bonds (distance) C4'-P energy: -13.857
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -27.281
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -40.804
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -554.133339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.133339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.315850 (E_RNA)
where:
Base-Base interactions energy: -393.177
where: short stacking energy: -153.962
Base-Backbone interact. energy: -0.001
local terms energy: -161.137209
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -551.618633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.618633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.245341 (E_RNA)
where:
Base-Base interactions energy: -396.490
where: short stacking energy: -161.878
Base-Backbone interact. energy: -0.004
local terms energy: -155.752045
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -48.013
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: 3, replica: 2
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -551.444288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.444288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.567074 (E_RNA)
where:
Base-Base interactions energy: -397.911
where: short stacking energy: -160.040
Base-Backbone interact. energy: -0.001
local terms energy: -153.655339
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -50.297
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -545.389331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.803753 (E_RNA)
where:
Base-Base interactions energy: -399.536
where: short stacking energy: -153.124
Base-Backbone interact. energy: -0.001
local terms energy: -146.267153
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -48.741
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -532.568638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.568638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.995574 (E_RNA)
where:
Base-Base interactions energy: -378.530
where: short stacking energy: -152.696
Base-Backbone interact. energy: -0.218
local terms energy: -154.247701
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -46.152
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -529.465523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.465523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.057559 (E_RNA)
where:
Base-Base interactions energy: -372.806
where: short stacking energy: -149.065
Base-Backbone interact. energy: -0.112
local terms energy: -157.139622
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -33.593
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -520.755400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.755400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.113108 (E_RNA)
where:
Base-Base interactions energy: -369.392
where: short stacking energy: -147.433
Base-Backbone interact. energy: -0.002
local terms energy: -151.719627
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -24.935
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -487.240745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.240745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.131584 (E_RNA)
where:
Base-Base interactions energy: -350.252
where: short stacking energy: -130.485
Base-Backbone interact. energy: -0.437
local terms energy: -139.593684
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -42.981
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -495.867967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.867967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.034085 (E_RNA)
where:
Base-Base interactions energy: -358.388
where: short stacking energy: -131.055
Base-Backbone interact. energy: 3.203
local terms energy: -140.849649
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -43.664
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: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -495.956158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.956158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.174827 (E_RNA)
where:
Base-Base interactions energy: -364.782
where: short stacking energy: -139.783
Base-Backbone interact. energy: -1.112
local terms energy: -134.372350
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -45.145
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.092 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -563.624743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.624743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.955560 (E_RNA)
where:
Base-Base interactions energy: -401.420
where: short stacking energy: -160.999
Base-Backbone interact. energy: 0.052
local terms energy: -162.592641
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -557.140707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.140707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.587572 (E_RNA)
where:
Base-Base interactions energy: -401.059
where: short stacking energy: -157.943
Base-Backbone interact. energy: -0.001
local terms energy: -156.527311
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -49.437
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: 6
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -540.277495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.277495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.490544 (E_RNA)
where:
Base-Base interactions energy: -392.087
where: short stacking energy: -157.380
Base-Backbone interact. energy: -0.199
local terms energy: -148.512641
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -537.444930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.444930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.166328 (E_RNA)
where:
Base-Base interactions energy: -385.979
where: short stacking energy: -151.405
Base-Backbone interact. energy: -0.029
local terms energy: -152.158093
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -32.198
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -44.847
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -532.385158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.631559 (E_RNA)
where:
Base-Base interactions energy: -389.716
where: short stacking energy: -150.684
Base-Backbone interact. energy: -0.170
local terms energy: -142.745674
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -538.975504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.277652 (E_RNA)
where:
Base-Base interactions energy: -384.206
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.043
local terms energy: -155.028586
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -505.231364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.231364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.522713 (E_RNA)
where:
Base-Base interactions energy: -363.928
where: short stacking energy: -145.301
Base-Backbone interact. energy: -0.102
local terms energy: -141.493168
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -23.603
flat angles C4'-P-C4' energy: -27.946
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -46.257
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -504.698683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.698683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.310327 (E_RNA)
where:
Base-Base interactions energy: -367.317
where: short stacking energy: -141.964
Base-Backbone interact. energy: -0.002
local terms energy: -137.992179
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -43.884
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: 9, replica: 9
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -497.572614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.572614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.888116 (E_RNA)
where:
Base-Base interactions energy: -365.171
where: short stacking energy: -140.740
Base-Backbone interact. energy: -0.336
local terms energy: -132.644766
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -26.563
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -44.373
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -496.866244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.342337 (E_RNA)
where:
Base-Base interactions energy: -353.504
where: short stacking energy: -132.426
Base-Backbone interact. energy: -0.166
local terms energy: -144.039698
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -43.918
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -566.932595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.932595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.171781 (E_RNA)
where:
Base-Base interactions energy: -395.861
where: short stacking energy: -154.872
Base-Backbone interact. energy: -0.000
local terms energy: -171.309928
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -34.455
flat angles C4'-P-C4' energy: -32.851
flat angles P-C4'-P energy: -27.572
tors. eta vs tors. theta energy: -45.922
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: 7
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -552.544150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.842273 (E_RNA)
where:
Base-Base interactions energy: -392.322
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.001
local terms energy: -160.519730
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -51.530
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -542.368455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.368455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.569694 (E_RNA)
where:
Base-Base interactions energy: -394.275
where: short stacking energy: -155.347
Base-Backbone interact. energy: -0.001
local terms energy: -148.293239
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -21.556
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -47.628
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: 2
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -535.943032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.943032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.424779 (E_RNA)
where:
Base-Base interactions energy: -380.321
where: short stacking energy: -152.489
Base-Backbone interact. energy: -0.287
local terms energy: -155.817522
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -537.021297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.021297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.103504 (E_RNA)
where:
Base-Base interactions energy: -388.072
where: short stacking energy: -154.267
Base-Backbone interact. energy: -0.004
local terms energy: -149.027683
where:
bonds (distance) C4'-P energy: -23.965
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -33.765
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -49.396
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -528.824239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.824239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.981019 (E_RNA)
where:
Base-Base interactions energy: -381.178
where: short stacking energy: -143.424
Base-Backbone interact. energy: -0.256
local terms energy: -147.547681
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -25.809
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -43.395
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -523.012852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.012852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.218307 (E_RNA)
where:
Base-Base interactions energy: -381.328
where: short stacking energy: -146.664
Base-Backbone interact. energy: -0.001
local terms energy: -141.889646
where:
bonds (distance) C4'-P energy: -12.314
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -49.070
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: 8, replica: 4
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -499.657999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.657999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.074695 (E_RNA)
where:
Base-Base interactions energy: -361.674
where: short stacking energy: -145.319
Base-Backbone interact. energy: -0.004
local terms energy: -138.397131
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -42.193
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -483.167634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.711040 (E_RNA)
where:
Base-Base interactions energy: -355.302
where: short stacking energy: -131.742
Base-Backbone interact. energy: -0.012
local terms energy: -128.397306
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -25.655
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -38.534
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: 10, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -490.836223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.836223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.138864 (E_RNA)
where:
Base-Base interactions energy: -366.672
where: short stacking energy: -150.195
Base-Backbone interact. energy: -0.011
local terms energy: -126.011336
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: -43.375
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -558.793738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.793738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.873018 (E_RNA)
where:
Base-Base interactions energy: -400.692
where: short stacking energy: -161.159
Base-Backbone interact. energy: -0.002
local terms energy: -158.178687
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -48.889
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -560.467449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.467449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.585345 (E_RNA)
where:
Base-Base interactions energy: -394.881
where: short stacking energy: -161.151
Base-Backbone interact. energy: -0.001
local terms energy: -165.703351
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -51.021
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: 2
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -545.675478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.675478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.051369 (E_RNA)
where:
Base-Base interactions energy: -387.206
where: short stacking energy: -155.858
Base-Backbone interact. energy: -0.001
local terms energy: -158.844099
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -26.951
tors. eta vs tors. theta energy: -48.576
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -527.107566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.107566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.259821 (E_RNA)
where:
Base-Base interactions energy: -384.581
where: short stacking energy: -156.397
Base-Backbone interact. energy: -0.144
local terms energy: -142.844117
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -24.216
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -535.242631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.242631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.473679 (E_RNA)
where:
Base-Base interactions energy: -376.206
where: short stacking energy: -142.996
Base-Backbone interact. energy: -0.019
local terms energy: -159.248524
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -540.145337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.145337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.320661 (E_RNA)
where:
Base-Base interactions energy: -379.820
where: short stacking energy: -145.100
Base-Backbone interact. energy: -0.002
local terms energy: -160.498747
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -34.439
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -45.251
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: 3
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -518.444486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.444486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.869568 (E_RNA)
where:
Base-Base interactions energy: -367.430
where: short stacking energy: -144.119
Base-Backbone interact. energy: -0.074
local terms energy: -151.364925
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -45.561
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -516.898574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.898574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.407101 (E_RNA)
where:
Base-Base interactions energy: -375.249
where: short stacking energy: -143.679
Base-Backbone interact. energy: -0.035
local terms energy: -142.122747
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -503.791641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.791641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.362650 (E_RNA)
where:
Base-Base interactions energy: -375.008
where: short stacking energy: -142.095
Base-Backbone interact. energy: -0.145
local terms energy: -129.209657
where:
bonds (distance) C4'-P energy: -24.792
bonds (distance) P-C4' energy: -13.085
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -40.316
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -457.728187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.906128 (E_RNA)
where:
Base-Base interactions energy: -337.754
where: short stacking energy: -113.707
Base-Backbone interact. energy: 2.239
local terms energy: -122.390801
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -21.446
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -34.676
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: 1, replica: 7
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -565.770046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.770046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.142815 (E_RNA)
where:
Base-Base interactions energy: -399.096
where: short stacking energy: -157.703
Base-Backbone interact. energy: -0.049
local terms energy: -166.998390
where:
bonds (distance) C4'-P energy: -29.385
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -561.710341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.710341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.906589 (E_RNA)
where:
Base-Base interactions energy: -398.684
where: short stacking energy: -162.029
Base-Backbone interact. energy: -0.001
local terms energy: -163.221651
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -33.654
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -49.517
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: 2
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -553.608458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.608458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.788990 (E_RNA)
where:
Base-Base interactions energy: -390.331
where: short stacking energy: -153.864
Base-Backbone interact. energy: -0.157
local terms energy: -163.551785
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -46.302
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -546.590225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.878347 (E_RNA)
where:
Base-Base interactions energy: -395.456
where: short stacking energy: -150.616
Base-Backbone interact. energy: -0.004
local terms energy: -152.816848
where:
bonds (distance) C4'-P energy: -24.501
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -518.122580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.122580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.611034 (E_RNA)
where:
Base-Base interactions energy: -375.559
where: short stacking energy: -144.963
Base-Backbone interact. energy: -0.011
local terms energy: -143.199682
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -521.166299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.448692 (E_RNA)
where:
Base-Base interactions energy: -375.142
where: short stacking energy: -143.077
Base-Backbone interact. energy: -0.013
local terms energy: -146.294468
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -48.576
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -534.432158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.826140 (E_RNA)
where:
Base-Base interactions energy: -377.807
where: short stacking energy: -150.896
Base-Backbone interact. energy: -0.002
local terms energy: -157.017188
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -49.440
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -505.637241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.637241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.004745 (E_RNA)
where:
Base-Base interactions energy: -361.753
where: short stacking energy: -141.018
Base-Backbone interact. energy: -0.196
local terms energy: -144.055789
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -34.540
flat angles C4'-P-C4' energy: -28.792
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -47.203
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: 4
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -503.608586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.608586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.977087 (E_RNA)
where:
Base-Base interactions energy: -371.814
where: short stacking energy: -140.957
Base-Backbone interact. energy: -0.089
local terms energy: -134.566288
where:
bonds (distance) C4'-P energy: -22.723
bonds (distance) P-C4' energy: -23.991
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -40.532
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -454.631254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.631254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.854111 (E_RNA)
where:
Base-Base interactions energy: -341.807
where: short stacking energy: -118.203
Base-Backbone interact. energy: -0.037
local terms energy: -113.010625
where:
bonds (distance) C4'-P energy: -14.437
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -41.939
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: 1, replica: 7
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -576.357252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.357252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.590679 (E_RNA)
where:
Base-Base interactions energy: -410.945
where: short stacking energy: -167.147
Base-Backbone interact. energy: -0.001
local terms energy: -165.645526
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -51.087
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -559.273896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.273896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.351808 (E_RNA)
where:
Base-Base interactions energy: -399.372
where: short stacking energy: -158.784
Base-Backbone interact. energy: -0.126
local terms energy: -161.377745
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -540.616702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.616702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.977525 (E_RNA)
where:
Base-Base interactions energy: -379.314
where: short stacking energy: -153.190
Base-Backbone interact. energy: -0.002
local terms energy: -161.769701
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -26.106
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -547.433421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.433421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.424248 (E_RNA)
where:
Base-Base interactions energy: -383.994
where: short stacking energy: -159.942
Base-Backbone interact. energy: -0.002
local terms energy: -164.972965
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -48.638
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -524.849860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.849860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.064231 (E_RNA)
where:
Base-Base interactions energy: -376.216
where: short stacking energy: -149.465
Base-Backbone interact. energy: -0.001
local terms energy: -148.847139
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -43.119
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -519.798861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.286839 (E_RNA)
where:
Base-Base interactions energy: -373.417
where: short stacking energy: -138.934
Base-Backbone interact. energy: -0.228
local terms energy: -149.445831
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -17.859
tors. eta vs tors. theta energy: -45.613
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -506.600109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.600109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.384279 (E_RNA)
where:
Base-Base interactions energy: -360.410
where: short stacking energy: -134.130
Base-Backbone interact. energy: -0.037
local terms energy: -146.937798
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -46.181
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: 8, replica: 8
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -521.447132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.019740 (E_RNA)
where:
Base-Base interactions energy: -378.108
where: short stacking energy: -144.328
Base-Backbone interact. energy: 0.056
local terms energy: -143.967581
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -28.201
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -43.550
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: 9, replica: 9
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -463.882542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.882542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.211165 (E_RNA)
where:
Base-Base interactions energy: -347.484
where: short stacking energy: -128.144
Base-Backbone interact. energy: -0.024
local terms energy: -116.702364
where:
bonds (distance) C4'-P energy: -20.525
bonds (distance) P-C4' energy: -16.014
flat angles C4'-P-C4' energy: -22.413
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -39.830
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -503.792632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.792632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.067635 (E_RNA)
where:
Base-Base interactions energy: -377.521
where: short stacking energy: -148.015
Base-Backbone interact. energy: -0.002
local terms energy: -127.297062
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -45.877
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -567.865126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.170171 (E_RNA)
where:
Base-Base interactions energy: -406.154
where: short stacking energy: -165.902
Base-Backbone interact. energy: -0.536
local terms energy: -161.480785
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -556.397625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.397625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.584434 (E_RNA)
where:
Base-Base interactions energy: -398.045
where: short stacking energy: -155.613
Base-Backbone interact. energy: -0.123
local terms energy: -158.416282
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -46.824
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: 10
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -555.991994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.261163 (E_RNA)
where:
Base-Base interactions energy: -397.063
where: short stacking energy: -162.135
Base-Backbone interact. energy: -0.010
local terms energy: -159.187943
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -48.373
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -543.505801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.505801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.196290 (E_RNA)
where:
Base-Base interactions energy: -389.673
where: short stacking energy: -153.007
Base-Backbone interact. energy: -0.041
local terms energy: -155.346080
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -46.084
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -519.771458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.771458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.989670 (E_RNA)
where:
Base-Base interactions energy: -378.719
where: short stacking energy: -150.378
Base-Backbone interact. energy: -0.000
local terms energy: -141.269850
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -520.412755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.412755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.125293 (E_RNA)
where:
Base-Base interactions energy: -367.515
where: short stacking energy: -144.116
Base-Backbone interact. energy: -0.002
local terms energy: -153.608001
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -504.063156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.063156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.211577 (E_RNA)
where:
Base-Base interactions energy: -369.102
where: short stacking energy: -132.989
Base-Backbone interact. energy: -0.062
local terms energy: -135.047564
where:
bonds (distance) C4'-P energy: -21.660
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -43.461
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -516.560023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.560023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.885465 (E_RNA)
where:
Base-Base interactions energy: -369.863
where: short stacking energy: -142.461
Base-Backbone interact. energy: -0.001
local terms energy: -147.021458
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -443.109495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.109495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.499964 (E_RNA)
where:
Base-Base interactions energy: -321.801
where: short stacking energy: -124.217
Base-Backbone interact. energy: 0.164
local terms energy: -124.442201
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -31.480
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -493.904867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.904867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.976421 (E_RNA)
where:
Base-Base interactions energy: -355.053
where: short stacking energy: -141.830
Base-Backbone interact. energy: -0.031
local terms energy: -141.892315
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -40.358
Dist. restrs. and SS energy: 3.072 (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: 2
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -556.024898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.024898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.364480 (E_RNA)
where:
Base-Base interactions energy: -404.242
where: short stacking energy: -162.580
Base-Backbone interact. energy: -0.049
local terms energy: -152.562722
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -49.190
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -567.920924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.920924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.040912 (E_RNA)
where:
Base-Base interactions energy: -406.399
where: short stacking energy: -160.195
Base-Backbone interact. energy: -0.468
local terms energy: -161.173859
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -49.834
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: 1
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -552.947360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.947360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.145558 (E_RNA)
where:
Base-Base interactions energy: -388.418
where: short stacking energy: -152.082
Base-Backbone interact. energy: -0.002
local terms energy: -164.725655
where:
bonds (distance) C4'-P energy: -28.831
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -28.623
tors. eta vs tors. theta energy: -45.382
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: 10
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -554.144686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.144686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.426976 (E_RNA)
where:
Base-Base interactions energy: -385.213
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.001
local terms energy: -169.212251
where:
bonds (distance) C4'-P energy: -33.853
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -527.888959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.888959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.935656 (E_RNA)
where:
Base-Base interactions energy: -380.641
where: short stacking energy: -157.111
Base-Backbone interact. energy: -0.001
local terms energy: -147.294179
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -18.909
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -49.038
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: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -526.283525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.283525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.683465 (E_RNA)
where:
Base-Base interactions energy: -378.181
where: short stacking energy: -153.687
Base-Backbone interact. energy: -0.010
local terms energy: -149.544092
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -31.209
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -46.051
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -508.012658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.012658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.186002 (E_RNA)
where:
Base-Base interactions energy: -369.624
where: short stacking energy: -144.650
Base-Backbone interact. energy: -0.158
local terms energy: -138.403908
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -24.355
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -515.098840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.098840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.745089 (E_RNA)
where:
Base-Base interactions energy: -367.678
where: short stacking energy: -143.027
Base-Backbone interact. energy: -0.006
local terms energy: -148.134461
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -45.104
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -491.966172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.966172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.001427 (E_RNA)
where:
Base-Base interactions energy: -355.897
where: short stacking energy: -135.436
Base-Backbone interact. energy: -0.077
local terms energy: -136.027935
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -22.557
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -45.561
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -421.513257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.513257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.223758 (E_RNA)
where:
Base-Base interactions energy: -311.025
where: short stacking energy: -117.817
Base-Backbone interact. energy: -0.659
local terms energy: -111.540129
where:
bonds (distance) C4'-P energy: -25.053
bonds (distance) P-C4' energy: -16.845
flat angles C4'-P-C4' energy: -16.221
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -35.746
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -551.746265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.746265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.988232 (E_RNA)
where:
Base-Base interactions energy: -385.663
where: short stacking energy: -150.468
Base-Backbone interact. energy: -0.005
local terms energy: -166.320906
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -31.081
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -46.569
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: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -551.376199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.376199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.519259 (E_RNA)
where:
Base-Base interactions energy: -387.457
where: short stacking energy: -152.154
Base-Backbone interact. energy: -0.340
local terms energy: -163.722079
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -551.205480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.205480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.441716 (E_RNA)
where:
Base-Base interactions energy: -400.944
where: short stacking energy: -158.087
Base-Backbone interact. energy: -0.127
local terms energy: -150.371542
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -548.732241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.732241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.868675 (E_RNA)
where:
Base-Base interactions energy: -386.256
where: short stacking energy: -155.608
Base-Backbone interact. energy: -0.001
local terms energy: -162.612287
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -49.127
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -537.036751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.036751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.322455 (E_RNA)
where:
Base-Base interactions energy: -390.434
where: short stacking energy: -151.838
Base-Backbone interact. energy: -0.001
local terms energy: -146.887224
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -48.867
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: 243
Temperature: 1.150000
Total energy: -524.154859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.154859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.339990 (E_RNA)
where:
Base-Base interactions energy: -374.939
where: short stacking energy: -145.618
Base-Backbone interact. energy: 0.330
local terms energy: -149.731149
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -44.832
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: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -508.483911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.483911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.809467 (E_RNA)
where:
Base-Base interactions energy: -370.312
where: short stacking energy: -141.258
Base-Backbone interact. energy: -0.002
local terms energy: -138.495248
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -19.273
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -43.641
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: 5
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -498.931200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.931200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.776211 (E_RNA)
where:
Base-Base interactions energy: -354.521
where: short stacking energy: -136.678
Base-Backbone interact. energy: -0.038
local terms energy: -145.217548
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -42.402
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -508.266340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.266340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.714862 (E_RNA)
where:
Base-Base interactions energy: -373.764
where: short stacking energy: -145.029
Base-Backbone interact. energy: -0.001
local terms energy: -134.949165
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -431.447580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.797486 (E_RNA)
where:
Base-Base interactions energy: -319.106
where: short stacking energy: -127.566
Base-Backbone interact. energy: -0.042
local terms energy: -114.649745
where:
bonds (distance) C4'-P energy: -23.608
bonds (distance) P-C4' energy: -17.753
flat angles C4'-P-C4' energy: -22.842
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -36.652
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -556.757151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.757151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.826739 (E_RNA)
where:
Base-Base interactions energy: -398.603
where: short stacking energy: -156.497
Base-Backbone interact. energy: -0.011
local terms energy: -158.212777
where:
bonds (distance) C4'-P energy: -20.062
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -27.705
tors. eta vs tors. theta energy: -45.559
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: 7
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -548.692235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.692235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.028137 (E_RNA)
where:
Base-Base interactions energy: -391.776
where: short stacking energy: -152.798
Base-Backbone interact. energy: -0.041
local terms energy: -157.211469
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -562.257052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.257052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.405379 (E_RNA)
where:
Base-Base interactions energy: -403.722
where: short stacking energy: -157.140
Base-Backbone interact. energy: -0.007
local terms energy: -158.676773
where:
bonds (distance) C4'-P energy: -23.666
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -51.200
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -545.184214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.411851 (E_RNA)
where:
Base-Base interactions energy: -388.242
where: short stacking energy: -152.686
Base-Backbone interact. energy: -0.001
local terms energy: -157.239637
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -526.239055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.239055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.419766 (E_RNA)
where:
Base-Base interactions energy: -382.571
where: short stacking energy: -152.023
Base-Backbone interact. energy: -0.013
local terms energy: -143.836489
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -47.949
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: 6
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -534.288448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.722460 (E_RNA)
where:
Base-Base interactions energy: -394.439
where: short stacking energy: -156.712
Base-Backbone interact. energy: -0.004
local terms energy: -140.279583
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -24.221
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -48.805
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: 5
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -510.028226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.028226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.242360 (E_RNA)
where:
Base-Base interactions energy: -375.996
where: short stacking energy: -141.054
Base-Backbone interact. energy: -0.031
local terms energy: -134.860610
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -18.838
tors. eta vs tors. theta energy: -44.622
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -516.780768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.112365 (E_RNA)
where:
Base-Base interactions energy: -372.139
where: short stacking energy: -145.855
Base-Backbone interact. energy: -0.023
local terms energy: -144.949899
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -24.004
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -490.591518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.591518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.764947 (E_RNA)
where:
Base-Base interactions energy: -357.308
where: short stacking energy: -141.798
Base-Backbone interact. energy: -0.051
local terms energy: -133.413183
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -501.907008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.339396 (E_RNA)
where:
Base-Base interactions energy: -372.714
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.002
local terms energy: -129.623066
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -556.782234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.782234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.861520 (E_RNA)
where:
Base-Base interactions energy: -395.196
where: short stacking energy: -154.881
Base-Backbone interact. energy: -0.241
local terms energy: -161.424864
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -548.166324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.166324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.435232 (E_RNA)
where:
Base-Base interactions energy: -383.405
where: short stacking energy: -152.657
Base-Backbone interact. energy: -0.032
local terms energy: -164.997965
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -36.837
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -46.600
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -552.253914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.253914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.705705 (E_RNA)
where:
Base-Base interactions energy: -389.157
where: short stacking energy: -157.971
Base-Backbone interact. energy: -0.000
local terms energy: -163.547919
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -34.905
flat angles P-C4'-P energy: -25.629
tors. eta vs tors. theta energy: -50.657
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -534.847530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.847530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.418864 (E_RNA)
where:
Base-Base interactions energy: -382.271
where: short stacking energy: -149.823
Base-Backbone interact. energy: -0.012
local terms energy: -153.458688
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -41.329
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -533.123245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.123245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.613887 (E_RNA)
where:
Base-Base interactions energy: -381.011
where: short stacking energy: -154.594
Base-Backbone interact. energy: -0.002
local terms energy: -152.601070
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -48.714
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: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -537.716926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.716926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.952452 (E_RNA)
where:
Base-Base interactions energy: -379.321
where: short stacking energy: -152.689
Base-Backbone interact. energy: -0.046
local terms energy: -158.585050
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -51.122
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: 6
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -515.154790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.154790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.309302 (E_RNA)
where:
Base-Base interactions energy: -374.448
where: short stacking energy: -148.072
Base-Backbone interact. energy: -0.278
local terms energy: -140.582859
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -21.201
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -496.591202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.591202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.849537 (E_RNA)
where:
Base-Base interactions energy: -354.354
where: short stacking energy: -130.645
Base-Backbone interact. energy: 0.248
local terms energy: -143.500478
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -42.735
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -497.241199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.701657 (E_RNA)
where:
Base-Base interactions energy: -362.013
where: short stacking energy: -144.354
Base-Backbone interact. energy: -0.030
local terms energy: -135.658192
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -498.559795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.559795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.047046 (E_RNA)
where:
Base-Base interactions energy: -362.884
where: short stacking energy: -138.709
Base-Backbone interact. energy: -0.022
local terms energy: -136.140634
where:
bonds (distance) C4'-P energy: -21.495
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -46.297
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: 1, replica: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -545.344311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.744019 (E_RNA)
where:
Base-Base interactions energy: -388.622
where: short stacking energy: -149.208
Base-Backbone interact. energy: -0.153
local terms energy: -156.969878
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -44.190
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: 2
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -549.716179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.716179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.787077 (E_RNA)
where:
Base-Base interactions energy: -385.169
where: short stacking energy: -150.849
Base-Backbone interact. energy: -0.099
local terms energy: -164.519329
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -49.334
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: 1
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -545.239607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.239607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.726453 (E_RNA)
where:
Base-Base interactions energy: -390.884
where: short stacking energy: -154.516
Base-Backbone interact. energy: -0.005
local terms energy: -156.224880
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.487 (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: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -548.608514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.608514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.194201 (E_RNA)
where:
Base-Base interactions energy: -389.339
where: short stacking energy: -159.288
Base-Backbone interact. energy: -0.416
local terms energy: -159.439529
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -51.745
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -533.291126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.291126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.451534 (E_RNA)
where:
Base-Base interactions energy: -389.749
where: short stacking energy: -155.613
Base-Backbone interact. energy: 0.319
local terms energy: -144.020864
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -524.299053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.299053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.530683 (E_RNA)
where:
Base-Base interactions energy: -379.543
where: short stacking energy: -143.742
Base-Backbone interact. energy: -0.004
local terms energy: -144.983429
where:
bonds (distance) C4'-P energy: -21.270
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -48.575
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: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -513.622273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.622273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.774156 (E_RNA)
where:
Base-Base interactions energy: -368.947
where: short stacking energy: -145.826
Base-Backbone interact. energy: -0.002
local terms energy: -144.825601
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -13.787
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -46.993
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -497.902574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.902574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.422050 (E_RNA)
where:
Base-Base interactions energy: -364.929
where: short stacking energy: -136.976
Base-Backbone interact. energy: -0.011
local terms energy: -133.481680
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -22.707
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -41.437
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -517.864226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.864226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.341791 (E_RNA)
where:
Base-Base interactions energy: -366.659
where: short stacking energy: -139.968
Base-Backbone interact. energy: 1.992
local terms energy: -153.674638
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -46.674
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: 10, replica: 8
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -483.891129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.891129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.245727 (E_RNA)
where:
Base-Base interactions energy: -354.197
where: short stacking energy: -135.533
Base-Backbone interact. energy: -0.090
local terms energy: -129.958745
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -23.233
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -43.869
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -540.449546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.449546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.496741 (E_RNA)
where:
Base-Base interactions energy: -396.076
where: short stacking energy: -154.148
Base-Backbone interact. energy: 0.307
local terms energy: -144.727779
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -24.841
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -43.467
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -558.663691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.663691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.813926 (E_RNA)
where:
Base-Base interactions energy: -398.407
where: short stacking energy: -159.839
Base-Backbone interact. energy: -0.002
local terms energy: -160.404447
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -52.656
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -539.545380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.094019 (E_RNA)
where:
Base-Base interactions energy: -386.773
where: short stacking energy: -151.951
Base-Backbone interact. energy: -0.073
local terms energy: -153.248255
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -34.092
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -45.367
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -536.587907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.587907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.849826 (E_RNA)
where:
Base-Base interactions energy: -395.845
where: short stacking energy: -162.373
Base-Backbone interact. energy: -0.048
local terms energy: -140.956427
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -48.501
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -530.069066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.069066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.485602 (E_RNA)
where:
Base-Base interactions energy: -379.361
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.005
local terms energy: -151.120255
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -47.728
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: 9
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -521.930340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.930340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.165201 (E_RNA)
where:
Base-Base interactions energy: -380.430
where: short stacking energy: -151.446
Base-Backbone interact. energy: -0.425
local terms energy: -142.309665
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -45.911
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -512.674184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.674184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.865659 (E_RNA)
where:
Base-Base interactions energy: -373.354
where: short stacking energy: -142.692
Base-Backbone interact. energy: -0.075
local terms energy: -140.548693
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -523.810300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.810300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.239482 (E_RNA)
where:
Base-Base interactions energy: -380.287
where: short stacking energy: -145.735
Base-Backbone interact. energy: -0.039
local terms energy: -143.913913
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -19.023
tors. eta vs tors. theta energy: -48.472
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -491.505722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.505722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.033362 (E_RNA)
where:
Base-Base interactions energy: -351.822
where: short stacking energy: -132.603
Base-Backbone interact. energy: 1.563
local terms energy: -141.774653
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -38.634
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: 8
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -487.341041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.341041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.475202 (E_RNA)
where:
Base-Base interactions energy: -354.283
where: short stacking energy: -139.550
Base-Backbone interact. energy: -0.227
local terms energy: -135.964730
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -45.317
Dist. restrs. and SS energy: 3.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -547.530265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.530265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.833826 (E_RNA)
where:
Base-Base interactions energy: -385.039
where: short stacking energy: -154.329
Base-Backbone interact. energy: -0.003
local terms energy: -162.791512
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -557.084562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.084562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.255073 (E_RNA)
where:
Base-Base interactions energy: -395.733
where: short stacking energy: -148.839
Base-Backbone interact. energy: -0.001
local terms energy: -161.520656
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -547.696637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.696637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.992276 (E_RNA)
where:
Base-Base interactions energy: -389.161
where: short stacking energy: -153.540
Base-Backbone interact. energy: -0.000
local terms energy: -158.830935
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -532.401420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.401420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.483514 (E_RNA)
where:
Base-Base interactions energy: -390.059
where: short stacking energy: -153.117
Base-Backbone interact. energy: -0.114
local terms energy: -142.310008
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -45.048
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: 9
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -523.707957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.707957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.236351 (E_RNA)
where:
Base-Base interactions energy: -375.357
where: short stacking energy: -147.730
Base-Backbone interact. energy: -0.003
local terms energy: -148.987597
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -24.928
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -539.730008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.730008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.732793 (E_RNA)
where:
Base-Base interactions energy: -395.960
where: short stacking energy: -156.361
Base-Backbone interact. energy: -0.002
local terms energy: -145.032726
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -518.196497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.196497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.552994 (E_RNA)
where:
Base-Base interactions energy: -368.441
where: short stacking energy: -144.709
Base-Backbone interact. energy: -0.005
local terms energy: -150.107127
where:
bonds (distance) C4'-P energy: -26.011
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -46.680
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: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -514.721789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.721789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.994004 (E_RNA)
where:
Base-Base interactions energy: -372.000
where: short stacking energy: -137.530
Base-Backbone interact. energy: -0.004
local terms energy: -142.990171
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -26.382
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -44.461
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -495.375570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.375570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.602457 (E_RNA)
where:
Base-Base interactions energy: -358.766
where: short stacking energy: -140.705
Base-Backbone interact. energy: -0.004
local terms energy: -141.738244
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.906 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -490.785836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.785836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.584247 (E_RNA)
where:
Base-Base interactions energy: -351.880
where: short stacking energy: -141.434
Base-Backbone interact. energy: -0.015
local terms energy: -139.689447
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -43.912
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -559.856631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.856631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.969132 (E_RNA)
where:
Base-Base interactions energy: -399.075
where: short stacking energy: -154.000
Base-Backbone interact. energy: -0.284
local terms energy: -160.610521
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -49.296
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: 2
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -556.323346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.323346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.416002 (E_RNA)
where:
Base-Base interactions energy: -393.532
where: short stacking energy: -154.014
Base-Backbone interact. energy: -0.015
local terms energy: -162.868601
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -32.944
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -45.387
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: 1
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -555.030587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.030587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.180562 (E_RNA)
where:
Base-Base interactions energy: -396.577
where: short stacking energy: -155.890
Base-Backbone interact. energy: -0.001
local terms energy: -158.602080
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -46.000
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: 9
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -548.718979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.718979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.970338 (E_RNA)
where:
Base-Base interactions energy: -390.951
where: short stacking energy: -151.387
Base-Backbone interact. energy: -0.240
local terms energy: -157.779783
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -540.093824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.261091 (E_RNA)
where:
Base-Base interactions energy: -388.777
where: short stacking energy: -152.128
Base-Backbone interact. energy: -0.003
local terms energy: -151.481160
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -44.803
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -528.080365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.607272 (E_RNA)
where:
Base-Base interactions energy: -384.782
where: short stacking energy: -150.979
Base-Backbone interact. energy: -0.031
local terms energy: -143.793410
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -522.241540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.241540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.482082 (E_RNA)
where:
Base-Base interactions energy: -372.970
where: short stacking energy: -143.583
Base-Backbone interact. energy: -0.100
local terms energy: -149.412401
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -20.911
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -47.497
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: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -511.997458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.997458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.254513 (E_RNA)
where:
Base-Base interactions energy: -370.990
where: short stacking energy: -142.745
Base-Backbone interact. energy: -0.042
local terms energy: -141.222739
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -45.691
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -488.257425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.257425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.786813 (E_RNA)
where:
Base-Base interactions energy: -357.679
where: short stacking energy: -135.676
Base-Backbone interact. energy: -0.067
local terms energy: -131.349720
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -24.138
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -42.972
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -465.278657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.278657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.018150 (E_RNA)
where:
Base-Base interactions energy: -347.247
where: short stacking energy: -132.418
Base-Backbone interact. energy: -0.238
local terms energy: -121.533337
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -23.983
flat angles P-C4'-P energy: -11.747
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -569.101694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.204379 (E_RNA)
where:
Base-Base interactions energy: -401.996
where: short stacking energy: -164.467
Base-Backbone interact. energy: -0.001
local terms energy: -167.207573
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -563.115601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.115601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.313432 (E_RNA)
where:
Base-Base interactions energy: -400.621
where: short stacking energy: -160.058
Base-Backbone interact. energy: -0.155
local terms energy: -163.711663
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -25.488
tors. eta vs tors. theta energy: -52.434
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -557.989274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.989274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.246608 (E_RNA)
where:
Base-Base interactions energy: -399.884
where: short stacking energy: -156.150
Base-Backbone interact. energy: -0.002
local terms energy: -158.393899
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -24.361
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -47.475
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -539.806191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.806191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.234034 (E_RNA)
where:
Base-Base interactions energy: -383.853
where: short stacking energy: -148.846
Base-Backbone interact. energy: -0.025
local terms energy: -156.355478
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -33.277
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -533.159663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.159663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.689424 (E_RNA)
where:
Base-Base interactions energy: -374.602
where: short stacking energy: -147.247
Base-Backbone interact. energy: 0.759
local terms energy: -159.846329
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -516.334206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.299135 (E_RNA)
where:
Base-Base interactions energy: -367.272
where: short stacking energy: -151.077
Base-Backbone interact. energy: -0.003
local terms energy: -150.791255
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -20.067
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -47.568
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -511.377835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.377835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.128436 (E_RNA)
where:
Base-Base interactions energy: -369.458
where: short stacking energy: -143.834
Base-Backbone interact. energy: -0.002
local terms energy: -142.668955
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -46.385
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: 5
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -508.365423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.365423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.676776 (E_RNA)
where:
Base-Base interactions energy: -370.564
where: short stacking energy: -145.155
Base-Backbone interact. energy: -0.002
local terms energy: -138.537516
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -45.545
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -515.321881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.321881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.639139 (E_RNA)
where:
Base-Base interactions energy: -374.232
where: short stacking energy: -147.105
Base-Backbone interact. energy: -0.005
local terms energy: -141.402799
where:
bonds (distance) C4'-P energy: -26.725
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -46.486
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: 10, replica: 6
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -505.963118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.963118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.095591 (E_RNA)
where:
Base-Base interactions energy: -367.745
where: short stacking energy: -137.643
Base-Backbone interact. energy: -0.004
local terms energy: -138.678867
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -42.759
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -567.530823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.960305 (E_RNA)
where:
Base-Base interactions energy: -401.120
where: short stacking energy: -157.389
Base-Backbone interact. energy: -0.000
local terms energy: -166.840202
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -29.517
tors. eta vs tors. theta energy: -52.109
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: 2
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -559.025536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.025536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.213603 (E_RNA)
where:
Base-Base interactions energy: -399.125
where: short stacking energy: -155.356
Base-Backbone interact. energy: -0.041
local terms energy: -160.047270
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -539.816106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.816106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.948692 (E_RNA)
where:
Base-Base interactions energy: -383.661
where: short stacking energy: -155.755
Base-Backbone interact. energy: -0.024
local terms energy: -156.263805
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -31.197
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -546.799847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.799847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.217156 (E_RNA)
where:
Base-Base interactions energy: -390.452
where: short stacking energy: -152.499
Base-Backbone interact. energy: -0.003
local terms energy: -156.762681
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -50.106
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: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -536.774775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.167144 (E_RNA)
where:
Base-Base interactions energy: -383.088
where: short stacking energy: -155.621
Base-Backbone interact. energy: -0.048
local terms energy: -154.556280
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -50.647
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -541.008004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.008004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.716383 (E_RNA)
where:
Base-Base interactions energy: -391.982
where: short stacking energy: -152.092
Base-Backbone interact. energy: -0.010
local terms energy: -149.723892
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -50.303
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: 7
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -513.019015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.019015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.356453 (E_RNA)
where:
Base-Base interactions energy: -372.842
where: short stacking energy: -143.468
Base-Backbone interact. energy: -0.587
local terms energy: -140.405598
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -500.347722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.787155 (E_RNA)
where:
Base-Base interactions energy: -364.972
where: short stacking energy: -142.343
Base-Backbone interact. energy: -0.238
local terms energy: -135.577255
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -40.669
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -494.442770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.442770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.423960 (E_RNA)
where:
Base-Base interactions energy: -352.034
where: short stacking energy: -137.660
Base-Backbone interact. energy: -0.100
local terms energy: -143.733937
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -42.619
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -497.188984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.188984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.900460 (E_RNA)
where:
Base-Base interactions energy: -359.479
where: short stacking energy: -134.159
Base-Backbone interact. energy: -0.204
local terms energy: -138.217643
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -568.906894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.011276 (E_RNA)
where:
Base-Base interactions energy: -409.552
where: short stacking energy: -163.754
Base-Backbone interact. energy: -0.042
local terms energy: -159.444781
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -24.004
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -47.562
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -557.097375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.283007 (E_RNA)
where:
Base-Base interactions energy: -394.346
where: short stacking energy: -153.390
Base-Backbone interact. energy: -0.001
local terms energy: -162.935799
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -33.986
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -49.235
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: 10
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -554.150554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.150554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.346841 (E_RNA)
where:
Base-Base interactions energy: -394.851
where: short stacking energy: -157.292
Base-Backbone interact. energy: -0.003
local terms energy: -159.492898
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -26.529
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -537.472502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.472502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.657867 (E_RNA)
where:
Base-Base interactions energy: -382.502
where: short stacking energy: -147.393
Base-Backbone interact. energy: -0.006
local terms energy: -155.150092
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -535.949974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.949974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.136769 (E_RNA)
where:
Base-Base interactions energy: -374.574
where: short stacking energy: -144.411
Base-Backbone interact. energy: -0.328
local terms energy: -161.234545
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -49.809
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -530.884924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.884924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.322889 (E_RNA)
where:
Base-Base interactions energy: -371.328
where: short stacking energy: -146.554
Base-Backbone interact. energy: -0.010
local terms energy: -159.985166
where:
bonds (distance) C4'-P energy: -34.114
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -500.815129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.815129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.016228 (E_RNA)
where:
Base-Base interactions energy: -363.169
where: short stacking energy: -134.032
Base-Backbone interact. energy: -0.003
local terms energy: -137.844431
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -22.610
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -42.056
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: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -510.150576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.150576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.430168 (E_RNA)
where:
Base-Base interactions energy: -364.494
where: short stacking energy: -139.513
Base-Backbone interact. energy: -0.001
local terms energy: -145.935726
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -501.224167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.390310 (E_RNA)
where:
Base-Base interactions energy: -372.992
where: short stacking energy: -143.785
Base-Backbone interact. energy: -0.008
local terms energy: -129.222743
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -14.055
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -478.612903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.612903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.392915 (E_RNA)
where:
Base-Base interactions energy: -350.144
where: short stacking energy: -136.154
Base-Backbone interact. energy: -0.472
local terms energy: -129.749183
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -45.669
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -563.687944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.687944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.849422 (E_RNA)
where:
Base-Base interactions energy: -401.760
where: short stacking energy: -158.913
Base-Backbone interact. energy: -0.043
local terms energy: -162.045750
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -48.678
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: 10
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -552.059258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.059258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.148837 (E_RNA)
where:
Base-Base interactions energy: -394.551
where: short stacking energy: -154.854
Base-Backbone interact. energy: -0.001
local terms energy: -157.596558
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -45.933
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: 3
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -561.006350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.006350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.385136 (E_RNA)
where:
Base-Base interactions energy: -396.356
where: short stacking energy: -158.699
Base-Backbone interact. energy: -0.000
local terms energy: -165.029168
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -32.471
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -537.283061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.733191 (E_RNA)
where:
Base-Base interactions energy: -376.127
where: short stacking energy: -143.831
Base-Backbone interact. energy: -0.546
local terms energy: -161.060604
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -526.179902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.179902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.506149 (E_RNA)
where:
Base-Base interactions energy: -375.177
where: short stacking energy: -147.206
Base-Backbone interact. energy: -0.282
local terms energy: -151.047309
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -43.669
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: 4
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -531.665346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.665346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.043556 (E_RNA)
where:
Base-Base interactions energy: -376.113
where: short stacking energy: -142.265
Base-Backbone interact. energy: -0.588
local terms energy: -155.341778
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -43.745
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -478.363166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.363166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.111342 (E_RNA)
where:
Base-Base interactions energy: -345.977
where: short stacking energy: -133.190
Base-Backbone interact. energy: -0.001
local terms energy: -133.132732
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -22.019
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -40.155
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: 8, replica: 7
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -510.285757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.285757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.794693 (E_RNA)
where:
Base-Base interactions energy: -366.887
where: short stacking energy: -141.307
Base-Backbone interact. energy: -0.295
local terms energy: -143.613195
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -499.960758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.522501 (E_RNA)
where:
Base-Base interactions energy: -353.635
where: short stacking energy: -132.063
Base-Backbone interact. energy: -0.013
local terms energy: -146.874593
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -45.247
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -480.728914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.728914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.090788 (E_RNA)
where:
Base-Base interactions energy: -364.584
where: short stacking energy: -135.660
Base-Backbone interact. energy: -0.126
local terms energy: -116.380840
where:
bonds (distance) C4'-P energy: -10.541
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -14.694
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -568.580566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.580566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.651769 (E_RNA)
where:
Base-Base interactions energy: -407.615
where: short stacking energy: -159.991
Base-Backbone interact. energy: -0.001
local terms energy: -161.210420
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -562.540558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.540558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.628701 (E_RNA)
where:
Base-Base interactions energy: -395.908
where: short stacking energy: -156.527
Base-Backbone interact. energy: -0.043
local terms energy: -166.678172
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -27.783
tors. eta vs tors. theta energy: -48.428
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: 1
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -548.055470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.055470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.624866 (E_RNA)
where:
Base-Base interactions energy: -397.750
where: short stacking energy: -153.026
Base-Backbone interact. energy: -0.313
local terms energy: -150.562190
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -541.982684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.213649 (E_RNA)
where:
Base-Base interactions energy: -383.915
where: short stacking energy: -148.135
Base-Backbone interact. energy: -0.005
local terms energy: -158.293362
where:
bonds (distance) C4'-P energy: -33.536
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -45.675
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: 254
Temperature: 1.100000
Total energy: -534.306096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.306096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.628545 (E_RNA)
where:
Base-Base interactions energy: -383.830
where: short stacking energy: -152.631
Base-Backbone interact. energy: -0.768
local terms energy: -150.030920
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -544.947117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.947117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.256943 (E_RNA)
where:
Base-Base interactions energy: -387.874
where: short stacking energy: -152.227
Base-Backbone interact. energy: -0.000
local terms energy: -157.382347
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -47.527
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: 7
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -515.967286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.967286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.494541 (E_RNA)
where:
Base-Base interactions energy: -382.356
where: short stacking energy: -149.727
Base-Backbone interact. energy: -0.022
local terms energy: -134.116436
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -503.281562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.281562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.610958 (E_RNA)
where:
Base-Base interactions energy: -362.205
where: short stacking energy: -146.723
Base-Backbone interact. energy: -0.004
local terms energy: -141.401959
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -25.209
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -42.372
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -512.693262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.693262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.246039 (E_RNA)
where:
Base-Base interactions energy: -374.614
where: short stacking energy: -142.715
Base-Backbone interact. energy: -0.834
local terms energy: -137.798338
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -23.041
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -44.436
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -484.697553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.697553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.009359 (E_RNA)
where:
Base-Base interactions energy: -358.443
where: short stacking energy: -136.809
Base-Backbone interact. energy: 3.152
local terms energy: -134.754863
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -19.297
tors. eta vs tors. theta energy: -41.556
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -564.276804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.276804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.505096 (E_RNA)
where:
Base-Base interactions energy: -409.556
where: short stacking energy: -169.210
Base-Backbone interact. energy: -0.002
local terms energy: -154.947749
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -48.378
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: 10
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -555.978267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.978267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.068423 (E_RNA)
where:
Base-Base interactions energy: -392.318
where: short stacking energy: -158.295
Base-Backbone interact. energy: -0.004
local terms energy: -163.746868
where:
bonds (distance) C4'-P energy: -32.473
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -50.842
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -549.797194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.475050 (E_RNA)
where:
Base-Base interactions energy: -394.762
where: short stacking energy: -155.949
Base-Backbone interact. energy: -0.010
local terms energy: -155.702552
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -49.267
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: 4, replica: 3
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -548.092304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.372892 (E_RNA)
where:
Base-Base interactions energy: -398.534
where: short stacking energy: -157.464
Base-Backbone interact. energy: -0.212
local terms energy: -149.627558
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -535.346164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.346164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.636133 (E_RNA)
where:
Base-Base interactions energy: -374.278
where: short stacking energy: -151.207
Base-Backbone interact. energy: -0.003
local terms energy: -161.355386
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -29.642
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -26.900
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -518.183063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.183063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.703921 (E_RNA)
where:
Base-Base interactions energy: -377.553
where: short stacking energy: -141.094
Base-Backbone interact. energy: -0.004
local terms energy: -141.316130
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -517.868652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.868652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.399154 (E_RNA)
where:
Base-Base interactions energy: -380.447
where: short stacking energy: -149.066
Base-Backbone interact. energy: -0.101
local terms energy: -137.851616
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -25.601
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -17.910
tors. eta vs tors. theta energy: -44.203
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: 8
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -505.819232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.819232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.689294 (E_RNA)
where:
Base-Base interactions energy: -359.029
where: short stacking energy: -139.130
Base-Backbone interact. energy: -0.027
local terms energy: -147.742541
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -41.884
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -514.606052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.606052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.991860 (E_RNA)
where:
Base-Base interactions energy: -370.020
where: short stacking energy: -147.543
Base-Backbone interact. energy: -0.056
local terms energy: -144.915924
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -24.359
tors. eta vs tors. theta energy: -42.185
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -499.629951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.629951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.057200 (E_RNA)
where:
Base-Base interactions energy: -369.629
where: short stacking energy: -141.537
Base-Backbone interact. energy: -0.386
local terms energy: -130.042923
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -22.388
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -42.010
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: 1, replica: 10
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -570.563319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.563319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.878080 (E_RNA)
where:
Base-Base interactions energy: -401.915
where: short stacking energy: -160.991
Base-Backbone interact. energy: -0.003
local terms energy: -168.960621
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -52.166
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: 2
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -565.040937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.040937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.268353 (E_RNA)
where:
Base-Base interactions energy: -395.472
where: short stacking energy: -157.677
Base-Backbone interact. energy: -0.005
local terms energy: -169.791565
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -28.357
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -548.921267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.921267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.327470 (E_RNA)
where:
Base-Base interactions energy: -389.459
where: short stacking energy: -148.753
Base-Backbone interact. energy: -0.247
local terms energy: -159.622084
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -48.164
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: 4, replica: 3
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -535.627577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.627577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.922991 (E_RNA)
where:
Base-Base interactions energy: -386.140
where: short stacking energy: -151.741
Base-Backbone interact. energy: -0.008
local terms energy: -149.775237
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -46.987
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: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -533.840546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.265328 (E_RNA)
where:
Base-Base interactions energy: -385.048
where: short stacking energy: -151.629
Base-Backbone interact. energy: -0.009
local terms energy: -149.208715
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -46.659
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: 4
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -527.989756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.989756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.253239 (E_RNA)
where:
Base-Base interactions energy: -382.449
where: short stacking energy: -152.224
Base-Backbone interact. energy: -0.123
local terms energy: -145.681059
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -510.733863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.733863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.130661 (E_RNA)
where:
Base-Base interactions energy: -372.236
where: short stacking energy: -145.113
Base-Backbone interact. energy: -0.009
local terms energy: -138.885606
where:
bonds (distance) C4'-P energy: -21.563
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -42.738
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: 8, replica: 9
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -488.766751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.304691 (E_RNA)
where:
Base-Base interactions energy: -363.113
where: short stacking energy: -140.960
Base-Backbone interact. energy: -0.002
local terms energy: -126.807342
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -23.253
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -42.907
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -477.432741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.432741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.541111 (E_RNA)
where:
Base-Base interactions energy: -340.667
where: short stacking energy: -133.540
Base-Backbone interact. energy: 0.884
local terms energy: -138.758139
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -44.339
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -483.066019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.066019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.202891 (E_RNA)
where:
Base-Base interactions energy: -353.049
where: short stacking energy: -137.461
Base-Backbone interact. energy: -0.005
local terms energy: -130.149014
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -45.888
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: 1, replica: 10
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -576.907968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.907968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.034488 (E_RNA)
where:
Base-Base interactions energy: -408.097
where: short stacking energy: -160.481
Base-Backbone interact. energy: -0.797
local terms energy: -168.140366
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -26.123
tors. eta vs tors. theta energy: -50.735
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -554.929630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.122571 (E_RNA)
where:
Base-Base interactions energy: -392.530
where: short stacking energy: -154.371
Base-Backbone interact. energy: -0.007
local terms energy: -162.585844
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -48.014
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: 3, replica: 2
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -546.239625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.239625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.398724 (E_RNA)
where:
Base-Base interactions energy: -393.670
where: short stacking energy: -155.799
Base-Backbone interact. energy: -0.315
local terms energy: -153.922236
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -43.630
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -546.806912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.806912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.022811 (E_RNA)
where:
Base-Base interactions energy: -389.861
where: short stacking energy: -156.663
Base-Backbone interact. energy: 0.120
local terms energy: -157.477933
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -540.827897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.827897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.874504 (E_RNA)
where:
Base-Base interactions energy: -383.009
where: short stacking energy: -154.019
Base-Backbone interact. energy: -0.087
local terms energy: -157.778077
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -27.915
tors. eta vs tors. theta energy: -47.858
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: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -523.503796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.628297 (E_RNA)
where:
Base-Base interactions energy: -368.682
where: short stacking energy: -142.919
Base-Backbone interact. energy: -0.170
local terms energy: -154.776960
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -27.858
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -523.716496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.716496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.168668 (E_RNA)
where:
Base-Base interactions energy: -374.402
where: short stacking energy: -147.358
Base-Backbone interact. energy: -0.002
local terms energy: -150.590845
where:
bonds (distance) C4'-P energy: -23.380
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -44.568
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -493.464787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.464787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.134372 (E_RNA)
where:
Base-Base interactions energy: -362.379
where: short stacking energy: -140.820
Base-Backbone interact. energy: 0.398
local terms energy: -132.165110
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -19.813
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -45.559
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -500.715837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.715837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.380255 (E_RNA)
where:
Base-Base interactions energy: -353.321
where: short stacking energy: -135.198
Base-Backbone interact. energy: -0.004
local terms energy: -148.055151
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -44.934
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: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -481.713564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.713564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.534007 (E_RNA)
where:
Base-Base interactions energy: -346.590
where: short stacking energy: -131.227
Base-Backbone interact. energy: -0.011
local terms energy: -136.081470
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -22.732
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -15.590
tors. eta vs tors. theta energy: -44.390
Dist. restrs. and SS energy: 0.820 (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: 10
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -567.054891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.054891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.317062 (E_RNA)
where:
Base-Base interactions energy: -397.727
where: short stacking energy: -158.262
Base-Backbone interact. energy: -0.000
local terms energy: -169.589239
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -49.890
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -555.025059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.257164 (E_RNA)
where:
Base-Base interactions energy: -393.830
where: short stacking energy: -154.349
Base-Backbone interact. energy: -0.009
local terms energy: -161.418194
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -36.096
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -52.075
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: 7
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -544.522433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.522433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.637491 (E_RNA)
where:
Base-Base interactions energy: -389.142
where: short stacking energy: -153.087
Base-Backbone interact. energy: -0.011
local terms energy: -155.484490
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -26.914
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -546.168932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.616348 (E_RNA)
where:
Base-Base interactions energy: -389.461
where: short stacking energy: -152.349
Base-Backbone interact. energy: -0.174
local terms energy: -158.105704
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -34.999
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -540.239145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.239145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.715325 (E_RNA)
where:
Base-Base interactions energy: -378.412
where: short stacking energy: -146.725
Base-Backbone interact. energy: -0.008
local terms energy: -162.294628
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -48.765
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -519.757304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.757304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.357092 (E_RNA)
where:
Base-Base interactions energy: -376.617
where: short stacking energy: -138.222
Base-Backbone interact. energy: -0.054
local terms energy: -143.686382
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -42.219
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: 258
Temperature: 1.200000
Total energy: -500.091161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.091161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.171598 (E_RNA)
where:
Base-Base interactions energy: -369.874
where: short stacking energy: -136.533
Base-Backbone interact. energy: -0.011
local terms energy: -132.353666
where:
bonds (distance) C4'-P energy: -15.202
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -517.796610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.137694 (E_RNA)
where:
Base-Base interactions energy: -373.333
where: short stacking energy: -150.042
Base-Backbone interact. energy: -0.003
local terms energy: -146.661007
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -501.675288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.675288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.733749 (E_RNA)
where:
Base-Base interactions energy: -375.064
where: short stacking energy: -138.058
Base-Backbone interact. energy: -0.011
local terms energy: -126.658588
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -16.690
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -42.429
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: 10, replica: 9
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -504.986281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.986281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.359478 (E_RNA)
where:
Base-Base interactions energy: -357.685
where: short stacking energy: -142.555
Base-Backbone interact. energy: -0.533
local terms energy: -148.783376
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -21.614
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -564.191013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.473756 (E_RNA)
where:
Base-Base interactions energy: -398.822
where: short stacking energy: -157.390
Base-Backbone interact. energy: -0.006
local terms energy: -165.645832
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -34.977
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -46.995
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: 2, replica: 1
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -562.090162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.354600 (E_RNA)
where:
Base-Base interactions energy: -403.524
where: short stacking energy: -159.498
Base-Backbone interact. energy: -0.010
local terms energy: -158.820630
where:
bonds (distance) C4'-P energy: -27.028
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -549.107917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.107917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.421688 (E_RNA)
where:
Base-Base interactions energy: -396.510
where: short stacking energy: -154.454
Base-Backbone interact. energy: -0.001
local terms energy: -152.910898
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -47.947
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: 3
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -546.214206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.214206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.453818 (E_RNA)
where:
Base-Base interactions energy: -393.629
where: short stacking energy: -153.832
Base-Backbone interact. energy: -0.042
local terms energy: -152.783274
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -534.471395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.471395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.338388 (E_RNA)
where:
Base-Base interactions energy: -379.064
where: short stacking energy: -154.333
Base-Backbone interact. energy: -0.001
local terms energy: -156.272815
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -48.266
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: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -521.330323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.330323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.941065 (E_RNA)
where:
Base-Base interactions energy: -367.150
where: short stacking energy: -143.514
Base-Backbone interact. energy: -0.001
local terms energy: -154.790204
where:
bonds (distance) C4'-P energy: -29.385
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -47.729
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: 6
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -501.885287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.885287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.287095 (E_RNA)
where:
Base-Base interactions energy: -367.451
where: short stacking energy: -141.122
Base-Backbone interact. energy: -0.709
local terms energy: -135.244110
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -27.055
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -42.634
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -512.745266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.187352 (E_RNA)
where:
Base-Base interactions energy: -373.870
where: short stacking energy: -152.440
Base-Backbone interact. energy: -0.044
local terms energy: -139.273222
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -46.268
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: 9, replica: 5
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -502.284083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.284083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.660730 (E_RNA)
where:
Base-Base interactions energy: -370.251
where: short stacking energy: -143.898
Base-Backbone interact. energy: -0.011
local terms energy: -132.399640
where:
bonds (distance) C4'-P energy: -20.124
bonds (distance) P-C4' energy: -18.251
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -44.838
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -510.037793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.037793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.415068 (E_RNA)
where:
Base-Base interactions energy: -366.292
where: short stacking energy: -146.444
Base-Backbone interact. energy: -0.008
local terms energy: -145.495241
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -45.075
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -553.857147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.857147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.170339 (E_RNA)
where:
Base-Base interactions energy: -394.813
where: short stacking energy: -158.437
Base-Backbone interact. energy: -0.383
local terms energy: -159.221681
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -560.441440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.441440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.996716 (E_RNA)
where:
Base-Base interactions energy: -395.001
where: short stacking energy: -159.214
Base-Backbone interact. energy: -0.239
local terms energy: -165.756680
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -549.333575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.333575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.707748 (E_RNA)
where:
Base-Base interactions energy: -398.161
where: short stacking energy: -157.522
Base-Backbone interact. energy: -0.012
local terms energy: -152.578282
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -546.559012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.907551 (E_RNA)
where:
Base-Base interactions energy: -384.364
where: short stacking energy: -154.197
Base-Backbone interact. energy: -0.001
local terms energy: -162.542626
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -47.364
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -530.928452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.928452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.560400 (E_RNA)
where:
Base-Base interactions energy: -375.410
where: short stacking energy: -142.908
Base-Backbone interact. energy: -0.055
local terms energy: -156.094976
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -45.416
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: 6, replica: 8
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -525.061149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.061149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.628503 (E_RNA)
where:
Base-Base interactions energy: -379.942
where: short stacking energy: -144.488
Base-Backbone interact. energy: -0.017
local terms energy: -145.669275
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -22.474
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -508.626883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.041384 (E_RNA)
where:
Base-Base interactions energy: -371.927
where: short stacking energy: -141.723
Base-Backbone interact. energy: -0.008
local terms energy: -137.106762
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -41.100
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -501.430956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.009313 (E_RNA)
where:
Base-Base interactions energy: -369.817
where: short stacking energy: -141.213
Base-Backbone interact. energy: -0.163
local terms energy: -132.028687
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -484.995285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.694945 (E_RNA)
where:
Base-Base interactions energy: -353.307
where: short stacking energy: -134.021
Base-Backbone interact. energy: -0.594
local terms energy: -132.492051
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -44.965
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -490.545093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.545093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.896552 (E_RNA)
where:
Base-Base interactions energy: -350.239
where: short stacking energy: -135.992
Base-Backbone interact. energy: -0.050
local terms energy: -140.607515
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -43.443
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: 1, replica: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -571.290581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.290581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.418815 (E_RNA)
where:
Base-Base interactions energy: -409.372
where: short stacking energy: -158.699
Base-Backbone interact. energy: -0.037
local terms energy: -162.009858
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -50.145
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: 261
Temperature: 0.950000
Total energy: -551.771686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.771686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.293641 (E_RNA)
where:
Base-Base interactions energy: -396.571
where: short stacking energy: -159.158
Base-Backbone interact. energy: -0.005
local terms energy: -155.718158
where:
bonds (distance) C4'-P energy: -22.304
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -49.817
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: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -545.347007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.347007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.667100 (E_RNA)
where:
Base-Base interactions energy: -390.463
where: short stacking energy: -156.262
Base-Backbone interact. energy: -0.005
local terms energy: -155.198810
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -548.981328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.981328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.167013 (E_RNA)
where:
Base-Base interactions energy: -391.085
where: short stacking energy: -157.385
Base-Backbone interact. energy: -0.402
local terms energy: -157.783393
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -534.860178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.139381 (E_RNA)
where:
Base-Base interactions energy: -383.696
where: short stacking energy: -147.997
Base-Backbone interact. energy: -0.528
local terms energy: -150.915017
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -46.452
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -517.667540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.667540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.069376 (E_RNA)
where:
Base-Base interactions energy: -362.933
where: short stacking energy: -143.007
Base-Backbone interact. energy: -0.063
local terms energy: -155.073290
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -46.322
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -506.030152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.030152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.375518 (E_RNA)
where:
Base-Base interactions energy: -359.447
where: short stacking energy: -140.450
Base-Backbone interact. energy: -0.001
local terms energy: -146.927568
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -41.968
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: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -502.641911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.641911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.896319 (E_RNA)
where:
Base-Base interactions energy: -346.506
where: short stacking energy: -130.609
Base-Backbone interact. energy: -0.097
local terms energy: -156.293230
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -44.423
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: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -499.377110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.570313 (E_RNA)
where:
Base-Base interactions energy: -357.805
where: short stacking energy: -134.084
Base-Backbone interact. energy: -0.255
local terms energy: -141.509682
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -26.290
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -46.473
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: 10, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -482.594052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.594052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.830381 (E_RNA)
where:
Base-Base interactions energy: -365.525
where: short stacking energy: -139.357
Base-Backbone interact. energy: -0.110
local terms energy: -117.195147
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -16.038
flat angles C4'-P-C4' energy: -24.567
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -41.341
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: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -569.544110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.544110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.897532 (E_RNA)
where:
Base-Base interactions energy: -403.968
where: short stacking energy: -164.509
Base-Backbone interact. energy: -0.003
local terms energy: -165.956498
where:
bonds (distance) C4'-P energy: -31.363
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -26.488
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.353 (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: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -557.136427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.136427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.335021 (E_RNA)
where:
Base-Base interactions energy: -410.270
where: short stacking energy: -166.611
Base-Backbone interact. energy: -0.001
local terms energy: -147.064052
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -23.152
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -49.880
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: 262
Temperature: 1.000000
Total energy: -568.058115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.420242 (E_RNA)
where:
Base-Base interactions energy: -403.759
where: short stacking energy: -161.440
Base-Backbone interact. energy: -0.004
local terms energy: -164.656894
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -49.662
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -537.297485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.297485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.930306 (E_RNA)
where:
Base-Base interactions energy: -379.447
where: short stacking energy: -148.822
Base-Backbone interact. energy: -0.013
local terms energy: -158.470368
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -47.406
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -526.645530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.645530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.070959 (E_RNA)
where:
Base-Base interactions energy: -379.855
where: short stacking energy: -149.458
Base-Backbone interact. energy: -0.002
local terms energy: -147.214540
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -46.504
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: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -530.368490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.448564 (E_RNA)
where:
Base-Base interactions energy: -379.549
where: short stacking energy: -149.754
Base-Backbone interact. energy: -0.002
local terms energy: -150.897012
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -517.613134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.804275 (E_RNA)
where:
Base-Base interactions energy: -369.846
where: short stacking energy: -137.803
Base-Backbone interact. energy: -0.005
local terms energy: -147.953190
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -17.892
tors. eta vs tors. theta energy: -47.604
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -515.878391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.878391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.983474 (E_RNA)
where:
Base-Base interactions energy: -372.213
where: short stacking energy: -141.855
Base-Backbone interact. energy: -0.130
local terms energy: -143.640232
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -21.534
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -47.701
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -506.321286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.321286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.524022 (E_RNA)
where:
Base-Base interactions energy: -364.458
where: short stacking energy: -147.783
Base-Backbone interact. energy: -0.011
local terms energy: -143.054254
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -46.275
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -500.602063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.829459 (E_RNA)
where:
Base-Base interactions energy: -364.659
where: short stacking energy: -139.992
Base-Backbone interact. energy: -0.219
local terms energy: -135.952164
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -46.331
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -560.883128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.883128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.118349 (E_RNA)
where:
Base-Base interactions energy: -399.203
where: short stacking energy: -155.630
Base-Backbone interact. energy: -0.000
local terms energy: -163.005019
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -557.882932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.882932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.959790 (E_RNA)
where:
Base-Base interactions energy: -404.640
where: short stacking energy: -161.098
Base-Backbone interact. energy: -0.538
local terms energy: -152.782262
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -561.103096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.103096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.481942 (E_RNA)
where:
Base-Base interactions energy: -399.300
where: short stacking energy: -164.078
Base-Backbone interact. energy: -0.001
local terms energy: -162.180499
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -24.143
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -52.933
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -548.389916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.389916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.555549 (E_RNA)
where:
Base-Base interactions energy: -388.554
where: short stacking energy: -155.207
Base-Backbone interact. energy: -0.009
local terms energy: -159.992401
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -33.855
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -43.490
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: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -533.214420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.214420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.531862 (E_RNA)
where:
Base-Base interactions energy: -384.923
where: short stacking energy: -148.347
Base-Backbone interact. energy: -0.407
local terms energy: -148.202018
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -513.982984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.681417 (E_RNA)
where:
Base-Base interactions energy: -368.765
where: short stacking energy: -140.705
Base-Backbone interact. energy: -0.046
local terms energy: -145.870341
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -527.876932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.876932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.326003 (E_RNA)
where:
Base-Base interactions energy: -380.384
where: short stacking energy: -153.289
Base-Backbone interact. energy: -0.421
local terms energy: -148.247083
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -504.420301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.420301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.273024 (E_RNA)
where:
Base-Base interactions energy: -366.299
where: short stacking energy: -147.686
Base-Backbone interact. energy: 2.123
local terms energy: -141.097094
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -23.949
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -44.435
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -494.394329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.864033 (E_RNA)
where:
Base-Base interactions energy: -364.521
where: short stacking energy: -139.922
Base-Backbone interact. energy: 3.030
local terms energy: -133.372840
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -13.032
tors. eta vs tors. theta energy: -44.007
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -499.005811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.005811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.396819 (E_RNA)
where:
Base-Base interactions energy: -362.962
where: short stacking energy: -135.246
Base-Backbone interact. energy: -0.005
local terms energy: -136.430362
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -24.171
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -45.402
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: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -562.066301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.066301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.194682 (E_RNA)
where:
Base-Base interactions energy: -401.121
where: short stacking energy: -156.778
Base-Backbone interact. energy: -0.005
local terms energy: -161.068646
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -47.860
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: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -563.532443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.543214 (E_RNA)
where:
Base-Base interactions energy: -397.339
where: short stacking energy: -157.082
Base-Backbone interact. energy: -0.298
local terms energy: -167.395455
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -51.636
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -558.511193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.511193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.345239 (E_RNA)
where:
Base-Base interactions energy: -402.506
where: short stacking energy: -158.183
Base-Backbone interact. energy: -0.002
local terms energy: -156.921096
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -21.325
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -50.928
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -541.069408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.338827 (E_RNA)
where:
Base-Base interactions energy: -390.670
where: short stacking energy: -155.395
Base-Backbone interact. energy: -0.046
local terms energy: -150.623409
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -46.411
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: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -537.830608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.830608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.126969 (E_RNA)
where:
Base-Base interactions energy: -385.404
where: short stacking energy: -151.566
Base-Backbone interact. energy: -0.002
local terms energy: -152.720887
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -520.907756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.907756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.130043 (E_RNA)
where:
Base-Base interactions energy: -374.181
where: short stacking energy: -142.576
Base-Backbone interact. energy: 0.101
local terms energy: -147.050594
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -41.710
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -516.890963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.890963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.566888 (E_RNA)
where:
Base-Base interactions energy: -384.511
where: short stacking energy: -147.330
Base-Backbone interact. energy: -0.138
local terms energy: -132.917760
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -23.066
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -46.349
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -525.193461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.193461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.791947 (E_RNA)
where:
Base-Base interactions energy: -374.904
where: short stacking energy: -154.390
Base-Backbone interact. energy: -0.122
local terms energy: -150.765158
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -51.328
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -497.524004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.524004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.806051 (E_RNA)
where:
Base-Base interactions energy: -356.258
where: short stacking energy: -146.957
Base-Backbone interact. energy: -0.340
local terms energy: -141.208293
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -21.208
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -44.885
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: 10, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -476.738643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.738643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.230203 (E_RNA)
where:
Base-Base interactions energy: -347.431
where: short stacking energy: -133.929
Base-Backbone interact. energy: -0.097
local terms energy: -131.414144
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -21.580
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -42.105
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -571.217829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.558532 (E_RNA)
where:
Base-Base interactions energy: -404.058
where: short stacking energy: -156.246
Base-Backbone interact. energy: -0.246
local terms energy: -167.661916
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -36.696
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -49.155
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -557.335468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.335468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.914428 (E_RNA)
where:
Base-Base interactions energy: -394.402
where: short stacking energy: -161.613
Base-Backbone interact. energy: -0.065
local terms energy: -163.447849
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -48.977
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: 3, replica: 3
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -556.583417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.583417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.810510 (E_RNA)
where:
Base-Base interactions energy: -397.459
where: short stacking energy: -157.403
Base-Backbone interact. energy: -0.003
local terms energy: -161.262743
where:
bonds (distance) C4'-P energy: -32.048
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -47.625
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -538.498476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.698077 (E_RNA)
where:
Base-Base interactions energy: -384.739
where: short stacking energy: -147.265
Base-Backbone interact. energy: -0.003
local terms energy: -154.657900
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -42.640
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -538.971291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.971291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.137394 (E_RNA)
where:
Base-Base interactions energy: -392.074
where: short stacking energy: -154.503
Base-Backbone interact. energy: -0.020
local terms energy: -147.043616
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -521.087148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.087148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.380480 (E_RNA)
where:
Base-Base interactions energy: -366.999
where: short stacking energy: -136.491
Base-Backbone interact. energy: -1.167
local terms energy: -153.214759
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -46.492
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: 4
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -514.859176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.859176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.805931 (E_RNA)
where:
Base-Base interactions energy: -365.995
where: short stacking energy: -143.486
Base-Backbone interact. energy: -0.049
local terms energy: -149.762362
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: -43.178
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: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -512.827874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.827874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.096888 (E_RNA)
where:
Base-Base interactions energy: -369.934
where: short stacking energy: -140.770
Base-Backbone interact. energy: -0.006
local terms energy: -143.157586
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -28.627
flat angles P-C4'-P energy: -17.225
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -497.185765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.185765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.799806 (E_RNA)
where:
Base-Base interactions energy: -369.232
where: short stacking energy: -143.699
Base-Backbone interact. energy: -0.158
local terms energy: -128.410224
where:
bonds (distance) C4'-P energy: -16.029
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -474.039459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.039459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.402889 (E_RNA)
where:
Base-Base interactions energy: -353.238
where: short stacking energy: -131.698
Base-Backbone interact. energy: -0.215
local terms energy: -120.949839
where:
bonds (distance) C4'-P energy: -17.442
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -41.058
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: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -554.465765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.465765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.153218 (E_RNA)
where:
Base-Base interactions energy: -394.504
where: short stacking energy: -161.553
Base-Backbone interact. energy: -0.001
local terms energy: -160.649365
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -574.643838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.643838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.698731 (E_RNA)
where:
Base-Base interactions energy: -401.436
where: short stacking energy: -160.351
Base-Backbone interact. energy: -0.002
local terms energy: -173.261519
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -52.583
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: 8
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -548.084461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.084461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.307201 (E_RNA)
where:
Base-Base interactions energy: -395.766
where: short stacking energy: -158.456
Base-Backbone interact. energy: -0.017
local terms energy: -152.524364
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -47.183
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -535.072685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.072685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.262491 (E_RNA)
where:
Base-Base interactions energy: -384.665
where: short stacking energy: -150.355
Base-Backbone interact. energy: -0.414
local terms energy: -152.102103
where:
bonds (distance) C4'-P energy: -30.902
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -537.531048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.531048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.765211 (E_RNA)
where:
Base-Base interactions energy: -386.883
where: short stacking energy: -155.662
Base-Backbone interact. energy: 0.629
local terms energy: -151.525328
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -48.169
Dist. restrs. and SS energy: 0.234 (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: 10
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -542.867148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.867148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.399474 (E_RNA)
where:
Base-Base interactions energy: -374.766
where: short stacking energy: -150.985
Base-Backbone interact. energy: -0.001
local terms energy: -168.632436
where:
bonds (distance) C4'-P energy: -32.838
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -51.583
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -506.783251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.122364 (E_RNA)
where:
Base-Base interactions energy: -364.350
where: short stacking energy: -135.414
Base-Backbone interact. energy: 0.031
local terms energy: -142.803243
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -42.774
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -519.739019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.739019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.799376 (E_RNA)
where:
Base-Base interactions energy: -376.353
where: short stacking energy: -145.889
Base-Backbone interact. energy: 1.543
local terms energy: -144.989572
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -46.440
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: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -482.678902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.678902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.986015 (E_RNA)
where:
Base-Base interactions energy: -354.462
where: short stacking energy: -134.438
Base-Backbone interact. energy: -0.056
local terms energy: -128.468112
where:
bonds (distance) C4'-P energy: -14.585
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -41.382
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -457.890118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.890118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.325639 (E_RNA)
where:
Base-Base interactions energy: -344.725
where: short stacking energy: -127.860
Base-Backbone interact. energy: -0.055
local terms energy: -113.544823
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -23.810
flat angles P-C4'-P energy: -10.293
tors. eta vs tors. theta energy: -42.918
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -555.799922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.799922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.200477 (E_RNA)
where:
Base-Base interactions energy: -402.091
where: short stacking energy: -161.389
Base-Backbone interact. energy: -0.003
local terms energy: -154.106759
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -47.605
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -558.204974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.204974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.391602 (E_RNA)
where:
Base-Base interactions energy: -392.404
where: short stacking energy: -159.070
Base-Backbone interact. energy: -0.027
local terms energy: -165.961274
where:
bonds (distance) C4'-P energy: -29.825
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -51.361
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -554.889529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.167911 (E_RNA)
where:
Base-Base interactions energy: -382.878
where: short stacking energy: -147.475
Base-Backbone interact. energy: -0.164
local terms energy: -172.125460
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -27.780
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -539.774491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.774491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.185278 (E_RNA)
where:
Base-Base interactions energy: -388.176
where: short stacking energy: -150.313
Base-Backbone interact. energy: -0.210
local terms energy: -152.958952
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -46.381
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -513.693454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.693454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.000262 (E_RNA)
where:
Base-Base interactions energy: -372.740
where: short stacking energy: -146.418
Base-Backbone interact. energy: -0.005
local terms energy: -141.643274
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -523.272843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.272843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.131864 (E_RNA)
where:
Base-Base interactions energy: -377.984
where: short stacking energy: -153.005
Base-Backbone interact. energy: -0.036
local terms energy: -146.218817
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -521.471257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.471257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.744474 (E_RNA)
where:
Base-Base interactions energy: -375.556
where: short stacking energy: -143.958
Base-Backbone interact. energy: -0.273
local terms energy: -146.464453
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -44.076
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -506.982246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.982246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.679624 (E_RNA)
where:
Base-Base interactions energy: -365.244
where: short stacking energy: -136.035
Base-Backbone interact. energy: -0.005
local terms energy: -142.431139
where:
bonds (distance) C4'-P energy: -19.192
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -15.725
tors. eta vs tors. theta energy: -47.427
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: 2
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -514.601376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.601376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.328684 (E_RNA)
where:
Base-Base interactions energy: -374.801
where: short stacking energy: -153.656
Base-Backbone interact. energy: -0.005
local terms energy: -140.610993
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -495.391282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.391282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.729528 (E_RNA)
where:
Base-Base interactions energy: -364.236
where: short stacking energy: -141.088
Base-Backbone interact. energy: -0.125
local terms energy: -131.368424
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -24.214
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -570.940883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.940883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.193300 (E_RNA)
where:
Base-Base interactions energy: -410.106
where: short stacking energy: -160.784
Base-Backbone interact. energy: -0.158
local terms energy: -160.929578
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -552.251878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.251878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.552444 (E_RNA)
where:
Base-Base interactions energy: -398.812
where: short stacking energy: -159.912
Base-Backbone interact. energy: -0.002
local terms energy: -153.937616
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -555.362211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.362211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.592389 (E_RNA)
where:
Base-Base interactions energy: -401.231
where: short stacking energy: -159.842
Base-Backbone interact. energy: -0.001
local terms energy: -154.359910
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -28.969
tors. eta vs tors. theta energy: -47.851
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: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -546.616840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.616840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.861919 (E_RNA)
where:
Base-Base interactions energy: -389.469
where: short stacking energy: -153.713
Base-Backbone interact. energy: -0.287
local terms energy: -157.106197
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -50.159
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -527.727604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.727604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.843286 (E_RNA)
where:
Base-Base interactions energy: -386.386
where: short stacking energy: -152.214
Base-Backbone interact. energy: -0.304
local terms energy: -141.153155
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -42.578
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -517.720653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.720653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.903778 (E_RNA)
where:
Base-Base interactions energy: -374.235
where: short stacking energy: -143.062
Base-Backbone interact. energy: -0.128
local terms energy: -147.453143
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -29.930
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.912 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -518.647257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.647257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.077481 (E_RNA)
where:
Base-Base interactions energy: -367.276
where: short stacking energy: -146.737
Base-Backbone interact. energy: 0.077
local terms energy: -151.878216
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -512.092107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.092107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.634141 (E_RNA)
where:
Base-Base interactions energy: -363.582
where: short stacking energy: -137.604
Base-Backbone interact. energy: -0.001
local terms energy: -149.050859
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -45.113
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -491.070373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.170451 (E_RNA)
where:
Base-Base interactions energy: -356.870
where: short stacking energy: -139.417
Base-Backbone interact. energy: -0.007
local terms energy: -135.293417
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -25.497
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -44.109
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: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -476.264510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.264510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.468277 (E_RNA)
where:
Base-Base interactions energy: -338.657
where: short stacking energy: -130.023
Base-Backbone interact. energy: 0.368
local terms energy: -138.178645
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -26.315
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -39.819
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: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -557.777361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.777361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.074903 (E_RNA)
where:
Base-Base interactions energy: -405.669
where: short stacking energy: -160.221
Base-Backbone interact. energy: -0.001
local terms energy: -152.404310
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -46.741
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: 1
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -551.463697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.463697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.474040 (E_RNA)
where:
Base-Base interactions energy: -394.648
where: short stacking energy: -156.937
Base-Backbone interact. energy: -0.052
local terms energy: -156.773883
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -48.827
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: 269
Temperature: 1.000000
Total energy: -554.122809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.122809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.218960 (E_RNA)
where:
Base-Base interactions energy: -400.375
where: short stacking energy: -159.686
Base-Backbone interact. energy: -0.281
local terms energy: -154.199553
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -538.849125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.849125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.375309 (E_RNA)
where:
Base-Base interactions energy: -387.883
where: short stacking energy: -150.952
Base-Backbone interact. energy: -0.055
local terms energy: -152.289785
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -28.653
tors. eta vs tors. theta energy: -46.054
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -532.298695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.298695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.922729 (E_RNA)
where:
Base-Base interactions energy: -391.023
where: short stacking energy: -154.105
Base-Backbone interact. energy: -0.003
local terms energy: -141.896337
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -21.560
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -529.081169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.449788 (E_RNA)
where:
Base-Base interactions energy: -373.922
where: short stacking energy: -148.398
Base-Backbone interact. energy: -0.039
local terms energy: -155.489409
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -47.523
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -520.706729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.706729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.274522 (E_RNA)
where:
Base-Base interactions energy: -378.509
where: short stacking energy: -152.911
Base-Backbone interact. energy: -0.068
local terms energy: -144.326170
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -47.986
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -502.655124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.875475 (E_RNA)
where:
Base-Base interactions energy: -371.722
where: short stacking energy: -143.599
Base-Backbone interact. energy: -0.007
local terms energy: -135.213748
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -44.861
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.067 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -501.484760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.484760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.802876 (E_RNA)
where:
Base-Base interactions energy: -364.365
where: short stacking energy: -141.992
Base-Backbone interact. energy: -0.015
local terms energy: -137.422418
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -17.984
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -485.573282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.573282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.772707 (E_RNA)
where:
Base-Base interactions energy: -351.784
where: short stacking energy: -130.037
Base-Backbone interact. energy: -0.287
local terms energy: -133.701170
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -14.324
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -19.463
tors. eta vs tors. theta energy: -44.121
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: 1, replica: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -562.128714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.128714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.713654 (E_RNA)
where:
Base-Base interactions energy: -408.490
where: short stacking energy: -163.651
Base-Backbone interact. energy: -0.240
local terms energy: -153.983841
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -49.216
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: 2, replica: 8
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -552.143133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.214833 (E_RNA)
where:
Base-Base interactions energy: -400.725
where: short stacking energy: -159.162
Base-Backbone interact. energy: -0.085
local terms energy: -151.404171
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -48.740
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -551.100252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.100252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.199150 (E_RNA)
where:
Base-Base interactions energy: -396.925
where: short stacking energy: -159.546
Base-Backbone interact. energy: -0.115
local terms energy: -154.534313
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -47.686
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -531.200717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.200717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.403650 (E_RNA)
where:
Base-Base interactions energy: -381.069
where: short stacking energy: -150.820
Base-Backbone interact. energy: -0.588
local terms energy: -149.746006
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -44.568
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -546.984777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.984777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.124954 (E_RNA)
where:
Base-Base interactions energy: -387.821
where: short stacking energy: -152.835
Base-Backbone interact. energy: -0.247
local terms energy: -159.057448
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -524.162564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.162564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.765510 (E_RNA)
where:
Base-Base interactions energy: -389.564
where: short stacking energy: -152.556
Base-Backbone interact. energy: -0.028
local terms energy: -135.172844
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -46.450
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: 6
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -509.855170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.855170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.062100 (E_RNA)
where:
Base-Base interactions energy: -368.324
where: short stacking energy: -138.613
Base-Backbone interact. energy: -0.022
local terms energy: -141.984661
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -23.772
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -44.691
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -509.663232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.663232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.984601 (E_RNA)
where:
Base-Base interactions energy: -363.364
where: short stacking energy: -144.692
Base-Backbone interact. energy: -0.005
local terms energy: -146.805179
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -485.806151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.806151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.253718 (E_RNA)
where:
Base-Base interactions energy: -348.976
where: short stacking energy: -122.913
Base-Backbone interact. energy: -0.159
local terms energy: -137.119245
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -23.767
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -42.688
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: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -483.086012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.086012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.530685 (E_RNA)
where:
Base-Base interactions energy: -347.334
where: short stacking energy: -137.606
Base-Backbone interact. energy: -0.240
local terms energy: -135.957070
where:
bonds (distance) C4'-P energy: -20.541
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -47.017
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: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -559.089240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.089240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.446919 (E_RNA)
where:
Base-Base interactions energy: -400.455
where: short stacking energy: -161.828
Base-Backbone interact. energy: -0.014
local terms energy: -158.977399
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -51.279
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -560.039388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.039388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.184190 (E_RNA)
where:
Base-Base interactions energy: -403.083
where: short stacking energy: -157.369
Base-Backbone interact. energy: -0.008
local terms energy: -157.214544
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -551.741125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.741125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.907846 (E_RNA)
where:
Base-Base interactions energy: -390.253
where: short stacking energy: -155.212
Base-Backbone interact. energy: -0.093
local terms energy: -161.736353
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -50.810
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -536.819104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.150639 (E_RNA)
where:
Base-Base interactions energy: -378.973
where: short stacking energy: -147.907
Base-Backbone interact. energy: -0.001
local terms energy: -158.176860
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -532.669998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.669998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.460819 (E_RNA)
where:
Base-Base interactions energy: -381.347
where: short stacking energy: -153.244
Base-Backbone interact. energy: -0.002
local terms energy: -152.284786
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -505.628620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.954858 (E_RNA)
where:
Base-Base interactions energy: -368.716
where: short stacking energy: -139.774
Base-Backbone interact. energy: -0.144
local terms energy: -137.095306
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -40.104
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -525.970565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.970565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.078992 (E_RNA)
where:
Base-Base interactions energy: -385.406
where: short stacking energy: -148.883
Base-Backbone interact. energy: -0.052
local terms energy: -140.621237
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -499.253958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.614198 (E_RNA)
where:
Base-Base interactions energy: -369.753
where: short stacking energy: -145.356
Base-Backbone interact. energy: -0.012
local terms energy: -130.088056
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 0.360 (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: 5
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -482.395241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.395241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.445077 (E_RNA)
where:
Base-Base interactions energy: -344.413
where: short stacking energy: -133.145
Base-Backbone interact. energy: -0.034
local terms energy: -138.997529
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -20.674
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -44.316
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -495.270125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.270125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.411635 (E_RNA)
where:
Base-Base interactions energy: -362.409
where: short stacking energy: -132.321
Base-Backbone interact. energy: -0.003
local terms energy: -133.520439
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -561.637257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.637257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.677245 (E_RNA)
where:
Base-Base interactions energy: -406.002
where: short stacking energy: -162.252
Base-Backbone interact. energy: -0.054
local terms energy: -155.900453
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -49.875
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -564.874493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.065327 (E_RNA)
where:
Base-Base interactions energy: -399.656
where: short stacking energy: -157.078
Base-Backbone interact. energy: -0.002
local terms energy: -165.407607
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -52.546
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: 3
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -552.813801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.813801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.215818 (E_RNA)
where:
Base-Base interactions energy: -389.255
where: short stacking energy: -150.315
Base-Backbone interact. energy: -0.158
local terms energy: -163.802893
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -46.491
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: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -542.032792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.032792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.315162 (E_RNA)
where:
Base-Base interactions energy: -388.534
where: short stacking energy: -150.257
Base-Backbone interact. energy: -0.182
local terms energy: -153.599262
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -47.657
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -519.648745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.648745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.763581 (E_RNA)
where:
Base-Base interactions energy: -382.972
where: short stacking energy: -148.688
Base-Backbone interact. energy: -0.048
local terms energy: -136.996129
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -519.800251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.800251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.775327 (E_RNA)
where:
Base-Base interactions energy: -370.065
where: short stacking energy: -147.263
Base-Backbone interact. energy: -0.044
local terms energy: -150.666468
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -44.642
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: 7, replica: 9
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -514.720627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.851901 (E_RNA)
where:
Base-Base interactions energy: -365.941
where: short stacking energy: -143.095
Base-Backbone interact. energy: -0.108
local terms energy: -149.802111
where:
bonds (distance) C4'-P energy: -20.725
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -45.719
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -507.605292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.605292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.333314 (E_RNA)
where:
Base-Base interactions energy: -371.084
where: short stacking energy: -146.952
Base-Backbone interact. energy: -0.530
local terms energy: -137.408059
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -16.448
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -495.659439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.659439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.665613 (E_RNA)
where:
Base-Base interactions energy: -358.236
where: short stacking energy: -131.529
Base-Backbone interact. energy: -0.045
local terms energy: -138.974912
where:
bonds (distance) C4'-P energy: -14.805
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -28.037
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -44.731
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -475.940278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.940278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.411394 (E_RNA)
where:
Base-Base interactions energy: -345.018
where: short stacking energy: -132.667
Base-Backbone interact. energy: -0.033
local terms energy: -133.598677
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -16.031
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -40.905
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -563.374193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.374193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.653265 (E_RNA)
where:
Base-Base interactions energy: -405.255
where: short stacking energy: -158.042
Base-Backbone interact. energy: -0.007
local terms energy: -158.391177
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -46.213
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: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -556.445990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.445990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.475595 (E_RNA)
where:
Base-Base interactions energy: -397.120
where: short stacking energy: -158.010
Base-Backbone interact. energy: -0.001
local terms energy: -159.354441
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -549.672480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.672480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.622700 (E_RNA)
where:
Base-Base interactions energy: -395.512
where: short stacking energy: -159.606
Base-Backbone interact. energy: -0.005
local terms energy: -155.106093
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -50.240
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: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -550.875091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.875091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.178335 (E_RNA)
where:
Base-Base interactions energy: -393.349
where: short stacking energy: -151.920
Base-Backbone interact. energy: -0.002
local terms energy: -157.827624
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -32.758
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -49.029
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: 6
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -517.686692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.686692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.038060 (E_RNA)
where:
Base-Base interactions energy: -371.285
where: short stacking energy: -139.648
Base-Backbone interact. energy: -0.189
local terms energy: -147.423537
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -42.057
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -527.792854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.792854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.294888 (E_RNA)
where:
Base-Base interactions energy: -371.558
where: short stacking energy: -147.248
Base-Backbone interact. energy: -0.000
local terms energy: -158.444382
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -28.144
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -519.619648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.619648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.202798 (E_RNA)
where:
Base-Base interactions energy: -371.324
where: short stacking energy: -136.207
Base-Backbone interact. energy: -0.004
local terms energy: -148.874826
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -45.879
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: 8, replica: 4
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -498.559802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.761626 (E_RNA)
where:
Base-Base interactions energy: -366.576
where: short stacking energy: -138.626
Base-Backbone interact. energy: 0.514
local terms energy: -136.006599
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -23.325
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -501.232371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.232371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.461790 (E_RNA)
where:
Base-Base interactions energy: -371.040
where: short stacking energy: -145.349
Base-Backbone interact. energy: -0.229
local terms energy: -132.595820
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -16.853
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -496.421069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.421069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.038673 (E_RNA)
where:
Base-Base interactions energy: -348.800
where: short stacking energy: -135.691
Base-Backbone interact. energy: -0.010
local terms energy: -148.686168
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -25.961
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -565.241741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.241741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.394937 (E_RNA)
where:
Base-Base interactions energy: -399.263
where: short stacking energy: -162.035
Base-Backbone interact. energy: -0.001
local terms energy: -166.130634
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -48.689
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: 274
Temperature: 0.950000
Total energy: -565.955543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.955543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.005843 (E_RNA)
where:
Base-Base interactions energy: -400.167
where: short stacking energy: -159.584
Base-Backbone interact. energy: -0.042
local terms energy: -165.796107
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -49.919
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -549.448324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.448324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.489776 (E_RNA)
where:
Base-Base interactions energy: -400.580
where: short stacking energy: -158.612
Base-Backbone interact. energy: -0.115
local terms energy: -148.794414
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -49.103
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: 4, replica: 8
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -548.944046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.944046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.035983 (E_RNA)
where:
Base-Base interactions energy: -387.563
where: short stacking energy: -152.810
Base-Backbone interact. energy: -0.019
local terms energy: -161.453251
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -44.918
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: 9
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -536.110358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.358549 (E_RNA)
where:
Base-Base interactions energy: -376.043
where: short stacking energy: -146.367
Base-Backbone interact. energy: -0.028
local terms energy: -160.287271
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -25.383
tors. eta vs tors. theta energy: -48.914
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -513.068835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.415073 (E_RNA)
where:
Base-Base interactions energy: -365.351
where: short stacking energy: -144.257
Base-Backbone interact. energy: -0.008
local terms energy: -148.055418
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -47.597
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: 4
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -497.901434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.901434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.359954 (E_RNA)
where:
Base-Base interactions energy: -363.925
where: short stacking energy: -139.398
Base-Backbone interact. energy: 1.075
local terms energy: -139.249967
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -45.064
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -521.624576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.624576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.819470 (E_RNA)
where:
Base-Base interactions energy: -370.103
where: short stacking energy: -144.100
Base-Backbone interact. energy: -0.042
local terms energy: -152.719034
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -44.728
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -485.563429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.517730 (E_RNA)
where:
Base-Base interactions energy: -345.123
where: short stacking energy: -139.725
Base-Backbone interact. energy: -0.012
local terms energy: -141.382970
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -45.824
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: 10, replica: 2
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -481.091554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.091554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.937607 (E_RNA)
where:
Base-Base interactions energy: -343.127
where: short stacking energy: -134.397
Base-Backbone interact. energy: -0.275
local terms energy: -141.250614
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -26.414
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -41.956
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -573.190573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.190573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.232354 (E_RNA)
where:
Base-Base interactions energy: -408.842
where: short stacking energy: -161.022
Base-Backbone interact. energy: -0.003
local terms energy: -164.387273
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -564.202103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.657500 (E_RNA)
where:
Base-Base interactions energy: -402.993
where: short stacking energy: -169.008
Base-Backbone interact. energy: -0.001
local terms energy: -161.663997
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -51.548
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -548.177513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.177513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.428557 (E_RNA)
where:
Base-Base interactions energy: -385.124
where: short stacking energy: -155.569
Base-Backbone interact. energy: -0.289
local terms energy: -163.015143
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -551.175449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.175449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.481442 (E_RNA)
where:
Base-Base interactions energy: -385.876
where: short stacking energy: -142.938
Base-Backbone interact. energy: -0.001
local terms energy: -165.603923
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -539.628389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.628389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.794836 (E_RNA)
where:
Base-Base interactions energy: -391.724
where: short stacking energy: -155.679
Base-Backbone interact. energy: -0.010
local terms energy: -148.061499
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -23.565
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -508.739176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.739176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.111645 (E_RNA)
where:
Base-Base interactions energy: -376.006
where: short stacking energy: -142.573
Base-Backbone interact. energy: -0.155
local terms energy: -134.564598
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -41.522
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -524.795340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.795340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.089938 (E_RNA)
where:
Base-Base interactions energy: -379.016
where: short stacking energy: -143.674
Base-Backbone interact. energy: -0.008
local terms energy: -146.065586
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -506.435323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.435323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.028077 (E_RNA)
where:
Base-Base interactions energy: -375.078
where: short stacking energy: -146.596
Base-Backbone interact. energy: -0.309
local terms energy: -131.790697
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.593 (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: 10
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -509.056073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.056073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.405734 (E_RNA)
where:
Base-Base interactions energy: -364.153
where: short stacking energy: -143.090
Base-Backbone interact. energy: -0.011
local terms energy: -146.242064
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -21.144
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -474.004410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.004410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.261272 (E_RNA)
where:
Base-Base interactions energy: -346.804
where: short stacking energy: -133.467
Base-Backbone interact. energy: -0.015
local terms energy: -128.446728
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -42.401
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -568.361038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.361038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.415017 (E_RNA)
where:
Base-Base interactions energy: -408.218
where: short stacking energy: -158.624
Base-Backbone interact. energy: -0.000
local terms energy: -160.196039
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -24.028
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -50.341
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -560.083060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.083060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.451339 (E_RNA)
where:
Base-Base interactions energy: -400.756
where: short stacking energy: -163.318
Base-Backbone interact. energy: -0.003
local terms energy: -159.692340
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -550.684450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.864646 (E_RNA)
where:
Base-Base interactions energy: -402.513
where: short stacking energy: -160.350
Base-Backbone interact. energy: -0.276
local terms energy: -148.076141
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -28.866
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -538.841800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.841800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.032531 (E_RNA)
where:
Base-Base interactions energy: -386.453
where: short stacking energy: -150.538
Base-Backbone interact. energy: -0.014
local terms energy: -152.566218
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -22.770
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -47.865
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: 276
Temperature: 1.100000
Total energy: -543.677279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.824908 (E_RNA)
where:
Base-Base interactions energy: -388.493
where: short stacking energy: -150.396
Base-Backbone interact. energy: -0.000
local terms energy: -155.331197
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -48.837
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -497.035317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.393483 (E_RNA)
where:
Base-Base interactions energy: -354.050
where: short stacking energy: -136.009
Base-Backbone interact. energy: -0.334
local terms energy: -145.010265
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -498.124396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.769701 (E_RNA)
where:
Base-Base interactions energy: -376.235
where: short stacking energy: -143.701
Base-Backbone interact. energy: -0.029
local terms energy: -123.209394
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -45.337
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -513.134807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.403439 (E_RNA)
where:
Base-Base interactions energy: -368.884
where: short stacking energy: -142.924
Base-Backbone interact. energy: -0.354
local terms energy: -144.165793
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -45.695
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -499.920934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.920934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.332997 (E_RNA)
where:
Base-Base interactions energy: -368.095
where: short stacking energy: -142.688
Base-Backbone interact. energy: -0.004
local terms energy: -132.233678
where:
bonds (distance) C4'-P energy: -9.777
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -478.108948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.108948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.357506 (E_RNA)
where:
Base-Base interactions energy: -347.889
where: short stacking energy: -130.645
Base-Backbone interact. energy: 1.215
local terms energy: -131.953818
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -22.352
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -40.720
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -573.790017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.790017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.935286 (E_RNA)
where:
Base-Base interactions energy: -400.062
where: short stacking energy: -161.080
Base-Backbone interact. energy: -0.007
local terms energy: -173.866410
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -27.866
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -556.627409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.627409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.862311 (E_RNA)
where:
Base-Base interactions energy: -399.468
where: short stacking energy: -155.481
Base-Backbone interact. energy: -0.002
local terms energy: -164.115008
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -50.266
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.723 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -557.383783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.383783 (E_RNA)
where:
Base-Base interactions energy: -397.671
where: short stacking energy: -159.986
Base-Backbone interact. energy: -0.001
local terms energy: -159.711763
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -50.605
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: 277
Temperature: 1.050000
Total energy: -536.667699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.012726 (E_RNA)
where:
Base-Base interactions energy: -384.085
where: short stacking energy: -150.610
Base-Backbone interact. energy: -0.011
local terms energy: -152.917377
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -540.345604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.345604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.489962 (E_RNA)
where:
Base-Base interactions energy: -388.542
where: short stacking energy: -149.052
Base-Backbone interact. energy: -0.000
local terms energy: -151.947531
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -22.239
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -49.416
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -501.351568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.223831 (E_RNA)
where:
Base-Base interactions energy: -361.018
where: short stacking energy: -141.447
Base-Backbone interact. energy: -0.081
local terms energy: -142.626044
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -509.826500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.826500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.951815 (E_RNA)
where:
Base-Base interactions energy: -372.676
where: short stacking energy: -142.598
Base-Backbone interact. energy: -0.002
local terms energy: -137.327282
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -522.278262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.278262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.549200 (E_RNA)
where:
Base-Base interactions energy: -381.297
where: short stacking energy: -145.509
Base-Backbone interact. energy: -0.612
local terms energy: -140.651852
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -47.190
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -482.374619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.374619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.888894 (E_RNA)
where:
Base-Base interactions energy: -357.244
where: short stacking energy: -136.698
Base-Backbone interact. energy: -0.008
local terms energy: -125.636514
where:
bonds (distance) C4'-P energy: -18.456
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -474.462962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.462962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.906184 (E_RNA)
where:
Base-Base interactions energy: -345.504
where: short stacking energy: -129.624
Base-Backbone interact. energy: -0.008
local terms energy: -129.674558
where:
bonds (distance) C4'-P energy: -20.354
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -42.064
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -566.563204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.563204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.728424 (E_RNA)
where:
Base-Base interactions energy: -402.754
where: short stacking energy: -156.558
Base-Backbone interact. energy: -0.045
local terms energy: -163.928931
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -564.177111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.177111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.388180 (E_RNA)
where:
Base-Base interactions energy: -400.257
where: short stacking energy: -157.754
Base-Backbone interact. energy: -0.001
local terms energy: -164.130149
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -29.603
tors. eta vs tors. theta energy: -49.307
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: 1
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -547.503091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.503091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.718226 (E_RNA)
where:
Base-Base interactions energy: -394.853
where: short stacking energy: -157.320
Base-Backbone interact. energy: -0.025
local terms energy: -152.840666
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -49.958
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: 3
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -558.977631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.977631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.070537 (E_RNA)
where:
Base-Base interactions energy: -399.313
where: short stacking energy: -157.451
Base-Backbone interact. energy: -0.009
local terms energy: -159.748690
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -25.933
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -48.701
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: 8
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -528.159224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.159224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.178409 (E_RNA)
where:
Base-Base interactions energy: -376.946
where: short stacking energy: -145.780
Base-Backbone interact. energy: -0.001
local terms energy: -151.231591
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -46.260
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: 6, replica: 5
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -527.727824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.727824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.123830 (E_RNA)
where:
Base-Base interactions energy: -370.202
where: short stacking energy: -143.384
Base-Backbone interact. energy: -0.011
local terms energy: -159.732253
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -513.708935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.163687 (E_RNA)
where:
Base-Base interactions energy: -372.198
where: short stacking energy: -142.679
Base-Backbone interact. energy: -0.523
local terms energy: -141.442540
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -44.693
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -510.380839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.380839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.525786 (E_RNA)
where:
Base-Base interactions energy: -368.253
where: short stacking energy: -150.857
Base-Backbone interact. energy: -0.002
local terms energy: -143.646282
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -47.451
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -472.963647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.963647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.542357 (E_RNA)
where:
Base-Base interactions energy: -344.672
where: short stacking energy: -125.219
Base-Backbone interact. energy: -0.122
local terms energy: -132.294178
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -24.899
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -36.980
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.545 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -480.451078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.451078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.019033 (E_RNA)
where:
Base-Base interactions energy: -349.899
where: short stacking energy: -135.822
Base-Backbone interact. energy: -0.958
local terms energy: -130.161794
where:
bonds (distance) C4'-P energy: -20.487
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -40.828
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -562.639389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.639389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.998096 (E_RNA)
where:
Base-Base interactions energy: -396.496
where: short stacking energy: -160.824
Base-Backbone interact. energy: -0.001
local terms energy: -166.500954
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -45.810
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: 1
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -559.122638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.122638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.424585 (E_RNA)
where:
Base-Base interactions energy: -400.789
where: short stacking energy: -162.260
Base-Backbone interact. energy: -0.236
local terms energy: -158.398996
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -47.380
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: 279
Temperature: 1.000000
Total energy: -546.240553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.240553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.624812 (E_RNA)
where:
Base-Base interactions energy: -393.787
where: short stacking energy: -157.097
Base-Backbone interact. energy: 0.813
local terms energy: -153.651024
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -47.685
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: 4, replica: 8
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -545.002610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.002610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.405714 (E_RNA)
where:
Base-Base interactions energy: -381.684
where: short stacking energy: -148.815
Base-Backbone interact. energy: -0.002
local terms energy: -163.719242
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -47.164
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -533.224555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.224555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.390723 (E_RNA)
where:
Base-Base interactions energy: -393.638
where: short stacking energy: -157.288
Base-Backbone interact. energy: -0.003
local terms energy: -139.750416
where:
bonds (distance) C4'-P energy: -21.175
bonds (distance) P-C4' energy: -23.832
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -519.459155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.459155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.873765 (E_RNA)
where:
Base-Base interactions energy: -378.376
where: short stacking energy: -142.584
Base-Backbone interact. energy: -0.006
local terms energy: -142.512237
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -42.236
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -515.952136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.952136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.338692 (E_RNA)
where:
Base-Base interactions energy: -373.529
where: short stacking energy: -143.584
Base-Backbone interact. energy: 0.134
local terms energy: -142.943753
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -22.035
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -505.647802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.647802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.731948 (E_RNA)
where:
Base-Base interactions energy: -367.574
where: short stacking energy: -141.424
Base-Backbone interact. energy: -0.249
local terms energy: -137.908199
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -43.998
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: 9, replica: 2
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -474.157208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.577522 (E_RNA)
where:
Base-Base interactions energy: -348.430
where: short stacking energy: -130.475
Base-Backbone interact. energy: -0.013
local terms energy: -126.133870
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -43.339
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -487.970747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.970747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.488840 (E_RNA)
where:
Base-Base interactions energy: -353.122
where: short stacking energy: -137.095
Base-Backbone interact. energy: -0.195
local terms energy: -135.172504
where:
bonds (distance) C4'-P energy: -16.908
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -43.013
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: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -568.267023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.267023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.534418 (E_RNA)
where:
Base-Base interactions energy: -403.978
where: short stacking energy: -160.642
Base-Backbone interact. energy: -0.123
local terms energy: -164.433543
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -36.202
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -50.670
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: 280
Temperature: 0.950000
Total energy: -558.858788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.619567 (E_RNA)
where:
Base-Base interactions energy: -398.701
where: short stacking energy: -155.358
Base-Backbone interact. energy: -0.001
local terms energy: -160.917184
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -48.195
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: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -555.542093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.542093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.842919 (E_RNA)
where:
Base-Base interactions energy: -396.359
where: short stacking energy: -155.327
Base-Backbone interact. energy: -0.175
local terms energy: -159.308913
where:
bonds (distance) C4'-P energy: -33.117
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -49.164
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: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -542.048186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.048186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.314310 (E_RNA)
where:
Base-Base interactions energy: -386.149
where: short stacking energy: -151.970
Base-Backbone interact. energy: -0.013
local terms energy: -156.152537
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -48.295
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: 3
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -542.927770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.927770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.971248 (E_RNA)
where:
Base-Base interactions energy: -391.545
where: short stacking energy: -147.623
Base-Backbone interact. energy: 0.167
local terms energy: -151.592855
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -46.227
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: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -522.859169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.859169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.060162 (E_RNA)
where:
Base-Base interactions energy: -363.862
where: short stacking energy: -144.293
Base-Backbone interact. energy: -0.013
local terms energy: -159.184921
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -520.905543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.905543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.237568 (E_RNA)
where:
Base-Base interactions energy: -372.608
where: short stacking energy: -140.228
Base-Backbone interact. energy: -0.001
local terms energy: -148.922249
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -506.908155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.343768 (E_RNA)
where:
Base-Base interactions energy: -374.235
where: short stacking energy: -149.548
Base-Backbone interact. energy: -0.016
local terms energy: -133.092114
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -22.622
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -42.941
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -477.789556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.789556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.396366 (E_RNA)
where:
Base-Base interactions energy: -347.357
where: short stacking energy: -129.911
Base-Backbone interact. energy: -0.897
local terms energy: -130.745635
where:
bonds (distance) C4'-P energy: -20.671
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -9.406
tors. eta vs tors. theta energy: -41.901
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -457.210731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.191990 (E_RNA)
where:
Base-Base interactions energy: -345.006
where: short stacking energy: -130.042
Base-Backbone interact. energy: -0.102
local terms energy: -113.084414
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -11.189
flat angles C4'-P-C4' energy: -22.614
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -38.795
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -560.096037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.096037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.457102 (E_RNA)
where:
Base-Base interactions energy: -399.748
where: short stacking energy: -159.760
Base-Backbone interact. energy: -0.086
local terms energy: -160.623577
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -567.977895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.977895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.254014 (E_RNA)
where:
Base-Base interactions energy: -405.151
where: short stacking energy: -162.177
Base-Backbone interact. energy: -0.240
local terms energy: -162.862764
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -49.910
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: 8
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -553.641992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.641992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.961449 (E_RNA)
where:
Base-Base interactions energy: -388.525
where: short stacking energy: -156.084
Base-Backbone interact. energy: -0.001
local terms energy: -165.434776
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -50.499
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: 3
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -543.316355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.576373 (E_RNA)
where:
Base-Base interactions energy: -383.928
where: short stacking energy: -151.828
Base-Backbone interact. energy: -0.001
local terms energy: -159.647346
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -50.457
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -531.706946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.706946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.917335 (E_RNA)
where:
Base-Base interactions energy: -380.879
where: short stacking energy: -144.645
Base-Backbone interact. energy: -0.022
local terms energy: -151.016244
where:
bonds (distance) C4'-P energy: -21.085
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -46.807
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -542.239336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.239336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.765704 (E_RNA)
where:
Base-Base interactions energy: -392.019
where: short stacking energy: -154.712
Base-Backbone interact. energy: -0.002
local terms energy: -150.745446
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -48.631
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: 281
Temperature: 1.200000
Total energy: -528.694236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.694236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.041717 (E_RNA)
where:
Base-Base interactions energy: -382.926
where: short stacking energy: -145.209
Base-Backbone interact. energy: -0.006
local terms energy: -146.109667
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -30.487
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -509.399882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.399882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.312121 (E_RNA)
where:
Base-Base interactions energy: -366.462
where: short stacking energy: -144.543
Base-Backbone interact. energy: -0.004
local terms energy: -143.845951
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -494.405395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.405395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.605390 (E_RNA)
where:
Base-Base interactions energy: -355.977
where: short stacking energy: -135.136
Base-Backbone interact. energy: 0.886
local terms energy: -139.514655
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -44.318
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: 10, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -465.080085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.080085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.774551 (E_RNA)
where:
Base-Base interactions energy: -329.964
where: short stacking energy: -116.848
Base-Backbone interact. energy: -0.180
local terms energy: -135.632696
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -39.099
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -569.095359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.095359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.298650 (E_RNA)
where:
Base-Base interactions energy: -397.049
where: short stacking energy: -161.133
Base-Backbone interact. energy: -0.012
local terms energy: -172.237243
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -34.811
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -50.863
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: 282
Temperature: 0.950000
Total energy: -562.440770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.440770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.546179 (E_RNA)
where:
Base-Base interactions energy: -408.533
where: short stacking energy: -159.274
Base-Backbone interact. energy: -0.002
local terms energy: -154.010895
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -47.882
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: 8
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -547.509792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.509792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.688355 (E_RNA)
where:
Base-Base interactions energy: -399.686
where: short stacking energy: -157.108
Base-Backbone interact. energy: -0.132
local terms energy: -147.869792
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -46.782
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -542.321728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.521967 (E_RNA)
where:
Base-Base interactions energy: -383.270
where: short stacking energy: -141.481
Base-Backbone interact. energy: -0.291
local terms energy: -158.960444
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -548.642763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.642763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.834825 (E_RNA)
where:
Base-Base interactions energy: -386.758
where: short stacking energy: -152.632
Base-Backbone interact. energy: 0.392
local terms energy: -162.468536
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -51.507
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -527.273934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.401634 (E_RNA)
where:
Base-Base interactions energy: -384.958
where: short stacking energy: -149.880
Base-Backbone interact. energy: -0.007
local terms energy: -143.465751
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -20.269
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -46.731
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -518.795188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.312976 (E_RNA)
where:
Base-Base interactions energy: -376.462
where: short stacking energy: -148.915
Base-Backbone interact. energy: -0.342
local terms energy: -142.509365
where:
bonds (distance) C4'-P energy: -14.101
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -45.442
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: 5
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -522.367725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.367725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.002341 (E_RNA)
where:
Base-Base interactions energy: -380.728
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.043
local terms energy: -142.887262
where:
bonds (distance) C4'-P energy: -21.749
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -43.978
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -502.534901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.534901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.999287 (E_RNA)
where:
Base-Base interactions energy: -367.340
where: short stacking energy: -144.496
Base-Backbone interact. energy: -0.067
local terms energy: -136.317421
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -22.339
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -482.663721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.663721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.821912 (E_RNA)
where:
Base-Base interactions energy: -350.565
where: short stacking energy: -133.728
Base-Backbone interact. energy: 0.642
local terms energy: -133.899414
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -24.089
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -43.200
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: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -566.578027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.578027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.778991 (E_RNA)
where:
Base-Base interactions energy: -406.658
where: short stacking energy: -160.514
Base-Backbone interact. energy: -0.002
local terms energy: -160.420180
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -26.571
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -563.328232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.328232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.652761 (E_RNA)
where:
Base-Base interactions energy: -403.231
where: short stacking energy: -161.659
Base-Backbone interact. energy: -0.004
local terms energy: -160.417867
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -48.530
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: 283
Temperature: 1.000000
Total energy: -550.979191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.979191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.144347 (E_RNA)
where:
Base-Base interactions energy: -392.915
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.003
local terms energy: -158.226283
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -48.105
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: 4
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -547.105559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.105559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.735677 (E_RNA)
where:
Base-Base interactions energy: -387.822
where: short stacking energy: -151.284
Base-Backbone interact. energy: -0.002
local terms energy: -159.943573
where:
bonds (distance) C4'-P energy: -28.886
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -50.113
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -533.600527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.773975 (E_RNA)
where:
Base-Base interactions energy: -384.209
where: short stacking energy: -147.759
Base-Backbone interact. energy: -0.731
local terms energy: -148.947941
where:
bonds (distance) C4'-P energy: -32.683
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -529.455781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.455781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.702926 (E_RNA)
where:
Base-Base interactions energy: -379.980
where: short stacking energy: -143.898
Base-Backbone interact. energy: -0.059
local terms energy: -149.664679
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -47.600
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: 6
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -516.124418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.586494 (E_RNA)
where:
Base-Base interactions energy: -378.461
where: short stacking energy: -149.437
Base-Backbone interact. energy: -0.005
local terms energy: -138.120383
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -21.004
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -46.598
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: 283
Temperature: 1.250000
Total energy: -507.914933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.914933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.505181 (E_RNA)
where:
Base-Base interactions energy: -366.120
where: short stacking energy: -140.790
Base-Backbone interact. energy: -0.013
local terms energy: -146.589393
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -44.862
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.218 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -510.792011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.792011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.885725 (E_RNA)
where:
Base-Base interactions energy: -381.474
where: short stacking energy: -146.919
Base-Backbone interact. energy: -0.003
local terms energy: -129.408667
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -14.036
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -492.787724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.787724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.611138 (E_RNA)
where:
Base-Base interactions energy: -352.106
where: short stacking energy: -143.829
Base-Backbone interact. energy: -0.004
local terms energy: -141.580364
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -564.876056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.876056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.958367 (E_RNA)
where:
Base-Base interactions energy: -403.423
where: short stacking energy: -155.164
Base-Backbone interact. energy: -0.001
local terms energy: -161.534649
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -51.123
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: 9
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -566.647440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.831994 (E_RNA)
where:
Base-Base interactions energy: -404.962
where: short stacking energy: -157.572
Base-Backbone interact. energy: -0.003
local terms energy: -161.867091
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -50.860
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: 4
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -542.881722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.881722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.011164 (E_RNA)
where:
Base-Base interactions energy: -399.027
where: short stacking energy: -153.480
Base-Backbone interact. energy: -0.044
local terms energy: -146.061129
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -23.124
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -47.109
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -534.629221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.629221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.269783 (E_RNA)
where:
Base-Base interactions energy: -383.072
where: short stacking energy: -152.012
Base-Backbone interact. energy: -0.007
local terms energy: -152.190366
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -47.420
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -540.620142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.620142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.915807 (E_RNA)
where:
Base-Base interactions energy: -398.802
where: short stacking energy: -158.480
Base-Backbone interact. energy: -0.005
local terms energy: -142.109657
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -22.545
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -47.631
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -525.791195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.791195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.078877 (E_RNA)
where:
Base-Base interactions energy: -375.460
where: short stacking energy: -140.388
Base-Backbone interact. energy: -0.005
local terms energy: -150.613724
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -46.704
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: 6
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -508.079581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.079581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.759287 (E_RNA)
where:
Base-Base interactions energy: -373.894
where: short stacking energy: -146.782
Base-Backbone interact. energy: -0.174
local terms energy: -136.522924
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -506.451611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.451611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.837996 (E_RNA)
where:
Base-Base interactions energy: -366.971
where: short stacking energy: -142.117
Base-Backbone interact. energy: -0.004
local terms energy: -139.862968
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -25.032
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -47.213
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -506.641776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.641776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.979046 (E_RNA)
where:
Base-Base interactions energy: -364.697
where: short stacking energy: -143.793
Base-Backbone interact. energy: -0.014
local terms energy: -142.267569
where:
bonds (distance) C4'-P energy: -16.481
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -49.444
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: 5
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -488.290348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.290348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.301730 (E_RNA)
where:
Base-Base interactions energy: -349.238
where: short stacking energy: -126.762
Base-Backbone interact. energy: -0.424
local terms energy: -139.640084
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -24.165
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -41.296
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: 1, replica: 1
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -559.057716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.057716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.633899 (E_RNA)
where:
Base-Base interactions energy: -399.542
where: short stacking energy: -159.878
Base-Backbone interact. energy: -0.017
local terms energy: -160.074856
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -36.438
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -551.774498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.774498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.837457 (E_RNA)
where:
Base-Base interactions energy: -390.515
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.441
local terms energy: -160.880730
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -47.188
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: 9
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -547.214767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.214767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.523789 (E_RNA)
where:
Base-Base interactions energy: -386.184
where: short stacking energy: -149.889
Base-Backbone interact. energy: -0.011
local terms energy: -161.328633
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -49.636
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: 285
Temperature: 1.050000
Total energy: -539.652940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.652940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.112984 (E_RNA)
where:
Base-Base interactions energy: -391.898
where: short stacking energy: -151.788
Base-Backbone interact. energy: -0.015
local terms energy: -148.199370
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -43.451
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: 285
Temperature: 1.100000
Total energy: -533.595748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.595748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.852726 (E_RNA)
where:
Base-Base interactions energy: -390.468
where: short stacking energy: -151.156
Base-Backbone interact. energy: -0.002
local terms energy: -143.391827
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -526.085479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.085479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.233554 (E_RNA)
where:
Base-Base interactions energy: -377.121
where: short stacking energy: -141.778
Base-Backbone interact. energy: -0.003
local terms energy: -149.109422
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -46.360
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: 7, replica: 7
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -517.181073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.181073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.450074 (E_RNA)
where:
Base-Base interactions energy: -370.264
where: short stacking energy: -143.633
Base-Backbone interact. energy: -0.202
local terms energy: -146.983597
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -43.945
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: 2
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -502.313942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.596393 (E_RNA)
where:
Base-Base interactions energy: -368.232
where: short stacking energy: -142.168
Base-Backbone interact. energy: -0.041
local terms energy: -134.763123
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -43.456
Dist. restrs. and SS energy: 0.282 (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: 285
Temperature: 1.300000
Total energy: -497.496668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.496668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.701415 (E_RNA)
where:
Base-Base interactions energy: -361.246
where: short stacking energy: -132.463
Base-Backbone interact. energy: -0.336
local terms energy: -137.280023
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -26.330
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -43.152
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -493.314668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.314668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.124070 (E_RNA)
where:
Base-Base interactions energy: -353.697
where: short stacking energy: -135.200
Base-Backbone interact. energy: -0.033
local terms energy: -140.394806
where:
bonds (distance) C4'-P energy: -18.427
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -44.301
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -560.963331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.963331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.041146 (E_RNA)
where:
Base-Base interactions energy: -407.402
where: short stacking energy: -156.881
Base-Backbone interact. energy: -0.005
local terms energy: -153.633896
where:
bonds (distance) C4'-P energy: -31.098
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -555.314361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.314361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.612567 (E_RNA)
where:
Base-Base interactions energy: -396.182
where: short stacking energy: -157.707
Base-Backbone interact. energy: -0.029
local terms energy: -159.402241
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -28.845
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -550.822866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.822866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.069087 (E_RNA)
where:
Base-Base interactions energy: -402.012
where: short stacking energy: -158.756
Base-Backbone interact. energy: -0.284
local terms energy: -148.773419
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -21.706
tors. eta vs tors. theta energy: -50.737
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -535.507890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.507890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.672640 (E_RNA)
where:
Base-Base interactions energy: -393.720
where: short stacking energy: -156.513
Base-Backbone interact. energy: -0.091
local terms energy: -141.862163
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -43.019
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -535.701419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.701419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.116389 (E_RNA)
where:
Base-Base interactions energy: -395.597
where: short stacking energy: -153.182
Base-Backbone interact. energy: -0.005
local terms energy: -140.514552
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -29.066
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -46.141
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: 6
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -521.349051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.349051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.824012 (E_RNA)
where:
Base-Base interactions energy: -372.281
where: short stacking energy: -141.670
Base-Backbone interact. energy: -0.007
local terms energy: -149.535738
where:
bonds (distance) C4'-P energy: -28.192
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -47.792
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: 2
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -509.369028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.369028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.088303 (E_RNA)
where:
Base-Base interactions energy: -370.734
where: short stacking energy: -139.424
Base-Backbone interact. energy: -0.007
local terms energy: -140.940590
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -509.296412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.296412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.269936 (E_RNA)
where:
Base-Base interactions energy: -364.110
where: short stacking energy: -141.468
Base-Backbone interact. energy: -0.002
local terms energy: -146.712936
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 0.974 (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: 10
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -496.935380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.935380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.478252 (E_RNA)
where:
Base-Base interactions energy: -356.297
where: short stacking energy: -139.263
Base-Backbone interact. energy: -0.005
local terms energy: -141.176495
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -22.286
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -44.943
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: 10, replica: 5
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -500.534234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.921702 (E_RNA)
where:
Base-Base interactions energy: -356.871
where: short stacking energy: -138.007
Base-Backbone interact. energy: -0.041
local terms energy: -144.010214
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -560.487026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.487026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.704448 (E_RNA)
where:
Base-Base interactions energy: -401.701
where: short stacking energy: -156.061
Base-Backbone interact. energy: 0.483
local terms energy: -159.487043
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -48.469
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: 1
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -550.050645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.050645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.330410 (E_RNA)
where:
Base-Base interactions energy: -397.716
where: short stacking energy: -153.859
Base-Backbone interact. energy: 1.813
local terms energy: -154.426685
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -536.606865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.811728 (E_RNA)
where:
Base-Base interactions energy: -381.716
where: short stacking energy: -148.433
Base-Backbone interact. energy: -0.002
local terms energy: -155.194449
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -554.340857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.340857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.820018 (E_RNA)
where:
Base-Base interactions energy: -397.058
where: short stacking energy: -157.083
Base-Backbone interact. energy: -0.003
local terms energy: -157.758751
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -542.426553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.426553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.630869 (E_RNA)
where:
Base-Base interactions energy: -394.535
where: short stacking energy: -152.921
Base-Backbone interact. energy: -0.001
local terms energy: -148.094524
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -24.180
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -512.514947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.514947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.585459 (E_RNA)
where:
Base-Base interactions energy: -371.447
where: short stacking energy: -145.908
Base-Backbone interact. energy: -0.135
local terms energy: -141.003023
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -43.633
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -524.712611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.712611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.171313 (E_RNA)
where:
Base-Base interactions energy: -376.975
where: short stacking energy: -146.482
Base-Backbone interact. energy: -0.004
local terms energy: -148.192493
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -45.138
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -502.207670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.514279 (E_RNA)
where:
Base-Base interactions energy: -362.076
where: short stacking energy: -141.973
Base-Backbone interact. energy: 0.566
local terms energy: -141.876950
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -26.221
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -41.061
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -492.151826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.151826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.806365 (E_RNA)
where:
Base-Base interactions energy: -357.947
where: short stacking energy: -143.440
Base-Backbone interact. energy: -0.167
local terms energy: -135.691549
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -41.705
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: 10, replica: 5
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -510.382190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.382190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.802585 (E_RNA)
where:
Base-Base interactions energy: -365.430
where: short stacking energy: -140.970
Base-Backbone interact. energy: 0.370
local terms energy: -145.742942
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -562.788364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.982242 (E_RNA)
where:
Base-Base interactions energy: -405.308
where: short stacking energy: -165.082
Base-Backbone interact. energy: -0.007
local terms energy: -157.667773
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -50.911
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: 4
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -559.904663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.904663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.254610 (E_RNA)
where:
Base-Base interactions energy: -402.331
where: short stacking energy: -162.376
Base-Backbone interact. energy: -0.002
local terms energy: -157.921493
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -51.341
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -551.799921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.799921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.133673 (E_RNA)
where:
Base-Base interactions energy: -386.949
where: short stacking energy: -156.886
Base-Backbone interact. energy: -1.058
local terms energy: -164.126186
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -49.841
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -543.013729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.498373 (E_RNA)
where:
Base-Base interactions energy: -390.880
where: short stacking energy: -162.460
Base-Backbone interact. energy: -0.009
local terms energy: -153.556600
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -46.205
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -520.494476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.494476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.652805 (E_RNA)
where:
Base-Base interactions energy: -376.152
where: short stacking energy: -146.814
Base-Backbone interact. energy: -0.007
local terms energy: -145.961449
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -45.017
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -509.361670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.361670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.218612 (E_RNA)
where:
Base-Base interactions energy: -361.623
where: short stacking energy: -146.944
Base-Backbone interact. energy: -0.638
local terms energy: -147.957925
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -46.428
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: 288
Temperature: 1.200000
Total energy: -516.359284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.359284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.587107 (E_RNA)
where:
Base-Base interactions energy: -375.399
where: short stacking energy: -146.809
Base-Backbone interact. energy: 0.811
local terms energy: -141.999046
where:
bonds (distance) C4'-P energy: -30.750
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -23.193
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -44.301
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: 10
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -511.048126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.048126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.430396 (E_RNA)
where:
Base-Base interactions energy: -377.883
where: short stacking energy: -147.714
Base-Backbone interact. energy: -0.020
local terms energy: -133.913787
where:
bonds (distance) C4'-P energy: -17.083
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -46.929
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -515.560665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.560665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.939782 (E_RNA)
where:
Base-Base interactions energy: -377.397
where: short stacking energy: -144.474
Base-Backbone interact. energy: -0.245
local terms energy: -138.297862
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -43.799
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -495.716419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.136052 (E_RNA)
where:
Base-Base interactions energy: -348.912
where: short stacking energy: -124.758
Base-Backbone interact. energy: -0.011
local terms energy: -147.213137
where:
bonds (distance) C4'-P energy: -20.645
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -574.485035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.485035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.719672 (E_RNA)
where:
Base-Base interactions energy: -407.943
where: short stacking energy: -162.054
Base-Backbone interact. energy: -0.001
local terms energy: -166.775322
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -32.921
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -49.130
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: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -567.063679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.063679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.216027 (E_RNA)
where:
Base-Base interactions energy: -401.185
where: short stacking energy: -160.813
Base-Backbone interact. energy: -0.114
local terms energy: -165.997017
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -551.855235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.855235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.088711 (E_RNA)
where:
Base-Base interactions energy: -394.213
where: short stacking energy: -153.278
Base-Backbone interact. energy: 0.792
local terms energy: -158.667506
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -47.835
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: 289
Temperature: 1.050000
Total energy: -531.612087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.172682 (E_RNA)
where:
Base-Base interactions energy: -372.277
where: short stacking energy: -150.268
Base-Backbone interact. energy: -0.881
local terms energy: -159.014972
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -47.063
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: 3
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -522.510003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.510003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.779588 (E_RNA)
where:
Base-Base interactions energy: -376.810
where: short stacking energy: -142.041
Base-Backbone interact. energy: -0.488
local terms energy: -145.481042
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -43.633
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -519.405198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.805889 (E_RNA)
where:
Base-Base interactions energy: -375.999
where: short stacking energy: -150.156
Base-Backbone interact. energy: -0.001
local terms energy: -143.805877
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -30.428
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -511.122705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.122705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.511490 (E_RNA)
where:
Base-Base interactions energy: -372.914
where: short stacking energy: -147.579
Base-Backbone interact. energy: -0.022
local terms energy: -138.575901
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -23.040
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -519.482742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.482742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.898081 (E_RNA)
where:
Base-Base interactions energy: -371.050
where: short stacking energy: -143.936
Base-Backbone interact. energy: -0.045
local terms energy: -149.465954
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -44.127
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -506.580953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.580953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.911997 (E_RNA)
where:
Base-Base interactions energy: -366.507
where: short stacking energy: -142.793
Base-Backbone interact. energy: -0.312
local terms energy: -141.232899
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -36.082
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -44.285
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -472.851797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.851797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.044114 (E_RNA)
where:
Base-Base interactions energy: -341.007
where: short stacking energy: -119.938
Base-Backbone interact. energy: -0.446
local terms energy: -132.058916
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -20.487
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -42.306
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -566.561051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.643307 (E_RNA)
where:
Base-Base interactions energy: -406.790
where: short stacking energy: -162.616
Base-Backbone interact. energy: -0.173
local terms energy: -159.680403
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -50.263
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: 1
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -558.596614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.596614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.653947 (E_RNA)
where:
Base-Base interactions energy: -398.568
where: short stacking energy: -156.174
Base-Backbone interact. energy: -0.001
local terms energy: -160.085198
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -47.120
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: 2
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -534.325882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.678255 (E_RNA)
where:
Base-Base interactions energy: -381.318
where: short stacking energy: -148.143
Base-Backbone interact. energy: -0.010
local terms energy: -153.434172
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -30.842
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -48.737
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -542.852940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.852940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.926180 (E_RNA)
where:
Base-Base interactions energy: -384.618
where: short stacking energy: -149.087
Base-Backbone interact. energy: -0.291
local terms energy: -158.017038
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -529.204834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.204834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.489441 (E_RNA)
where:
Base-Base interactions energy: -382.844
where: short stacking energy: -146.490
Base-Backbone interact. energy: -0.292
local terms energy: -146.353209
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -43.720
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -519.692130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.692130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.841781 (E_RNA)
where:
Base-Base interactions energy: -388.499
where: short stacking energy: -156.487
Base-Backbone interact. energy: -0.001
local terms energy: -132.015833
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -513.611387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.611387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.345457 (E_RNA)
where:
Base-Base interactions energy: -369.609
where: short stacking energy: -143.090
Base-Backbone interact. energy: -0.003
local terms energy: -144.734263
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -26.258
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -46.932
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: 8, replica: 5
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -518.601595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.601595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.894409 (E_RNA)
where:
Base-Base interactions energy: -378.988
where: short stacking energy: -139.213
Base-Backbone interact. energy: -0.005
local terms energy: -139.901676
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -23.145
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -46.143
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -498.509086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.509086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.885301 (E_RNA)
where:
Base-Base interactions energy: -356.757
where: short stacking energy: -134.951
Base-Backbone interact. energy: -0.005
local terms energy: -142.122839
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -20.726
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -43.893
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -497.431535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.431535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.198903 (E_RNA)
where:
Base-Base interactions energy: -364.954
where: short stacking energy: -135.564
Base-Backbone interact. energy: -0.070
local terms energy: -133.174593
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -41.151
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: 1, replica: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -574.807116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.807116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.874543 (E_RNA)
where:
Base-Base interactions energy: -407.554
where: short stacking energy: -160.087
Base-Backbone interact. energy: -0.000
local terms energy: -167.320046
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -51.675
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: 1
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -545.342607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.342607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.718447 (E_RNA)
where:
Base-Base interactions energy: -393.487
where: short stacking energy: -154.244
Base-Backbone interact. energy: -0.038
local terms energy: -152.193751
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -19.757
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -543.079390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.079390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.354504 (E_RNA)
where:
Base-Base interactions energy: -389.286
where: short stacking energy: -152.463
Base-Backbone interact. energy: -0.149
local terms energy: -155.354648
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -547.550063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.550063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.669949 (E_RNA)
where:
Base-Base interactions energy: -387.265
where: short stacking energy: -154.579
Base-Backbone interact. energy: -0.156
local terms energy: -160.248691
where:
bonds (distance) C4'-P energy: -26.611
bonds (distance) P-C4' energy: -32.670
flat angles C4'-P-C4' energy: -24.930
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -50.949
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: 4
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -530.528467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.528467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.068962 (E_RNA)
where:
Base-Base interactions energy: -388.311
where: short stacking energy: -153.117
Base-Backbone interact. energy: -0.027
local terms energy: -142.730370
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -48.383
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -513.867435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.867435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.031206 (E_RNA)
where:
Base-Base interactions energy: -376.551
where: short stacking energy: -150.401
Base-Backbone interact. energy: -0.045
local terms energy: -137.434710
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -22.862
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -44.381
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -517.516074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.516074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.661309 (E_RNA)
where:
Base-Base interactions energy: -369.592
where: short stacking energy: -142.242
Base-Backbone interact. energy: -0.003
local terms energy: -148.516683
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -21.673
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -46.918
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -515.587337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.587337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.030538 (E_RNA)
where:
Base-Base interactions energy: -374.155
where: short stacking energy: -147.761
Base-Backbone interact. energy: 0.290
local terms energy: -143.473807
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -20.329
flat angles C4'-P-C4' energy: -31.255
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -491.865981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.865981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.283896 (E_RNA)
where:
Base-Base interactions energy: -362.452
where: short stacking energy: -145.078
Base-Backbone interact. energy: -0.172
local terms energy: -129.799350
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -20.909
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -505.525817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.623503 (E_RNA)
where:
Base-Base interactions energy: -366.145
where: short stacking energy: -137.339
Base-Backbone interact. energy: -0.004
local terms energy: -139.474286
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -15.034
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -47.466
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: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -564.931614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.931614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.975883 (E_RNA)
where:
Base-Base interactions energy: -406.180
where: short stacking energy: -163.695
Base-Backbone interact. energy: -0.001
local terms energy: -158.794630
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -540.419706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.419706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.699752 (E_RNA)
where:
Base-Base interactions energy: -387.686
where: short stacking energy: -153.859
Base-Backbone interact. energy: -0.173
local terms energy: -154.356517
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -541.942691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.050350 (E_RNA)
where:
Base-Base interactions energy: -386.140
where: short stacking energy: -153.741
Base-Backbone interact. energy: -0.336
local terms energy: -155.574137
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -47.697
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: 2
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -527.743912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.743912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.118655 (E_RNA)
where:
Base-Base interactions energy: -385.013
where: short stacking energy: -150.027
Base-Backbone interact. energy: -0.009
local terms energy: -144.522692
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -525.152953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.152953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.428398 (E_RNA)
where:
Base-Base interactions energy: -378.478
where: short stacking energy: -149.446
Base-Backbone interact. energy: -0.028
local terms energy: -146.922590
where:
bonds (distance) C4'-P energy: -17.403
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -538.132153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.132153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.246064 (E_RNA)
where:
Base-Base interactions energy: -385.874
where: short stacking energy: -153.863
Base-Backbone interact. energy: -0.005
local terms energy: -152.366640
where:
bonds (distance) C4'-P energy: -22.452
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -46.803
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -528.390362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.390362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.815517 (E_RNA)
where:
Base-Base interactions energy: -383.580
where: short stacking energy: -149.554
Base-Backbone interact. energy: -0.001
local terms energy: -145.544427
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -24.626
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -43.929
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -503.558533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.558533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.086388 (E_RNA)
where:
Base-Base interactions energy: -358.210
where: short stacking energy: -142.606
Base-Backbone interact. energy: -0.001
local terms energy: -146.252160
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -507.935882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.935882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.956789 (E_RNA)
where:
Base-Base interactions energy: -377.069
where: short stacking energy: -147.593
Base-Backbone interact. energy: -0.006
local terms energy: -133.669356
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -16.539
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -491.350310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.350310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.010105 (E_RNA)
where:
Base-Base interactions energy: -360.730
where: short stacking energy: -135.104
Base-Backbone interact. energy: -0.494
local terms energy: -130.786525
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -43.042
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -560.261107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.261107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.501998 (E_RNA)
where:
Base-Base interactions energy: -405.506
where: short stacking energy: -164.751
Base-Backbone interact. energy: -0.001
local terms energy: -154.995106
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -50.484
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: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -544.438698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.438698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.781966 (E_RNA)
where:
Base-Base interactions energy: -397.129
where: short stacking energy: -160.307
Base-Backbone interact. energy: -0.005
local terms energy: -148.414410
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -545.872510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.024528 (E_RNA)
where:
Base-Base interactions energy: -383.509
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.002
local terms energy: -162.513765
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -51.705
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: 6
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -538.646744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.646744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.350531 (E_RNA)
where:
Base-Base interactions energy: -380.112
where: short stacking energy: -152.150
Base-Backbone interact. energy: -0.010
local terms energy: -159.228552
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -31.499
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -44.208
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: 2
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -513.361064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.361064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.492079 (E_RNA)
where:
Base-Base interactions energy: -372.686
where: short stacking energy: -139.468
Base-Backbone interact. energy: -0.003
local terms energy: -142.445429
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -25.984
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -532.930610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.930610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.008926 (E_RNA)
where:
Base-Base interactions energy: -378.138
where: short stacking energy: -145.564
Base-Backbone interact. energy: -0.001
local terms energy: -154.870295
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -526.025700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.025700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.452181 (E_RNA)
where:
Base-Base interactions energy: -370.737
where: short stacking energy: -143.103
Base-Backbone interact. energy: -0.022
local terms energy: -156.010001
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -519.651751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.080981 (E_RNA)
where:
Base-Base interactions energy: -370.243
where: short stacking energy: -147.272
Base-Backbone interact. energy: -0.441
local terms energy: -149.396705
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -501.563188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.563188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.764286 (E_RNA)
where:
Base-Base interactions energy: -363.148
where: short stacking energy: -142.726
Base-Backbone interact. energy: -0.010
local terms energy: -138.605559
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -484.091037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.578870 (E_RNA)
where:
Base-Base interactions energy: -346.002
where: short stacking energy: -129.410
Base-Backbone interact. energy: -0.517
local terms energy: -138.059717
where:
bonds (distance) C4'-P energy: -22.452
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -561.786895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.786895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.190956 (E_RNA)
where:
Base-Base interactions energy: -397.900
where: short stacking energy: -153.541
Base-Backbone interact. energy: -0.436
local terms energy: -163.854470
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -50.676
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: 9
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -543.323696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.323696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.780877 (E_RNA)
where:
Base-Base interactions energy: -384.683
where: short stacking energy: -148.647
Base-Backbone interact. energy: -0.043
local terms energy: -159.054680
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -47.231
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: 3, replica: 6
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -553.100205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.100205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.373948 (E_RNA)
where:
Base-Base interactions energy: -401.759
where: short stacking energy: -160.564
Base-Backbone interact. energy: -0.014
local terms energy: -151.601211
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -26.509
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -47.881
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: 8
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -543.688908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.688908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.103974 (E_RNA)
where:
Base-Base interactions energy: -391.705
where: short stacking energy: -157.589
Base-Backbone interact. energy: -0.007
local terms energy: -152.391776
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -527.021618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.021618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.119585 (E_RNA)
where:
Base-Base interactions energy: -368.201
where: short stacking energy: -140.478
Base-Backbone interact. energy: -0.002
local terms energy: -158.916143
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -48.248
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -524.230425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.230425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.555900 (E_RNA)
where:
Base-Base interactions energy: -382.221
where: short stacking energy: -150.943
Base-Backbone interact. energy: -0.025
local terms energy: -142.309135
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -46.857
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: 4
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -521.870105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.870105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.920913 (E_RNA)
where:
Base-Base interactions energy: -381.719
where: short stacking energy: -149.675
Base-Backbone interact. energy: -0.029
local terms energy: -140.172699
where:
bonds (distance) C4'-P energy: -19.156
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -506.412213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.412213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.327050 (E_RNA)
where:
Base-Base interactions energy: -360.912
where: short stacking energy: -145.033
Base-Backbone interact. energy: -0.010
local terms energy: -146.771060
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -504.122938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.528624 (E_RNA)
where:
Base-Base interactions energy: -360.789
where: short stacking energy: -147.722
Base-Backbone interact. energy: -0.281
local terms energy: -143.458938
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -43.185
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: 10, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -475.412976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.412976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.145815 (E_RNA)
where:
Base-Base interactions energy: -351.767
where: short stacking energy: -133.917
Base-Backbone interact. energy: -0.004
local terms energy: -126.769972
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -41.655
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -562.936816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.936816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.113392 (E_RNA)
where:
Base-Base interactions energy: -401.027
where: short stacking energy: -160.905
Base-Backbone interact. energy: -0.006
local terms energy: -162.080673
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -32.357
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -47.911
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: 9
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -558.819000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.847932 (E_RNA)
where:
Base-Base interactions energy: -405.666
where: short stacking energy: -158.054
Base-Backbone interact. energy: -0.017
local terms energy: -153.164576
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -48.931
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: 3, replica: 6
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -555.705650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.705650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.921303 (E_RNA)
where:
Base-Base interactions energy: -399.812
where: short stacking energy: -160.429
Base-Backbone interact. energy: -0.025
local terms energy: -156.348385
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -50.923
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -536.059769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.059769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.611799 (E_RNA)
where:
Base-Base interactions energy: -385.542
where: short stacking energy: -151.671
Base-Backbone interact. energy: -0.005
local terms energy: -151.065137
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -532.627395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.732666 (E_RNA)
where:
Base-Base interactions energy: -380.684
where: short stacking energy: -142.515
Base-Backbone interact. energy: 0.646
local terms energy: -152.694542
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -525.923620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.923620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.118297 (E_RNA)
where:
Base-Base interactions energy: -380.529
where: short stacking energy: -156.224
Base-Backbone interact. energy: -0.019
local terms energy: -146.651942
where:
bonds (distance) C4'-P energy: -20.365
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -513.919377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.919377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.407189 (E_RNA)
where:
Base-Base interactions energy: -363.079
where: short stacking energy: -145.850
Base-Backbone interact. energy: -0.454
local terms energy: -150.874003
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -47.636
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: 5
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -516.713232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.874440 (E_RNA)
where:
Base-Base interactions energy: -371.854
where: short stacking energy: -144.797
Base-Backbone interact. energy: -0.098
local terms energy: -144.922653
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -496.267598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.712095 (E_RNA)
where:
Base-Base interactions energy: -363.698
where: short stacking energy: -143.296
Base-Backbone interact. energy: -0.005
local terms energy: -133.480852
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -479.927269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.927269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.566813 (E_RNA)
where:
Base-Base interactions energy: -352.454
where: short stacking energy: -133.816
Base-Backbone interact. energy: -0.581
local terms energy: -127.531604
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -25.341
flat angles P-C4'-P energy: -11.735
tors. eta vs tors. theta energy: -42.618
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: 1, replica: 9
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -558.754778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.754778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.814715 (E_RNA)
where:
Base-Base interactions energy: -402.924
where: short stacking energy: -161.966
Base-Backbone interact. energy: -0.052
local terms energy: -155.838183
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -34.799
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -46.142
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: 1
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -557.245741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.245741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.437255 (E_RNA)
where:
Base-Base interactions energy: -407.025
where: short stacking energy: -160.537
Base-Backbone interact. energy: -0.001
local terms energy: -150.483425
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -43.464
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -542.422350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.422350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.645661 (E_RNA)
where:
Base-Base interactions energy: -392.003
where: short stacking energy: -152.067
Base-Backbone interact. energy: -0.001
local terms energy: -150.641047
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -49.890
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -544.142605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.142605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.648961 (E_RNA)
where:
Base-Base interactions energy: -396.737
where: short stacking energy: -156.094
Base-Backbone interact. energy: -0.006
local terms energy: -147.906147
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -42.994
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -540.322520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.563699 (E_RNA)
where:
Base-Base interactions energy: -387.670
where: short stacking energy: -154.941
Base-Backbone interact. energy: -0.008
local terms energy: -153.565841
where:
bonds (distance) C4'-P energy: -20.805
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -51.105
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -526.725209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.785843 (E_RNA)
where:
Base-Base interactions energy: -368.548
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.001
local terms energy: -158.236790
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -23.220
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -49.104
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -518.747066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.747066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.069139 (E_RNA)
where:
Base-Base interactions energy: -379.043
where: short stacking energy: -148.107
Base-Backbone interact. energy: -0.011
local terms energy: -140.015021
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -46.923
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -509.857866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.857866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.613386 (E_RNA)
where:
Base-Base interactions energy: -370.712
where: short stacking energy: -144.083
Base-Backbone interact. energy: 0.683
local terms energy: -140.584824
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -45.578
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: 9, replica: 3
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -487.340198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.340198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.578598 (E_RNA)
where:
Base-Base interactions energy: -364.501
where: short stacking energy: -137.714
Base-Backbone interact. energy: -0.182
local terms energy: -122.895770
where:
bonds (distance) C4'-P energy: -11.682
bonds (distance) P-C4' energy: -19.571
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -41.710
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -495.731482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.731482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.350541 (E_RNA)
where:
Base-Base interactions energy: -355.339
where: short stacking energy: -134.574
Base-Backbone interact. energy: -0.009
local terms energy: -141.002591
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -20.233
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -19.558
tors. eta vs tors. theta energy: -45.811
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: 9
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -562.941029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.941029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.021542 (E_RNA)
where:
Base-Base interactions energy: -401.893
where: short stacking energy: -156.806
Base-Backbone interact. energy: -0.011
local terms energy: -161.117873
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -33.239
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -562.762029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.488338 (E_RNA)
where:
Base-Base interactions energy: -404.914
where: short stacking energy: -158.321
Base-Backbone interact. energy: -0.008
local terms energy: -158.565554
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -50.572
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: 3, replica: 1
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -553.661507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.661507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.845907 (E_RNA)
where:
Base-Base interactions energy: -394.047
where: short stacking energy: -157.370
Base-Backbone interact. energy: -0.001
local terms energy: -159.798213
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -50.286
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: 297
Temperature: 1.050000
Total energy: -528.068361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.068361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.295338 (E_RNA)
where:
Base-Base interactions energy: -375.663
where: short stacking energy: -142.914
Base-Backbone interact. energy: -0.002
local terms energy: -152.630639
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -45.731
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: 2
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -523.483464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.483464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.821989 (E_RNA)
where:
Base-Base interactions energy: -373.137
where: short stacking energy: -143.150
Base-Backbone interact. energy: 0.333
local terms energy: -151.017910
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -42.280
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: 7
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -514.711553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.711553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.004238 (E_RNA)
where:
Base-Base interactions energy: -373.833
where: short stacking energy: -146.791
Base-Backbone interact. energy: -0.022
local terms energy: -141.150142
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -42.241
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: 297
Temperature: 1.200000
Total energy: -531.570491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.570491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.658315 (E_RNA)
where:
Base-Base interactions energy: -377.600
where: short stacking energy: -149.572
Base-Backbone interact. energy: -0.002
local terms energy: -154.056300
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -24.150
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -48.309
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: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -499.045175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.045175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.422526 (E_RNA)
where:
Base-Base interactions energy: -353.649
where: short stacking energy: -140.732
Base-Backbone interact. energy: -0.001
local terms energy: -145.772418
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -498.482039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.074979 (E_RNA)
where:
Base-Base interactions energy: -366.742
where: short stacking energy: -141.914
Base-Backbone interact. energy: 3.449
local terms energy: -135.781862
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -45.153
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: 10
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -479.811074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.811074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.626586 (E_RNA)
where:
Base-Base interactions energy: -356.462
where: short stacking energy: -137.176
Base-Backbone interact. energy: -0.787
local terms energy: -125.918008
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -41.512
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -571.639552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.000181 (E_RNA)
where:
Base-Base interactions energy: -396.209
where: short stacking energy: -155.383
Base-Backbone interact. energy: -0.420
local terms energy: -175.371281
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -33.636
flat angles C4'-P-C4' energy: -34.950
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -50.663
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -538.486117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.486117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.799939 (E_RNA)
where:
Base-Base interactions energy: -393.649
where: short stacking energy: -154.878
Base-Backbone interact. energy: -0.588
local terms energy: -144.562958
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -44.098
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: 6
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -536.162100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.162100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.767018 (E_RNA)
where:
Base-Base interactions energy: -381.241
where: short stacking energy: -155.999
Base-Backbone interact. energy: -0.001
local terms energy: -155.524604
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -30.260
flat angles C4'-P-C4' energy: -26.723
flat angles P-C4'-P energy: -26.364
tors. eta vs tors. theta energy: -47.619
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -528.600668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.600668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.207123 (E_RNA)
where:
Base-Base interactions energy: -386.885
where: short stacking energy: -149.445
Base-Backbone interact. energy: -0.045
local terms energy: -142.277121
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -26.734
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -46.387
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -540.387132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.387132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.692645 (E_RNA)
where:
Base-Base interactions energy: -384.513
where: short stacking energy: -152.289
Base-Backbone interact. energy: -0.004
local terms energy: -156.175863
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -44.994
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -528.897196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.897196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.044451 (E_RNA)
where:
Base-Base interactions energy: -378.217
where: short stacking energy: -149.080
Base-Backbone interact. energy: -0.002
local terms energy: -150.825178
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -48.831
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: 7, replica: 5
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -516.895543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.074499 (E_RNA)
where:
Base-Base interactions energy: -375.647
where: short stacking energy: -153.137
Base-Backbone interact. energy: -0.251
local terms energy: -141.176729
where:
bonds (distance) C4'-P energy: -19.498
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -48.048
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: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -508.176303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.176303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.322356 (E_RNA)
where:
Base-Base interactions energy: -351.814
where: short stacking energy: -130.628
Base-Backbone interact. energy: -0.002
local terms energy: -156.506329
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -45.828
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: 9, replica: 4
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -496.452262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.452262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.663674 (E_RNA)
where:
Base-Base interactions energy: -364.961
where: short stacking energy: -135.036
Base-Backbone interact. energy: -0.005
local terms energy: -131.893890
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -472.006613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.006613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.472784 (E_RNA)
where:
Base-Base interactions energy: -333.987
where: short stacking energy: -129.459
Base-Backbone interact. energy: -0.591
local terms energy: -137.893934
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -25.313
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -42.408
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -570.837465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.837465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.913675 (E_RNA)
where:
Base-Base interactions energy: -408.347
where: short stacking energy: -161.741
Base-Backbone interact. energy: -0.041
local terms energy: -162.525543
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -558.899753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.958487 (E_RNA)
where:
Base-Base interactions energy: -402.057
where: short stacking energy: -161.816
Base-Backbone interact. energy: -0.019
local terms energy: -156.881836
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -48.044
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: 299
Temperature: 1.000000
Total energy: -538.302474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.302474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.643014 (E_RNA)
where:
Base-Base interactions energy: -395.449
where: short stacking energy: -154.694
Base-Backbone interact. energy: -0.002
local terms energy: -143.473033
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -541.527770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.527770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.736827 (E_RNA)
where:
Base-Base interactions energy: -379.269
where: short stacking energy: -150.583
Base-Backbone interact. energy: -0.254
local terms energy: -162.214110
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -47.382
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -532.156296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.156296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.554264 (E_RNA)
where:
Base-Base interactions energy: -382.620
where: short stacking energy: -148.570
Base-Backbone interact. energy: -0.003
local terms energy: -150.130649
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -44.939
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -521.857669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.857669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.555834 (E_RNA)
where:
Base-Base interactions energy: -380.536
where: short stacking energy: -149.991
Base-Backbone interact. energy: -0.001
local terms energy: -143.121183
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -44.517
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -510.161705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.447915 (E_RNA)
where:
Base-Base interactions energy: -364.417
where: short stacking energy: -139.411
Base-Backbone interact. energy: -0.005
local terms energy: -146.025449
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -44.418
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -488.550047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.550047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.030856 (E_RNA)
where:
Base-Base interactions energy: -365.761
where: short stacking energy: -144.333
Base-Backbone interact. energy: -0.303
local terms energy: -123.813504
where:
bonds (distance) C4'-P energy: -23.120
bonds (distance) P-C4' energy: -20.001
flat angles C4'-P-C4' energy: -18.710
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -503.534682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.938708 (E_RNA)
where:
Base-Base interactions energy: -380.220
where: short stacking energy: -144.070
Base-Backbone interact. energy: -0.002
local terms energy: -123.716335
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -8.555
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -499.038162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.038162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.394320 (E_RNA)
where:
Base-Base interactions energy: -360.771
where: short stacking energy: -135.758
Base-Backbone interact. energy: -0.003
local terms energy: -140.073640
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -26.061
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -563.345197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.780048 (E_RNA)
where:
Base-Base interactions energy: -395.019
where: short stacking energy: -156.309
Base-Backbone interact. energy: -0.045
local terms energy: -168.716760
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -50.822
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: 2, replica: 9
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -556.980258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.980258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.229036 (E_RNA)
where:
Base-Base interactions energy: -397.184
where: short stacking energy: -153.475
Base-Backbone interact. energy: -0.002
local terms energy: -160.043234
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -51.137
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: 3, replica: 2
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -549.025109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.025109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.167723 (E_RNA)
where:
Base-Base interactions energy: -392.911
where: short stacking energy: -158.683
Base-Backbone interact. energy: -0.004
local terms energy: -156.314369
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -548.843497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.843497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.984135 (E_RNA)
where:
Base-Base interactions energy: -381.827
where: short stacking energy: -148.565
Base-Backbone interact. energy: -0.039
local terms energy: -167.117921
where:
bonds (distance) C4'-P energy: -33.927
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -532.501091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.501091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.941047 (E_RNA)
where:
Base-Base interactions energy: -388.070
where: short stacking energy: -149.113
Base-Backbone interact. energy: -0.026
local terms energy: -145.627904
where:
bonds (distance) C4'-P energy: -17.719
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -524.344986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.344986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.155531 (E_RNA)
where:
Base-Base interactions energy: -380.135
where: short stacking energy: -151.172
Base-Backbone interact. energy: -0.157
local terms energy: -144.863402
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -45.428
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: 4
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -524.194791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.194791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.395643 (E_RNA)
where:
Base-Base interactions energy: -390.380
where: short stacking energy: -148.049
Base-Backbone interact. energy: -0.073
local terms energy: -134.620316
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -22.985
flat angles C4'-P-C4' energy: -22.941
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -513.784195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.784195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.060539 (E_RNA)
where:
Base-Base interactions energy: -370.499
where: short stacking energy: -140.386
Base-Backbone interact. energy: -0.003
local terms energy: -143.558852
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -43.622
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -503.304863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.304863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.732670 (E_RNA)
where:
Base-Base interactions energy: -379.368
where: short stacking energy: -148.329
Base-Backbone interact. energy: -0.091
local terms energy: -124.274225
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -23.947
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -42.887
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -499.285363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.285363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.632919 (E_RNA)
where:
Base-Base interactions energy: -372.300
where: short stacking energy: -141.770
Base-Backbone interact. energy: -0.038
local terms energy: -127.484665
where:
bonds (distance) C4'-P energy: -20.790
bonds (distance) P-C4' energy: -19.142
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -43.586
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -558.389610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.389610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.687781 (E_RNA)
where:
Base-Base interactions energy: -397.944
where: short stacking energy: -158.564
Base-Backbone interact. energy: -0.005
local terms energy: -161.343251
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -559.309508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.309508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.649038 (E_RNA)
where:
Base-Base interactions energy: -402.359
where: short stacking energy: -160.629
Base-Backbone interact. energy: -0.002
local terms energy: -157.288343
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -34.797
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -48.664
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: 3, replica: 9
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -540.090400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.090400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.233811 (E_RNA)
where:
Base-Base interactions energy: -392.678
where: short stacking energy: -155.997
Base-Backbone interact. energy: -0.078
local terms energy: -149.554592
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -48.678
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -546.367487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.367487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.612622 (E_RNA)
where:
Base-Base interactions energy: -391.872
where: short stacking energy: -155.931
Base-Backbone interact. energy: -0.157
local terms energy: -154.583735
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -48.007
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -538.878043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.878043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.164033 (E_RNA)
where:
Base-Base interactions energy: -385.242
where: short stacking energy: -146.955
Base-Backbone interact. energy: -0.005
local terms energy: -153.917213
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -50.120
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: 301
Temperature: 1.150000
Total energy: -529.390763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.390763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.108454 (E_RNA)
where:
Base-Base interactions energy: -373.155
where: short stacking energy: -146.553
Base-Backbone interact. energy: -0.005
local terms energy: -156.948388
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -506.140285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.140285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.770965 (E_RNA)
where:
Base-Base interactions energy: -368.670
where: short stacking energy: -140.814
Base-Backbone interact. energy: -0.054
local terms energy: -138.047101
where:
bonds (distance) C4'-P energy: -21.133
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -44.541
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: 7
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -507.511135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.511135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.963130 (E_RNA)
where:
Base-Base interactions energy: -370.902
where: short stacking energy: -148.985
Base-Backbone interact. energy: -0.078
local terms energy: -136.983236
where:
bonds (distance) C4'-P energy: -19.233
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -50.205
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -503.064305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.423610 (E_RNA)
where:
Base-Base interactions energy: -359.201
where: short stacking energy: -137.652
Base-Backbone interact. energy: -0.050
local terms energy: -144.475570
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -486.778124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.778124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.048514 (E_RNA)
where:
Base-Base interactions energy: -365.891
where: short stacking energy: -144.084
Base-Backbone interact. energy: -0.107
local terms energy: -121.050883
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -21.378
flat angles C4'-P-C4' energy: -23.841
flat angles P-C4'-P energy: -16.007
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -560.232978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.473260 (E_RNA)
where:
Base-Base interactions energy: -399.985
where: short stacking energy: -161.640
Base-Backbone interact. energy: -0.005
local terms energy: -160.482685
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -549.936537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.419834 (E_RNA)
where:
Base-Base interactions energy: -387.976
where: short stacking energy: -155.130
Base-Backbone interact. energy: -0.055
local terms energy: -162.389022
where:
bonds (distance) C4'-P energy: -30.122
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -48.235
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: 1
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -555.504638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.871003 (E_RNA)
where:
Base-Base interactions energy: -387.549
where: short stacking energy: -149.676
Base-Backbone interact. energy: -0.002
local terms energy: -168.320161
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -47.875
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: 9
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -542.436390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.436390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.589840 (E_RNA)
where:
Base-Base interactions energy: -383.302
where: short stacking energy: -146.098
Base-Backbone interact. energy: -0.002
local terms energy: -159.285953
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -47.280
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: 302
Temperature: 1.100000
Total energy: -535.432644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.432644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.525309 (E_RNA)
where:
Base-Base interactions energy: -391.038
where: short stacking energy: -152.013
Base-Backbone interact. energy: -0.009
local terms energy: -144.478285
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -47.402
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: 6, replica: 8
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -522.299760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.299760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.820838 (E_RNA)
where:
Base-Base interactions energy: -378.333
where: short stacking energy: -152.382
Base-Backbone interact. energy: -0.001
local terms energy: -144.608537
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -46.476
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -523.415879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.415879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.661380 (E_RNA)
where:
Base-Base interactions energy: -379.526
where: short stacking energy: -149.142
Base-Backbone interact. energy: -0.024
local terms energy: -144.717744
where:
bonds (distance) C4'-P energy: -19.929
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -46.044
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -497.570157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.570157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.127014 (E_RNA)
where:
Base-Base interactions energy: -359.010
where: short stacking energy: -139.856
Base-Backbone interact. energy: -0.124
local terms energy: -138.993403
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -22.993
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -18.723
tors. eta vs tors. theta energy: -41.308
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -501.221861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.221861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.754596 (E_RNA)
where:
Base-Base interactions energy: -360.140
where: short stacking energy: -134.090
Base-Backbone interact. energy: -0.005
local terms energy: -141.609454
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -23.290
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -47.931
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: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -495.278441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.278441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.808596 (E_RNA)
where:
Base-Base interactions energy: -372.685
where: short stacking energy: -151.839
Base-Backbone interact. energy: -0.022
local terms energy: -124.591844
where:
bonds (distance) C4'-P energy: -12.015
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -568.210042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.210042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.535483 (E_RNA)
where:
Base-Base interactions energy: -405.425
where: short stacking energy: -161.949
Base-Backbone interact. energy: -0.157
local terms energy: -163.052629
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -50.316
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -557.887228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.887228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.311352 (E_RNA)
where:
Base-Base interactions energy: -394.313
where: short stacking energy: -155.190
Base-Backbone interact. energy: -0.003
local terms energy: -163.996227
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -34.120
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -46.596
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: 6
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -548.192603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.192603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.556595 (E_RNA)
where:
Base-Base interactions energy: -389.610
where: short stacking energy: -154.462
Base-Backbone interact. energy: -0.001
local terms energy: -158.945836
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -541.850158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.850158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.911285 (E_RNA)
where:
Base-Base interactions energy: -380.265
where: short stacking energy: -144.339
Base-Backbone interact. energy: -0.001
local terms energy: -161.645644
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -33.842
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -44.841
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -537.103173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.103173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.444601 (E_RNA)
where:
Base-Base interactions energy: -385.072
where: short stacking energy: -146.287
Base-Backbone interact. energy: -0.001
local terms energy: -152.371527
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -526.049202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.049202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.370701 (E_RNA)
where:
Base-Base interactions energy: -387.235
where: short stacking energy: -145.579
Base-Backbone interact. energy: -0.003
local terms energy: -139.132348
where:
bonds (distance) C4'-P energy: -20.133
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -517.414725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.556786 (E_RNA)
where:
Base-Base interactions energy: -366.230
where: short stacking energy: -145.677
Base-Backbone interact. energy: -0.560
local terms energy: -150.767411
where:
bonds (distance) C4'-P energy: -17.705
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -26.853
tors. eta vs tors. theta energy: -44.161
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: 8, replica: 7
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -498.439273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.439273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.908149 (E_RNA)
where:
Base-Base interactions energy: -355.598
where: short stacking energy: -131.930
Base-Backbone interact. energy: 1.941
local terms energy: -145.526121
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -44.232
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -490.597743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.597743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.256653 (E_RNA)
where:
Base-Base interactions energy: -371.106
where: short stacking energy: -138.674
Base-Backbone interact. energy: 0.013
local terms energy: -120.163919
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -22.703
flat angles C4'-P-C4' energy: -20.555
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -42.342
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -489.234445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.234445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.949300 (E_RNA)
where:
Base-Base interactions energy: -354.128
where: short stacking energy: -135.734
Base-Backbone interact. energy: -0.012
local terms energy: -137.415978
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -25.400
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 0.715 (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: 304
Temperature: 0.900000
Total energy: -568.086279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.086279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.210581 (E_RNA)
where:
Base-Base interactions energy: -404.696
where: short stacking energy: -160.751
Base-Backbone interact. energy: -0.000
local terms energy: -163.514277
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -25.321
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -49.553
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: 2
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -559.976868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.976868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.239643 (E_RNA)
where:
Base-Base interactions energy: -399.543
where: short stacking energy: -158.381
Base-Backbone interact. energy: -0.003
local terms energy: -160.693530
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -51.103
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -549.185570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.185570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.361741 (E_RNA)
where:
Base-Base interactions energy: -387.281
where: short stacking energy: -160.740
Base-Backbone interact. energy: -0.003
local terms energy: -162.078209
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -26.952
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -533.925463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.925463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.010300 (E_RNA)
where:
Base-Base interactions energy: -389.429
where: short stacking energy: -145.298
Base-Backbone interact. energy: 0.261
local terms energy: -144.842069
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -24.463
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -17.729
tors. eta vs tors. theta energy: -43.206
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: 5, replica: 5
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -523.151721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.151721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.495952 (E_RNA)
where:
Base-Base interactions energy: -377.413
where: short stacking energy: -147.561
Base-Backbone interact. energy: -0.002
local terms energy: -146.589308
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -533.146275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.572179 (E_RNA)
where:
Base-Base interactions energy: -385.308
where: short stacking energy: -147.266
Base-Backbone interact. energy: -0.001
local terms energy: -148.263432
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -49.420
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: 304
Temperature: 1.200000
Total energy: -527.131146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.131146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.551135 (E_RNA)
where:
Base-Base interactions energy: -371.748
where: short stacking energy: -151.688
Base-Backbone interact. energy: -0.021
local terms energy: -155.782190
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -46.609
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: 7
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -506.345314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.345314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.701369 (E_RNA)
where:
Base-Base interactions energy: -364.888
where: short stacking energy: -145.791
Base-Backbone interact. energy: -0.200
local terms energy: -141.612957
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -44.633
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: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -499.770241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.770241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.118836 (E_RNA)
where:
Base-Base interactions energy: -368.845
where: short stacking energy: -141.524
Base-Backbone interact. energy: -0.240
local terms energy: -131.446932
where:
bonds (distance) C4'-P energy: -18.915
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -484.691358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.691358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.346392 (E_RNA)
where:
Base-Base interactions energy: -357.139
where: short stacking energy: -141.563
Base-Backbone interact. energy: -0.007
local terms energy: -128.200643
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -26.089
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -41.361
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: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -559.762389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.762389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.932445 (E_RNA)
where:
Base-Base interactions energy: -403.534
where: short stacking energy: -158.295
Base-Backbone interact. energy: -0.672
local terms energy: -155.726728
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -48.888
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: 2
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -561.251321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.251321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.467739 (E_RNA)
where:
Base-Base interactions energy: -390.261
where: short stacking energy: -151.643
Base-Backbone interact. energy: -0.045
local terms energy: -171.162180
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -47.966
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: 305
Temperature: 1.000000
Total energy: -548.742283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.742283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.870074 (E_RNA)
where:
Base-Base interactions energy: -388.398
where: short stacking energy: -154.562
Base-Backbone interact. energy: -0.010
local terms energy: -160.462146
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -36.441
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -47.651
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -544.368434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.515864 (E_RNA)
where:
Base-Base interactions energy: -387.300
where: short stacking energy: -145.336
Base-Backbone interact. energy: -0.035
local terms energy: -157.179971
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -539.695506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.863973 (E_RNA)
where:
Base-Base interactions energy: -385.492
where: short stacking energy: -154.205
Base-Backbone interact. energy: -0.014
local terms energy: -154.357474
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -48.991
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -524.540194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.540194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.774210 (E_RNA)
where:
Base-Base interactions energy: -376.128
where: short stacking energy: -148.704
Base-Backbone interact. energy: -0.019
local terms energy: -148.626721
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -49.712
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -518.350242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.350242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.688973 (E_RNA)
where:
Base-Base interactions energy: -381.463
where: short stacking energy: -149.371
Base-Backbone interact. energy: -0.024
local terms energy: -137.590732
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -11.758
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -518.934107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.934107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.220110 (E_RNA)
where:
Base-Base interactions energy: -380.853
where: short stacking energy: -153.536
Base-Backbone interact. energy: -0.002
local terms energy: -138.365133
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -30.483
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -498.257473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.257473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.435949 (E_RNA)
where:
Base-Base interactions energy: -358.411
where: short stacking energy: -141.426
Base-Backbone interact. energy: -0.318
local terms energy: -140.707676
where:
bonds (distance) C4'-P energy: -31.065
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -41.559
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -492.491210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.491210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.283599 (E_RNA)
where:
Base-Base interactions energy: -360.289
where: short stacking energy: -142.604
Base-Backbone interact. energy: -0.003
local terms energy: -137.430713
where:
bonds (distance) C4'-P energy: -21.685
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -22.097
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -43.349
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.440 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -561.884914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.884914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.974193 (E_RNA)
where:
Base-Base interactions energy: -396.028
where: short stacking energy: -157.113
Base-Backbone interact. energy: -0.163
local terms energy: -165.782836
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -26.577
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -553.311364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.311364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.595775 (E_RNA)
where:
Base-Base interactions energy: -392.256
where: short stacking energy: -150.728
Base-Backbone interact. energy: -0.067
local terms energy: -161.272497
where:
bonds (distance) C4'-P energy: -31.356
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -550.133095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.133095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.247607 (E_RNA)
where:
Base-Base interactions energy: -389.576
where: short stacking energy: -156.268
Base-Backbone interact. energy: -0.618
local terms energy: -160.053854
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -547.677592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.677592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.620136 (E_RNA)
where:
Base-Base interactions energy: -391.906
where: short stacking energy: -149.598
Base-Backbone interact. energy: -0.216
local terms energy: -156.498218
where:
bonds (distance) C4'-P energy: -20.914
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -45.400
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: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -539.800207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.800207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.912825 (E_RNA)
where:
Base-Base interactions energy: -386.932
where: short stacking energy: -151.166
Base-Backbone interact. energy: 1.097
local terms energy: -154.077315
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -44.805
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: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -534.678939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.678939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.179892 (E_RNA)
where:
Base-Base interactions energy: -383.846
where: short stacking energy: -146.407
Base-Backbone interact. energy: -0.299
local terms energy: -151.034366
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -522.369847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.369847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.789908 (E_RNA)
where:
Base-Base interactions energy: -377.849
where: short stacking energy: -146.231
Base-Backbone interact. energy: -0.026
local terms energy: -144.976489
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -498.372182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.883961 (E_RNA)
where:
Base-Base interactions energy: -361.604
where: short stacking energy: -138.282
Base-Backbone interact. energy: -0.291
local terms energy: -136.989422
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -23.893
flat angles C4'-P-C4' energy: -25.287
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -44.238
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -496.614297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.614297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.766138 (E_RNA)
where:
Base-Base interactions energy: -364.122
where: short stacking energy: -138.936
Base-Backbone interact. energy: -0.396
local terms energy: -134.193560
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -482.352627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.352627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.931263 (E_RNA)
where:
Base-Base interactions energy: -345.947
where: short stacking energy: -126.664
Base-Backbone interact. energy: -0.001
local terms energy: -136.983432
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -24.956
flat angles C4'-P-C4' energy: -26.231
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -556.205526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.205526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.412386 (E_RNA)
where:
Base-Base interactions energy: -394.387
where: short stacking energy: -153.109
Base-Backbone interact. energy: -0.003
local terms energy: -162.021743
where:
bonds (distance) C4'-P energy: -21.750
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -35.146
flat angles P-C4'-P energy: -28.531
tors. eta vs tors. theta energy: -45.685
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: 6
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -563.274612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.274612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.560482 (E_RNA)
where:
Base-Base interactions energy: -399.392
where: short stacking energy: -161.212
Base-Backbone interact. energy: -0.002
local terms energy: -164.165819
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -51.184
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: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -550.182044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.182044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.851782 (E_RNA)
where:
Base-Base interactions energy: -389.888
where: short stacking energy: -153.824
Base-Backbone interact. energy: -0.003
local terms energy: -160.961126
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -32.923
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -49.785
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -538.110026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.110026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.341167 (E_RNA)
where:
Base-Base interactions energy: -388.021
where: short stacking energy: -154.189
Base-Backbone interact. energy: -0.001
local terms energy: -150.318995
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -15.133
flat angles C4'-P-C4' energy: -36.466
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -47.811
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: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -527.540255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.540255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.950122 (E_RNA)
where:
Base-Base interactions energy: -374.927
where: short stacking energy: -150.935
Base-Backbone interact. energy: -0.021
local terms energy: -154.031134
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -525.229754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.229754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.416373 (E_RNA)
where:
Base-Base interactions energy: -386.430
where: short stacking energy: -150.204
Base-Backbone interact. energy: 0.413
local terms energy: -139.399291
where:
bonds (distance) C4'-P energy: -18.733
bonds (distance) P-C4' energy: -24.988
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -514.777362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.777362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.477771 (E_RNA)
where:
Base-Base interactions energy: -371.604
where: short stacking energy: -145.259
Base-Backbone interact. energy: -0.166
local terms energy: -143.707808
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -47.223
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: 8, replica: 3
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -506.883541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.883541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.195853 (E_RNA)
where:
Base-Base interactions energy: -362.387
where: short stacking energy: -137.052
Base-Backbone interact. energy: -0.057
local terms energy: -145.810137
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -497.480724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.480724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.585402 (E_RNA)
where:
Base-Base interactions energy: -359.680
where: short stacking energy: -141.724
Base-Backbone interact. energy: -0.007
local terms energy: -137.898016
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -500.709282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.709282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.154709 (E_RNA)
where:
Base-Base interactions energy: -363.636
where: short stacking energy: -145.746
Base-Backbone interact. energy: -0.014
local terms energy: -137.504508
where:
bonds (distance) C4'-P energy: -16.349
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -45.135
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: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -561.719930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.719930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.823394 (E_RNA)
where:
Base-Base interactions energy: -405.522
where: short stacking energy: -159.007
Base-Backbone interact. energy: -0.003
local terms energy: -156.297953
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -49.245
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: 6
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -566.946793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.946793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.762340 (E_RNA)
where:
Base-Base interactions energy: -403.000
where: short stacking energy: -167.088
Base-Backbone interact. energy: -0.044
local terms energy: -164.718733
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -49.711
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: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -553.810469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.810469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.086594 (E_RNA)
where:
Base-Base interactions energy: -392.922
where: short stacking energy: -156.395
Base-Backbone interact. energy: -0.006
local terms energy: -161.159263
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -543.713029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.713029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.828385 (E_RNA)
where:
Base-Base interactions energy: -381.004
where: short stacking energy: -148.546
Base-Backbone interact. energy: -0.019
local terms energy: -162.805121
where:
bonds (distance) C4'-P energy: -30.416
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -529.521829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.521829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.221007 (E_RNA)
where:
Base-Base interactions energy: -387.308
where: short stacking energy: -150.705
Base-Backbone interact. energy: -0.002
local terms energy: -142.911593
where:
bonds (distance) C4'-P energy: -14.329
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -47.274
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: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -523.083428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.083428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.391306 (E_RNA)
where:
Base-Base interactions energy: -375.807
where: short stacking energy: -146.510
Base-Backbone interact. energy: -0.138
local terms energy: -149.601702
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -524.616276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.780506 (E_RNA)
where:
Base-Base interactions energy: -375.934
where: short stacking energy: -141.755
Base-Backbone interact. energy: -0.001
local terms energy: -149.906550
where:
bonds (distance) C4'-P energy: -22.619
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -48.323
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -507.567385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.567385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.032200 (E_RNA)
where:
Base-Base interactions energy: -368.773
where: short stacking energy: -141.663
Base-Backbone interact. energy: -0.157
local terms energy: -139.101986
where:
bonds (distance) C4'-P energy: -20.927
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -517.107001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.107001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.540350 (E_RNA)
where:
Base-Base interactions energy: -371.547
where: short stacking energy: -143.669
Base-Backbone interact. energy: -0.680
local terms energy: -145.312573
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -47.093
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -500.401385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.401385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.576490 (E_RNA)
where:
Base-Base interactions energy: -365.295
where: short stacking energy: -141.397
Base-Backbone interact. energy: -0.150
local terms energy: -135.526188
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -10.594
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -569.752700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.752700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.816164 (E_RNA)
where:
Base-Base interactions energy: -408.901
where: short stacking energy: -160.444
Base-Backbone interact. energy: -0.024
local terms energy: -161.385401
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -551.651223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.975635 (E_RNA)
where:
Base-Base interactions energy: -389.992
where: short stacking energy: -154.613
Base-Backbone interact. energy: -0.044
local terms energy: -161.939807
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -550.804003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.159710 (E_RNA)
where:
Base-Base interactions energy: -396.837
where: short stacking energy: -164.485
Base-Backbone interact. energy: -0.575
local terms energy: -153.747024
where:
bonds (distance) C4'-P energy: -26.551
bonds (distance) P-C4' energy: -20.525
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -544.770746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.770746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.924295 (E_RNA)
where:
Base-Base interactions energy: -390.805
where: short stacking energy: -154.214
Base-Backbone interact. energy: -0.004
local terms energy: -154.115653
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -23.785
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -50.082
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: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -535.666889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.963353 (E_RNA)
where:
Base-Base interactions energy: -380.063
where: short stacking energy: -147.168
Base-Backbone interact. energy: -0.011
local terms energy: -155.889348
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -513.767289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.767289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.080945 (E_RNA)
where:
Base-Base interactions energy: -367.604
where: short stacking energy: -143.036
Base-Backbone interact. energy: -0.002
local terms energy: -147.353128
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -512.740436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.740436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.943846 (E_RNA)
where:
Base-Base interactions energy: -361.793
where: short stacking energy: -135.520
Base-Backbone interact. energy: -0.368
local terms energy: -153.460986
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -44.554
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -516.611843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.611843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.684352 (E_RNA)
where:
Base-Base interactions energy: -388.674
where: short stacking energy: -145.465
Base-Backbone interact. energy: -0.082
local terms energy: -130.536988
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -482.920488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.920488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.501626 (E_RNA)
where:
Base-Base interactions energy: -344.756
where: short stacking energy: -130.971
Base-Backbone interact. energy: -0.003
local terms energy: -138.742449
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -40.900
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -505.039439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.039439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.418763 (E_RNA)
where:
Base-Base interactions energy: -371.912
where: short stacking energy: -145.595
Base-Backbone interact. energy: 0.335
local terms energy: -133.842317
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -46.743
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: 1, replica: 2
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -551.061270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.278470 (E_RNA)
where:
Base-Base interactions energy: -388.832
where: short stacking energy: -147.175
Base-Backbone interact. energy: -0.013
local terms energy: -162.433734
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -28.373
tors. eta vs tors. theta energy: -45.923
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: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -561.436563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.436563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.841797 (E_RNA)
where:
Base-Base interactions energy: -403.227
where: short stacking energy: -163.056
Base-Backbone interact. energy: -0.606
local terms energy: -158.008617
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -546.698194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.698194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.031102 (E_RNA)
where:
Base-Base interactions energy: -381.307
where: short stacking energy: -148.680
Base-Backbone interact. energy: -0.002
local terms energy: -165.721291
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -48.686
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -538.621523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.621523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.679221 (E_RNA)
where:
Base-Base interactions energy: -382.712
where: short stacking energy: -147.355
Base-Backbone interact. energy: -0.000
local terms energy: -155.967383
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -47.303
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: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -539.400067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.400067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.678303 (E_RNA)
where:
Base-Base interactions energy: -389.484
where: short stacking energy: -157.741
Base-Backbone interact. energy: -0.005
local terms energy: -150.189631
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -49.166
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -523.722805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.722805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.206877 (E_RNA)
where:
Base-Base interactions energy: -391.737
where: short stacking energy: -158.710
Base-Backbone interact. energy: -0.182
local terms energy: -132.287103
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -24.168
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -46.934
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: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -509.586916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.586916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.860933 (E_RNA)
where:
Base-Base interactions energy: -369.005
where: short stacking energy: -142.510
Base-Backbone interact. energy: -0.020
local terms energy: -141.068430
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -22.399
tors. eta vs tors. theta energy: -43.129
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -506.389267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.389267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.009169 (E_RNA)
where:
Base-Base interactions energy: -374.392
where: short stacking energy: -142.534
Base-Backbone interact. energy: -0.168
local terms energy: -132.448587
where:
bonds (distance) C4'-P energy: -19.410
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -17.531
tors. eta vs tors. theta energy: -43.808
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: 9, replica: 5
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -496.441653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.566012 (E_RNA)
where:
Base-Base interactions energy: -351.756
where: short stacking energy: -135.199
Base-Backbone interact. energy: -0.100
local terms energy: -145.709937
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -23.528
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -38.239
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -487.527572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.527572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.986835 (E_RNA)
where:
Base-Base interactions energy: -349.349
where: short stacking energy: -141.005
Base-Backbone interact. energy: -0.278
local terms energy: -139.359888
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -559.036823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.150020 (E_RNA)
where:
Base-Base interactions energy: -399.840
where: short stacking energy: -160.038
Base-Backbone interact. energy: -0.060
local terms energy: -159.249802
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -48.158
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: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -565.515260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.515260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.580701 (E_RNA)
where:
Base-Base interactions energy: -404.341
where: short stacking energy: -160.196
Base-Backbone interact. energy: -0.002
local terms energy: -163.180605
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -546.118645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.118645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.562056 (E_RNA)
where:
Base-Base interactions energy: -393.801
where: short stacking energy: -157.009
Base-Backbone interact. energy: -0.001
local terms energy: -152.760176
where:
bonds (distance) C4'-P energy: -21.085
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -539.004762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.004762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.125479 (E_RNA)
where:
Base-Base interactions energy: -384.328
where: short stacking energy: -152.246
Base-Backbone interact. energy: -0.214
local terms energy: -154.582814
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -25.521
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -47.723
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: 6
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -540.385845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.385845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.673611 (E_RNA)
where:
Base-Base interactions energy: -387.812
where: short stacking energy: -155.212
Base-Backbone interact. energy: -0.004
local terms energy: -152.857646
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -49.678
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: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -522.467227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.467227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.857308 (E_RNA)
where:
Base-Base interactions energy: -364.427
where: short stacking energy: -142.780
Base-Backbone interact. energy: -0.855
local terms energy: -157.645074
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -48.936
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -514.073046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.152061 (E_RNA)
where:
Base-Base interactions energy: -370.760
where: short stacking energy: -141.017
Base-Backbone interact. energy: -0.061
local terms energy: -143.330681
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -41.409
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: 8, replica: 5
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -508.308049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.308049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.600648 (E_RNA)
where:
Base-Base interactions energy: -366.680
where: short stacking energy: -145.224
Base-Backbone interact. energy: 1.124
local terms energy: -144.044719
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -25.244
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -502.661805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.661805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.055746 (E_RNA)
where:
Base-Base interactions energy: -361.404
where: short stacking energy: -145.059
Base-Backbone interact. energy: -0.008
local terms energy: -141.643318
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -483.658825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.658825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.276343 (E_RNA)
where:
Base-Base interactions energy: -355.033
where: short stacking energy: -134.178
Base-Backbone interact. energy: -0.052
local terms energy: -129.191680
where:
bonds (distance) C4'-P energy: -14.666
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -559.978352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.978352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.239827 (E_RNA)
where:
Base-Base interactions energy: -402.398
where: short stacking energy: -156.817
Base-Backbone interact. energy: -0.007
local terms energy: -158.294524
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -47.608
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -553.103253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.103253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.340890 (E_RNA)
where:
Base-Base interactions energy: -398.968
where: short stacking energy: -161.067
Base-Backbone interact. energy: -0.001
local terms energy: -154.371553
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -48.687
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -539.684173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.112808 (E_RNA)
where:
Base-Base interactions energy: -381.590
where: short stacking energy: -154.107
Base-Backbone interact. energy: -0.001
local terms energy: -158.774173
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -535.359326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.640484 (E_RNA)
where:
Base-Base interactions energy: -385.577
where: short stacking energy: -152.668
Base-Backbone interact. energy: -0.289
local terms energy: -149.774464
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -47.134
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -531.401614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.401614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.714445 (E_RNA)
where:
Base-Base interactions energy: -374.985
where: short stacking energy: -139.974
Base-Backbone interact. energy: -0.504
local terms energy: -156.225498
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -522.236094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.236094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.617333 (E_RNA)
where:
Base-Base interactions energy: -381.727
where: short stacking energy: -145.959
Base-Backbone interact. energy: -0.317
local terms energy: -140.572669
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -15.427
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -523.765573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.853903 (E_RNA)
where:
Base-Base interactions energy: -377.032
where: short stacking energy: -144.479
Base-Backbone interact. energy: -0.575
local terms energy: -146.246717
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -14.308
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -29.207
tors. eta vs tors. theta energy: -44.707
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: 8, replica: 4
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -502.426556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.426556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.837687 (E_RNA)
where:
Base-Base interactions energy: -364.566
where: short stacking energy: -141.438
Base-Backbone interact. energy: -0.299
local terms energy: -137.973103
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -40.987
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -512.644998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.644998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.105375 (E_RNA)
where:
Base-Base interactions energy: -376.455
where: short stacking energy: -143.886
Base-Backbone interact. energy: -0.013
local terms energy: -136.638152
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -509.975794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.975794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.172966 (E_RNA)
where:
Base-Base interactions energy: -372.208
where: short stacking energy: -140.781
Base-Backbone interact. energy: -0.016
local terms energy: -137.948269
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -18.105
flat angles C4'-P-C4' energy: -27.852
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -47.968
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: 1, replica: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -569.159085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.159085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.508468 (E_RNA)
where:
Base-Base interactions energy: -404.299
where: short stacking energy: -159.511
Base-Backbone interact. energy: -0.239
local terms energy: -164.970877
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -48.342
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: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -547.866897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.866897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.032183 (E_RNA)
where:
Base-Base interactions energy: -392.757
where: short stacking energy: -151.215
Base-Backbone interact. energy: -0.001
local terms energy: -155.274510
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -550.026198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.026198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.517909 (E_RNA)
where:
Base-Base interactions energy: -393.121
where: short stacking energy: -151.689
Base-Backbone interact. energy: -0.117
local terms energy: -157.280080
where:
bonds (distance) C4'-P energy: -31.192
bonds (distance) P-C4' energy: -33.640
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -16.026
tors. eta vs tors. theta energy: -47.098
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: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -536.755286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.755286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.901567 (E_RNA)
where:
Base-Base interactions energy: -380.458
where: short stacking energy: -143.726
Base-Backbone interact. energy: -0.001
local terms energy: -156.442198
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -44.440
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: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -528.274931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.274931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.486669 (E_RNA)
where:
Base-Base interactions energy: -381.290
where: short stacking energy: -146.415
Base-Backbone interact. energy: -0.145
local terms energy: -147.052235
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -47.438
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: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -521.600969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.600969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.947363 (E_RNA)
where:
Base-Base interactions energy: -370.669
where: short stacking energy: -143.677
Base-Backbone interact. energy: 1.948
local terms energy: -153.226447
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -516.912976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.912976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.137493 (E_RNA)
where:
Base-Base interactions energy: -377.889
where: short stacking energy: -152.968
Base-Backbone interact. energy: -0.058
local terms energy: -139.190800
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -43.977
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: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -504.943105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.943105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.112084 (E_RNA)
where:
Base-Base interactions energy: -370.677
where: short stacking energy: -142.185
Base-Backbone interact. energy: -0.011
local terms energy: -134.453131
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -493.289637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.289637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.737744 (E_RNA)
where:
Base-Base interactions energy: -350.491
where: short stacking energy: -129.883
Base-Backbone interact. energy: 0.446
local terms energy: -143.692677
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -43.045
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -491.939955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.939955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.552044 (E_RNA)
where:
Base-Base interactions energy: -343.571
where: short stacking energy: -133.674
Base-Backbone interact. energy: -0.092
local terms energy: -148.888990
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -42.170
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: 1, replica: 9
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -557.259723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.259723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.787023 (E_RNA)
where:
Base-Base interactions energy: -400.326
where: short stacking energy: -156.348
Base-Backbone interact. energy: -0.008
local terms energy: -157.452942
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -49.863
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: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -556.286972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.286972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.697599 (E_RNA)
where:
Base-Base interactions energy: -397.520
where: short stacking energy: -157.838
Base-Backbone interact. energy: -0.000
local terms energy: -159.177508
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -49.074
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: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -548.696220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.040159 (E_RNA)
where:
Base-Base interactions energy: -396.187
where: short stacking energy: -157.612
Base-Backbone interact. energy: -0.001
local terms energy: -152.851563
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -48.113
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -546.821901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.821901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.166478 (E_RNA)
where:
Base-Base interactions energy: -392.973
where: short stacking energy: -153.259
Base-Backbone interact. energy: -0.007
local terms energy: -154.186587
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -536.729655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.729655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.501921 (E_RNA)
where:
Base-Base interactions energy: -386.028
where: short stacking energy: -155.942
Base-Backbone interact. energy: -0.001
local terms energy: -151.472997
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -45.392
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: 6, replica: 8
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -520.588917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.588917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.925829 (E_RNA)
where:
Base-Base interactions energy: -364.172
where: short stacking energy: -136.730
Base-Backbone interact. energy: -0.007
local terms energy: -156.746400
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -33.589
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -527.385847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.385847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.707215 (E_RNA)
where:
Base-Base interactions energy: -368.618
where: short stacking energy: -151.706
Base-Backbone interact. energy: -0.002
local terms energy: -159.133349
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -519.522491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.522491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.978935 (E_RNA)
where:
Base-Base interactions energy: -377.316
where: short stacking energy: -150.221
Base-Backbone interact. energy: -0.030
local terms energy: -142.633158
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: -47.003
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: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -506.349010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.349010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.596461 (E_RNA)
where:
Base-Base interactions energy: -372.804
where: short stacking energy: -142.638
Base-Backbone interact. energy: -0.101
local terms energy: -133.691107
where:
bonds (distance) C4'-P energy: -19.268
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -46.580
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -493.726416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.726416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.787985 (E_RNA)
where:
Base-Base interactions energy: -362.252
where: short stacking energy: -143.320
Base-Backbone interact. energy: -0.164
local terms energy: -131.371850
where:
bonds (distance) C4'-P energy: -21.095
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -43.484
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -556.772347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.772347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.056817 (E_RNA)
where:
Base-Base interactions energy: -389.979
where: short stacking energy: -151.833
Base-Backbone interact. energy: -0.037
local terms energy: -167.040463
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -26.530
tors. eta vs tors. theta energy: -47.914
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: 1
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -558.824957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.824957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.911179 (E_RNA)
where:
Base-Base interactions energy: -398.755
where: short stacking energy: -163.832
Base-Backbone interact. energy: -0.402
local terms energy: -159.753758
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -562.257517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.257517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.451881 (E_RNA)
where:
Base-Base interactions energy: -390.490
where: short stacking energy: -154.076
Base-Backbone interact. energy: -0.321
local terms energy: -171.641376
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -31.777
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -48.610
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: 315
Temperature: 1.050000
Total energy: -549.292452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.292452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.706230 (E_RNA)
where:
Base-Base interactions energy: -398.076
where: short stacking energy: -160.029
Base-Backbone interact. energy: -0.003
local terms energy: -151.626969
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -536.266399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.372759 (E_RNA)
where:
Base-Base interactions energy: -388.334
where: short stacking energy: -155.280
Base-Backbone interact. energy: -0.240
local terms energy: -148.166565
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -47.416
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -533.980159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.980159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.130510 (E_RNA)
where:
Base-Base interactions energy: -391.010
where: short stacking energy: -154.698
Base-Backbone interact. energy: -0.080
local terms energy: -143.040806
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -523.769933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.769933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.332742 (E_RNA)
where:
Base-Base interactions energy: -391.244
where: short stacking energy: -156.406
Base-Backbone interact. energy: -0.009
local terms energy: -133.118421
where:
bonds (distance) C4'-P energy: -11.303
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -512.370244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.370244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.676774 (E_RNA)
where:
Base-Base interactions energy: -375.476
where: short stacking energy: -145.931
Base-Backbone interact. energy: -0.071
local terms energy: -137.130668
where:
bonds (distance) C4'-P energy: -19.461
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -41.806
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -501.129190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.129190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.279496 (E_RNA)
where:
Base-Base interactions energy: -372.136
where: short stacking energy: -144.148
Base-Backbone interact. energy: 0.287
local terms energy: -129.430257
where:
bonds (distance) C4'-P energy: -6.599
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -23.855
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -46.006
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: 10, replica: 4
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -495.072812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.072812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.354450 (E_RNA)
where:
Base-Base interactions energy: -351.519
where: short stacking energy: -130.893
Base-Backbone interact. energy: 0.545
local terms energy: -144.623962
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -15.792
flat angles C4'-P-C4' energy: -33.001
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -46.381
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -567.493570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.493570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.017546 (E_RNA)
where:
Base-Base interactions energy: -413.363
where: short stacking energy: -167.771
Base-Backbone interact. energy: -0.114
local terms energy: -154.539926
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -48.028
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -559.428428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.785482 (E_RNA)
where:
Base-Base interactions energy: -402.638
where: short stacking energy: -159.712
Base-Backbone interact. energy: -0.113
local terms energy: -157.034512
where:
bonds (distance) C4'-P energy: -25.800
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -49.753
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -544.613246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.613246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.980482 (E_RNA)
where:
Base-Base interactions energy: -395.411
where: short stacking energy: -160.087
Base-Backbone interact. energy: -0.161
local terms energy: -149.408254
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -49.161
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -543.784641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.784641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.991719 (E_RNA)
where:
Base-Base interactions energy: -386.071
where: short stacking energy: -155.778
Base-Backbone interact. energy: -0.125
local terms energy: -158.264546
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -525.373282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.373282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.696336 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -145.564
Base-Backbone interact. energy: -0.491
local terms energy: -144.465870
where:
bonds (distance) C4'-P energy: -20.679
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -524.619450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.619450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.107834 (E_RNA)
where:
Base-Base interactions energy: -378.707
where: short stacking energy: -146.925
Base-Backbone interact. energy: -0.002
local terms energy: -146.399019
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -45.778
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: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -508.688921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.077391 (E_RNA)
where:
Base-Base interactions energy: -374.166
where: short stacking energy: -150.036
Base-Backbone interact. energy: -0.093
local terms energy: -134.818868
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -24.300
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -511.154015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.375504 (E_RNA)
where:
Base-Base interactions energy: -375.526
where: short stacking energy: -144.799
Base-Backbone interact. energy: -0.013
local terms energy: -135.836995
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -44.812
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -499.744715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.744715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.091506 (E_RNA)
where:
Base-Base interactions energy: -361.857
where: short stacking energy: -136.808
Base-Backbone interact. energy: -0.310
local terms energy: -137.924599
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -44.613
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -482.436093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.436093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.994974 (E_RNA)
where:
Base-Base interactions energy: -357.401
where: short stacking energy: -133.592
Base-Backbone interact. energy: -0.240
local terms energy: -125.353403
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -43.306
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -573.048261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.048261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.340571 (E_RNA)
where:
Base-Base interactions energy: -405.496
where: short stacking energy: -169.108
Base-Backbone interact. energy: -0.155
local terms energy: -167.688857
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -50.801
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: 2, replica: 1
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -550.879072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.879072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.098917 (E_RNA)
where:
Base-Base interactions energy: -388.988
where: short stacking energy: -145.009
Base-Backbone interact. energy: -0.578
local terms energy: -161.533174
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -541.139813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.139813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.815218 (E_RNA)
where:
Base-Base interactions energy: -394.461
where: short stacking energy: -154.114
Base-Backbone interact. energy: -0.003
local terms energy: -147.351701
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -47.511
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: 2
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -517.995177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.995177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.298913 (E_RNA)
where:
Base-Base interactions energy: -368.607
where: short stacking energy: -141.583
Base-Backbone interact. energy: -0.186
local terms energy: -149.506078
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -40.428
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -534.202441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.202441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.568934 (E_RNA)
where:
Base-Base interactions energy: -387.712
where: short stacking energy: -149.328
Base-Backbone interact. energy: -0.355
local terms energy: -146.502360
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -43.433
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: 6, replica: 6
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -527.636811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.636811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.154900 (E_RNA)
where:
Base-Base interactions energy: -375.065
where: short stacking energy: -153.029
Base-Backbone interact. energy: -0.001
local terms energy: -153.089378
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -49.004
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: 7, replica: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -523.325811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.325811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.012674 (E_RNA)
where:
Base-Base interactions energy: -374.023
where: short stacking energy: -145.009
Base-Backbone interact. energy: -0.002
local terms energy: -149.988456
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -511.532442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.532442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.889782 (E_RNA)
where:
Base-Base interactions energy: -368.149
where: short stacking energy: -143.784
Base-Backbone interact. energy: -0.820
local terms energy: -142.919918
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -497.888424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.888424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.293036 (E_RNA)
where:
Base-Base interactions energy: -367.934
where: short stacking energy: -134.397
Base-Backbone interact. energy: -0.020
local terms energy: -130.338593
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -23.210
flat angles C4'-P-C4' energy: -22.961
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -43.378
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: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -516.646845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.646845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.937609 (E_RNA)
where:
Base-Base interactions energy: -381.016
where: short stacking energy: -150.908
Base-Backbone interact. energy: -0.002
local terms energy: -135.919662
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -46.170
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: 1, replica: 9
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -570.790007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.980145 (E_RNA)
where:
Base-Base interactions energy: -402.997
where: short stacking energy: -160.586
Base-Backbone interact. energy: 0.278
local terms energy: -168.260736
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -35.941
flat angles P-C4'-P energy: -25.340
tors. eta vs tors. theta energy: -52.060
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: 1
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -553.571573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.571573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.824584 (E_RNA)
where:
Base-Base interactions energy: -398.226
where: short stacking energy: -157.358
Base-Backbone interact. energy: -0.219
local terms energy: -155.379442
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -27.962
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -48.450
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: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -546.332068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.332068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.486824 (E_RNA)
where:
Base-Base interactions energy: -391.621
where: short stacking energy: -155.596
Base-Backbone interact. energy: -0.023
local terms energy: -154.843099
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -48.960
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: 2
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -541.584640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.584640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.061464 (E_RNA)
where:
Base-Base interactions energy: -372.657
where: short stacking energy: -149.458
Base-Backbone interact. energy: -0.024
local terms energy: -169.380274
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -541.773852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.049173 (E_RNA)
where:
Base-Base interactions energy: -388.967
where: short stacking energy: -153.277
Base-Backbone interact. energy: -0.790
local terms energy: -152.292682
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -33.948
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -529.304240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.304240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.671038 (E_RNA)
where:
Base-Base interactions energy: -387.760
where: short stacking energy: -151.956
Base-Backbone interact. energy: -0.007
local terms energy: -141.903550
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -17.920
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -516.271026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.271026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.453981 (E_RNA)
where:
Base-Base interactions energy: -377.546
where: short stacking energy: -145.324
Base-Backbone interact. energy: -0.001
local terms energy: -138.907216
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -45.859
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -534.005015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.005015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.433887 (E_RNA)
where:
Base-Base interactions energy: -380.115
where: short stacking energy: -149.749
Base-Backbone interact. energy: -0.428
local terms energy: -153.890092
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -20.914
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -48.643
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -492.461767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.393405 (E_RNA)
where:
Base-Base interactions energy: -365.947
where: short stacking energy: -144.304
Base-Backbone interact. energy: -0.003
local terms energy: -127.928083
where:
bonds (distance) C4'-P energy: -8.956
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -45.957
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -516.743627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.743627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.249244 (E_RNA)
where:
Base-Base interactions energy: -376.039
where: short stacking energy: -147.928
Base-Backbone interact. energy: -0.002
local terms energy: -141.868029
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -24.283
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -47.271
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -564.660419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.660419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.977100 (E_RNA)
where:
Base-Base interactions energy: -398.798
where: short stacking energy: -160.029
Base-Backbone interact. energy: -0.146
local terms energy: -166.033310
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -48.728
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: 5
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -556.460591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.460591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.690782 (E_RNA)
where:
Base-Base interactions energy: -398.197
where: short stacking energy: -159.521
Base-Backbone interact. energy: -0.000
local terms energy: -158.493529
where:
bonds (distance) C4'-P energy: -27.240
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -51.183
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -550.658707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.658707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.068781 (E_RNA)
where:
Base-Base interactions energy: -390.502
where: short stacking energy: -156.690
Base-Backbone interact. energy: -0.019
local terms energy: -161.527766
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -35.468
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -48.310
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -544.729593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.729593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.197614 (E_RNA)
where:
Base-Base interactions energy: -396.864
where: short stacking energy: -161.745
Base-Backbone interact. energy: 0.444
local terms energy: -148.777796
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -530.381043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.381043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.676912 (E_RNA)
where:
Base-Base interactions energy: -388.626
where: short stacking energy: -153.592
Base-Backbone interact. energy: -0.046
local terms energy: -142.113496
where:
bonds (distance) C4'-P energy: -21.073
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -512.112574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.112574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.569474 (E_RNA)
where:
Base-Base interactions energy: -382.129
where: short stacking energy: -145.876
Base-Backbone interact. energy: -0.315
local terms energy: -130.125186
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -18.402
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -43.166
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: 319
Temperature: 1.200000
Total energy: -524.715457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.715457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.840551 (E_RNA)
where:
Base-Base interactions energy: -380.358
where: short stacking energy: -145.749
Base-Backbone interact. energy: -0.011
local terms energy: -144.471936
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -44.008
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -520.160352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.160352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.882192 (E_RNA)
where:
Base-Base interactions energy: -380.894
where: short stacking energy: -151.842
Base-Backbone interact. energy: -0.161
local terms energy: -139.827624
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -42.834
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: 319
Temperature: 1.300000
Total energy: -503.154010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.154010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.886595 (E_RNA)
where:
Base-Base interactions energy: -363.362
where: short stacking energy: -140.930
Base-Backbone interact. energy: -0.078
local terms energy: -140.446876
where:
bonds (distance) C4'-P energy: -20.210
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -45.118
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: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -494.458113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.458113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.833957 (E_RNA)
where:
Base-Base interactions energy: -348.048
where: short stacking energy: -139.291
Base-Backbone interact. energy: -0.005
local terms energy: -147.351308
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -44.103
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -571.661023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.661023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.037495 (E_RNA)
where:
Base-Base interactions energy: -401.323
where: short stacking energy: -160.437
Base-Backbone interact. energy: -0.164
local terms energy: -170.550290
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -31.701
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -27.705
tors. eta vs tors. theta energy: -49.931
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: 9
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -559.261539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.261539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.509651 (E_RNA)
where:
Base-Base interactions energy: -396.072
where: short stacking energy: -157.970
Base-Backbone interact. energy: -0.000
local terms energy: -163.437790
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -34.922
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -48.563
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -554.154914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.154914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.318528 (E_RNA)
where:
Base-Base interactions energy: -389.146
where: short stacking energy: -150.986
Base-Backbone interact. energy: -0.123
local terms energy: -165.049768
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -49.215
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: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -547.393522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.393522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.723879 (E_RNA)
where:
Base-Base interactions energy: -387.747
where: short stacking energy: -150.527
Base-Backbone interact. energy: -0.248
local terms energy: -160.868422
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -523.994818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.994818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.516823 (E_RNA)
where:
Base-Base interactions energy: -374.565
where: short stacking energy: -144.464
Base-Backbone interact. energy: -0.009
local terms energy: -149.942428
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -27.813
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -42.747
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -528.797358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.797358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.184446 (E_RNA)
where:
Base-Base interactions energy: -375.307
where: short stacking energy: -145.159
Base-Backbone interact. energy: -0.006
local terms energy: -153.872082
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -48.864
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: 320
Temperature: 1.200000
Total energy: -525.448652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.448652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.847007 (E_RNA)
where:
Base-Base interactions energy: -382.931
where: short stacking energy: -148.364
Base-Backbone interact. energy: 0.083
local terms energy: -142.998402
where:
bonds (distance) C4'-P energy: -21.009
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -516.763568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.763568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.685336 (E_RNA)
where:
Base-Base interactions energy: -381.052
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.003
local terms energy: -136.630267
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -20.671
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -493.843421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.843421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.306680 (E_RNA)
where:
Base-Base interactions energy: -355.256
where: short stacking energy: -130.121
Base-Backbone interact. energy: -0.004
local terms energy: -139.231835
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -493.181888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.181888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.807936 (E_RNA)
where:
Base-Base interactions energy: -359.095
where: short stacking energy: -139.557
Base-Backbone interact. energy: -0.379
local terms energy: -137.893172
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -42.114
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.560 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -563.657769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.657769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.877609 (E_RNA)
where:
Base-Base interactions energy: -398.283
where: short stacking energy: -160.558
Base-Backbone interact. energy: -0.000
local terms energy: -165.594503
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -50.252
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -563.220364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.220364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.684899 (E_RNA)
where:
Base-Base interactions energy: -395.962
where: short stacking energy: -156.645
Base-Backbone interact. energy: -0.008
local terms energy: -168.030617
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -548.173497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.286676 (E_RNA)
where:
Base-Base interactions energy: -390.870
where: short stacking energy: -148.922
Base-Backbone interact. energy: -0.005
local terms energy: -157.411890
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -533.060907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.060907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.579123 (E_RNA)
where:
Base-Base interactions energy: -376.568
where: short stacking energy: -144.983
Base-Backbone interact. energy: -0.471
local terms energy: -158.371385
where:
bonds (distance) C4'-P energy: -29.529
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -520.818153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.818153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.120072 (E_RNA)
where:
Base-Base interactions energy: -376.877
where: short stacking energy: -145.143
Base-Backbone interact. energy: -0.006
local terms energy: -144.236715
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -46.704
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: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -531.622081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.622081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.877790 (E_RNA)
where:
Base-Base interactions energy: -374.332
where: short stacking energy: -147.821
Base-Backbone interact. energy: -0.006
local terms energy: -157.539651
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -32.451
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -526.095030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.095030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.489836 (E_RNA)
where:
Base-Base interactions energy: -378.714
where: short stacking energy: -151.110
Base-Backbone interact. energy: -0.158
local terms energy: -147.617622
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -20.987
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -47.282
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: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -512.678359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.678359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.419996 (E_RNA)
where:
Base-Base interactions energy: -363.135
where: short stacking energy: -143.869
Base-Backbone interact. energy: -0.008
local terms energy: -150.277143
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -47.014
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -493.959234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.959234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.672550 (E_RNA)
where:
Base-Base interactions energy: -351.305
where: short stacking energy: -129.788
Base-Backbone interact. energy: -0.013
local terms energy: -145.002925
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -488.878383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.878383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.328923 (E_RNA)
where:
Base-Base interactions energy: -358.227
where: short stacking energy: -135.939
Base-Backbone interact. energy: -0.095
local terms energy: -131.007320
where:
bonds (distance) C4'-P energy: -20.124
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -22.698
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -572.263838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.263838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.532686 (E_RNA)
where:
Base-Base interactions energy: -403.916
where: short stacking energy: -161.261
Base-Backbone interact. energy: -0.054
local terms energy: -168.562911
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -50.312
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: 5
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -556.733641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.733641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.940361 (E_RNA)
where:
Base-Base interactions energy: -404.082
where: short stacking energy: -157.951
Base-Backbone interact. energy: -0.292
local terms energy: -152.566285
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -49.278
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -542.300144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.585884 (E_RNA)
where:
Base-Base interactions energy: -379.321
where: short stacking energy: -151.125
Base-Backbone interact. energy: -0.007
local terms energy: -164.331012
where:
bonds (distance) C4'-P energy: -29.877
bonds (distance) P-C4' energy: -33.800
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -541.005975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.005975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.462014 (E_RNA)
where:
Base-Base interactions energy: -383.065
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.001
local terms energy: -158.395985
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -49.198
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: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -525.697768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.066858 (E_RNA)
where:
Base-Base interactions energy: -381.720
where: short stacking energy: -150.646
Base-Backbone interact. energy: -0.012
local terms energy: -144.334418
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -41.387
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: 6, replica: 1
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -517.809385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.809385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.290399 (E_RNA)
where:
Base-Base interactions energy: -373.133
where: short stacking energy: -145.791
Base-Backbone interact. energy: -0.349
local terms energy: -144.808466
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -526.218436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.218436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.534206 (E_RNA)
where:
Base-Base interactions energy: -382.560
where: short stacking energy: -146.356
Base-Backbone interact. energy: -0.778
local terms energy: -143.196251
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -20.216
flat angles C4'-P-C4' energy: -27.411
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -46.727
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -505.306440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.511091 (E_RNA)
where:
Base-Base interactions energy: -368.330
where: short stacking energy: -144.421
Base-Backbone interact. energy: -0.002
local terms energy: -137.179185
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -23.831
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -513.160284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.160284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.648643 (E_RNA)
where:
Base-Base interactions energy: -367.962
where: short stacking energy: -145.461
Base-Backbone interact. energy: -0.006
local terms energy: -145.680248
where:
bonds (distance) C4'-P energy: -25.836
bonds (distance) P-C4' energy: -18.179
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -46.449
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -495.054373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.054373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.655861 (E_RNA)
where:
Base-Base interactions energy: -366.131
where: short stacking energy: -137.033
Base-Backbone interact. energy: -0.027
local terms energy: -132.160480
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -566.100353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.100353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.266871 (E_RNA)
where:
Base-Base interactions energy: -394.608
where: short stacking energy: -161.569
Base-Backbone interact. energy: -0.289
local terms energy: -171.370463
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -48.155
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -564.890473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.890473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.974066 (E_RNA)
where:
Base-Base interactions energy: -403.277
where: short stacking energy: -161.370
Base-Backbone interact. energy: -0.002
local terms energy: -161.695176
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -27.192
tors. eta vs tors. theta energy: -49.284
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: 10
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -549.175073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.175073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.451844 (E_RNA)
where:
Base-Base interactions energy: -391.218
where: short stacking energy: -160.645
Base-Backbone interact. energy: -0.003
local terms energy: -158.231623
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -27.295
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -538.184992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.184992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.389133 (E_RNA)
where:
Base-Base interactions energy: -387.117
where: short stacking energy: -149.886
Base-Backbone interact. energy: -0.022
local terms energy: -151.249609
where:
bonds (distance) C4'-P energy: -22.655
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -48.465
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: 6
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -529.459890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.459890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.819656 (E_RNA)
where:
Base-Base interactions energy: -377.352
where: short stacking energy: -145.872
Base-Backbone interact. energy: -0.006
local terms energy: -152.462118
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -45.583
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: 8
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -520.805783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.805783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.950812 (E_RNA)
where:
Base-Base interactions energy: -377.288
where: short stacking energy: -147.188
Base-Backbone interact. energy: -0.002
local terms energy: -143.660403
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -15.310
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -533.253849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.253849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.455035 (E_RNA)
where:
Base-Base interactions energy: -389.707
where: short stacking energy: -155.326
Base-Backbone interact. energy: 0.024
local terms energy: -143.772483
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -49.674
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: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -519.509990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.509990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.682093 (E_RNA)
where:
Base-Base interactions energy: -367.545
where: short stacking energy: -134.665
Base-Backbone interact. energy: -0.893
local terms energy: -152.244081
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -485.395341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.002507 (E_RNA)
where:
Base-Base interactions energy: -352.267
where: short stacking energy: -129.949
Base-Backbone interact. energy: -0.078
local terms energy: -133.657445
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -469.077891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.077891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.619183 (E_RNA)
where:
Base-Base interactions energy: -335.279
where: short stacking energy: -129.353
Base-Backbone interact. energy: -0.001
local terms energy: -134.338513
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -26.801
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -44.791
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: 9
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -571.593646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.593646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.819309 (E_RNA)
where:
Base-Base interactions energy: -404.310
where: short stacking energy: -156.290
Base-Backbone interact. energy: -0.153
local terms energy: -167.356795
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -37.544
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -555.760291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.760291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.832877 (E_RNA)
where:
Base-Base interactions energy: -397.900
where: short stacking energy: -154.314
Base-Backbone interact. energy: -0.013
local terms energy: -157.919693
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -27.931
tors. eta vs tors. theta energy: -46.923
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: 3
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -540.425058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.693670 (E_RNA)
where:
Base-Base interactions energy: -391.884
where: short stacking energy: -157.364
Base-Backbone interact. energy: -0.004
local terms energy: -148.805204
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -22.253
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -542.999296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.999296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.227714 (E_RNA)
where:
Base-Base interactions energy: -394.039
where: short stacking energy: -160.158
Base-Backbone interact. energy: -0.006
local terms energy: -149.182867
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -46.621
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: 8
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -527.558347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.857259 (E_RNA)
where:
Base-Base interactions energy: -376.973
where: short stacking energy: -140.764
Base-Backbone interact. energy: -0.172
local terms energy: -150.712165
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -45.655
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -522.068369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.068369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.716420 (E_RNA)
where:
Base-Base interactions energy: -378.829
where: short stacking energy: -147.122
Base-Backbone interact. energy: -0.028
local terms energy: -143.858708
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -520.585316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.585316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.919842 (E_RNA)
where:
Base-Base interactions energy: -376.572
where: short stacking energy: -148.395
Base-Backbone interact. energy: -0.018
local terms energy: -144.329266
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -21.864
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -509.107162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.796023 (E_RNA)
where:
Base-Base interactions energy: -374.126
where: short stacking energy: -146.601
Base-Backbone interact. energy: -0.019
local terms energy: -135.893369
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -484.897512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.897512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.113881 (E_RNA)
where:
Base-Base interactions energy: -351.915
where: short stacking energy: -130.737
Base-Backbone interact. energy: -0.003
local terms energy: -135.367637
where:
bonds (distance) C4'-P energy: -19.346
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -40.309
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -485.354154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.633224 (E_RNA)
where:
Base-Base interactions energy: -357.935
where: short stacking energy: -131.074
Base-Backbone interact. energy: 0.761
local terms energy: -129.939433
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -41.713
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -567.732770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.732770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.757835 (E_RNA)
where:
Base-Base interactions energy: -401.820
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.002
local terms energy: -165.935515
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -48.338
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -558.098341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.098341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.217653 (E_RNA)
where:
Base-Base interactions energy: -394.742
where: short stacking energy: -156.313
Base-Backbone interact. energy: -0.136
local terms energy: -163.966532
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -26.980
tors. eta vs tors. theta energy: -48.915
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -553.849141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.393294 (E_RNA)
where:
Base-Base interactions energy: -395.161
where: short stacking energy: -156.590
Base-Backbone interact. energy: -0.009
local terms energy: -159.223372
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -45.677
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -537.923615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.923615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.170055 (E_RNA)
where:
Base-Base interactions energy: -396.169
where: short stacking energy: -152.619
Base-Backbone interact. energy: -0.005
local terms energy: -141.996094
where:
bonds (distance) C4'-P energy: -16.389
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -46.983
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -539.561813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.695246 (E_RNA)
where:
Base-Base interactions energy: -387.947
where: short stacking energy: -149.884
Base-Backbone interact. energy: 0.190
local terms energy: -151.938370
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -524.691578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.972241 (E_RNA)
where:
Base-Base interactions energy: -383.010
where: short stacking energy: -143.937
Base-Backbone interact. energy: -0.331
local terms energy: -141.630900
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -20.205
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -519.989830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.989830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.395659 (E_RNA)
where:
Base-Base interactions energy: -369.829
where: short stacking energy: -144.968
Base-Backbone interact. energy: -0.243
local terms energy: -150.516336
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -501.406474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.406474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.666632 (E_RNA)
where:
Base-Base interactions energy: -357.263
where: short stacking energy: -133.610
Base-Backbone interact. energy: -0.050
local terms energy: -144.353580
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -22.965
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -43.054
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: 325
Temperature: 1.300000
Total energy: -496.505666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.505666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.869188 (E_RNA)
where:
Base-Base interactions energy: -358.295
where: short stacking energy: -136.658
Base-Backbone interact. energy: -0.004
local terms energy: -138.570527
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -46.491
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: 10, replica: 7
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -481.332799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.833988 (E_RNA)
where:
Base-Base interactions energy: -356.741
where: short stacking energy: -137.904
Base-Backbone interact. energy: 0.746
local terms energy: -126.070054
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -570.058564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.229701 (E_RNA)
where:
Base-Base interactions energy: -395.999
where: short stacking energy: -161.038
Base-Backbone interact. energy: -0.002
local terms energy: -174.228575
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -35.154
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -48.799
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -561.376279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.376279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.700505 (E_RNA)
where:
Base-Base interactions energy: -392.681
where: short stacking energy: -158.795
Base-Backbone interact. energy: -0.158
local terms energy: -168.861903
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -50.993
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -541.796649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.796649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.119366 (E_RNA)
where:
Base-Base interactions energy: -386.449
where: short stacking energy: -155.540
Base-Backbone interact. energy: -0.005
local terms energy: -155.664925
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -29.933
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -536.775602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.775602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.048568 (E_RNA)
where:
Base-Base interactions energy: -389.525
where: short stacking energy: -153.430
Base-Backbone interact. energy: 0.353
local terms energy: -147.877089
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -25.335
flat angles C4'-P-C4' energy: -33.862
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -44.188
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: 6
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -527.655893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.655893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.064927 (E_RNA)
where:
Base-Base interactions energy: -376.717
where: short stacking energy: -144.310
Base-Backbone interact. energy: 0.247
local terms energy: -151.594977
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -46.873
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: 326
Temperature: 1.150000
Total energy: -530.738080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.738080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.883464 (E_RNA)
where:
Base-Base interactions energy: -380.645
where: short stacking energy: -147.507
Base-Backbone interact. energy: -0.025
local terms energy: -151.728080
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -46.323
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -537.140175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.140175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.256293 (E_RNA)
where:
Base-Base interactions energy: -385.073
where: short stacking energy: -148.263
Base-Backbone interact. energy: 0.062
local terms energy: -152.245233
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -22.418
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -47.312
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: 8, replica: 1
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -503.228681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.228681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.713738 (E_RNA)
where:
Base-Base interactions energy: -370.033
where: short stacking energy: -141.061
Base-Backbone interact. energy: -0.220
local terms energy: -133.460959
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -20.916
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -40.528
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -494.389184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.389184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.699564 (E_RNA)
where:
Base-Base interactions energy: -361.024
where: short stacking energy: -142.428
Base-Backbone interact. energy: -0.079
local terms energy: -133.634824
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.310 (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: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -488.751262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.453534 (E_RNA)
where:
Base-Base interactions energy: -357.825
where: short stacking energy: -140.100
Base-Backbone interact. energy: -0.275
local terms energy: -131.353328
where:
bonds (distance) C4'-P energy: -19.569
bonds (distance) P-C4' energy: -24.902
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -41.965
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -564.880234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.880234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.006369 (E_RNA)
where:
Base-Base interactions energy: -398.544
where: short stacking energy: -154.957
Base-Backbone interact. energy: 0.179
local terms energy: -166.641266
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -46.266
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: 5
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -545.109531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.109531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.568438 (E_RNA)
where:
Base-Base interactions energy: -389.014
where: short stacking energy: -155.444
Base-Backbone interact. energy: -0.001
local terms energy: -156.553703
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -551.954276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.954276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.318909 (E_RNA)
where:
Base-Base interactions energy: -402.702
where: short stacking energy: -158.487
Base-Backbone interact. energy: -0.001
local terms energy: -150.813552
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -548.009292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.009292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.290117 (E_RNA)
where:
Base-Base interactions energy: -391.177
where: short stacking energy: -159.929
Base-Backbone interact. energy: -0.305
local terms energy: -156.807811
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -535.271836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.271836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.633097 (E_RNA)
where:
Base-Base interactions energy: -385.475
where: short stacking energy: -155.721
Base-Backbone interact. energy: -0.017
local terms energy: -150.140975
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -48.397
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: 4
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -522.763397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.910787 (E_RNA)
where:
Base-Base interactions energy: -369.429
where: short stacking energy: -142.200
Base-Backbone interact. energy: -0.093
local terms energy: -153.388537
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -45.763
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: 7, replica: 10
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -523.141337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.141337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.425111 (E_RNA)
where:
Base-Base interactions energy: -372.373
where: short stacking energy: -147.439
Base-Backbone interact. energy: -0.047
local terms energy: -151.005202
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -31.246
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -500.313444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.552739 (E_RNA)
where:
Base-Base interactions energy: -368.726
where: short stacking energy: -148.852
Base-Backbone interact. energy: -0.271
local terms energy: -131.946874
where:
bonds (distance) C4'-P energy: -22.114
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -17.187
tors. eta vs tors. theta energy: -44.662
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -507.999117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.999117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.698882 (E_RNA)
where:
Base-Base interactions energy: -370.845
where: short stacking energy: -153.779
Base-Backbone interact. energy: -0.043
local terms energy: -137.811490
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -48.110
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: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -473.593071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.593071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.164943 (E_RNA)
where:
Base-Base interactions energy: -344.355
where: short stacking energy: -133.064
Base-Backbone interact. energy: -0.167
local terms energy: -129.642352
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -20.261
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -41.350
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: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -555.311650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.311650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.469889 (E_RNA)
where:
Base-Base interactions energy: -395.775
where: short stacking energy: -153.312
Base-Backbone interact. energy: -0.171
local terms energy: -159.523963
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -47.268
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: 9
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -563.303988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.501545 (E_RNA)
where:
Base-Base interactions energy: -397.193
where: short stacking energy: -161.423
Base-Backbone interact. energy: -0.041
local terms energy: -166.301184
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -52.468
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -548.095732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.095732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.475140 (E_RNA)
where:
Base-Base interactions energy: -391.774
where: short stacking energy: -151.696
Base-Backbone interact. energy: 0.897
local terms energy: -157.598543
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -46.693
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -538.489534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.489534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.613466 (E_RNA)
where:
Base-Base interactions energy: -385.046
where: short stacking energy: -155.517
Base-Backbone interact. energy: -0.006
local terms energy: -153.599241
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.124 (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: 4
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -527.991276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.991276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.710372 (E_RNA)
where:
Base-Base interactions energy: -380.627
where: short stacking energy: -152.119
Base-Backbone interact. energy: -0.156
local terms energy: -147.926933
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -49.519
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -520.096943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.540943 (E_RNA)
where:
Base-Base interactions energy: -373.725
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.015
local terms energy: -146.801552
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -23.302
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -521.661382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.767368 (E_RNA)
where:
Base-Base interactions energy: -383.599
where: short stacking energy: -153.662
Base-Backbone interact. energy: 0.206
local terms energy: -138.374578
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -49.155
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -508.975346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.975346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.401880 (E_RNA)
where:
Base-Base interactions energy: -372.641
where: short stacking energy: -142.553
Base-Backbone interact. energy: -0.606
local terms energy: -136.155694
where:
bonds (distance) C4'-P energy: -20.500
bonds (distance) P-C4' energy: -21.480
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -498.898922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.898922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.360044 (E_RNA)
where:
Base-Base interactions energy: -372.856
where: short stacking energy: -148.813
Base-Backbone interact. energy: -0.317
local terms energy: -126.187227
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -43.142
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -496.912258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.912258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.587003 (E_RNA)
where:
Base-Base interactions energy: -362.225
where: short stacking energy: -142.405
Base-Backbone interact. energy: -0.922
local terms energy: -134.440551
where:
bonds (distance) C4'-P energy: -19.818
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -559.722703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.722703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.848580 (E_RNA)
where:
Base-Base interactions energy: -390.391
where: short stacking energy: -153.639
Base-Backbone interact. energy: -0.244
local terms energy: -169.401358
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.126 (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: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -559.235648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.235648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.452774 (E_RNA)
where:
Base-Base interactions energy: -396.698
where: short stacking energy: -156.012
Base-Backbone interact. energy: -0.001
local terms energy: -162.789263
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -535.333747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.333747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.370329 (E_RNA)
where:
Base-Base interactions energy: -387.314
where: short stacking energy: -149.414
Base-Backbone interact. energy: -0.053
local terms energy: -148.003030
where:
bonds (distance) C4'-P energy: -21.077
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -538.754632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.754632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.031413 (E_RNA)
where:
Base-Base interactions energy: -395.225
where: short stacking energy: -157.386
Base-Backbone interact. energy: -0.011
local terms energy: -143.795706
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -25.962
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -528.540150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.540150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.805098 (E_RNA)
where:
Base-Base interactions energy: -370.948
where: short stacking energy: -142.774
Base-Backbone interact. energy: -0.010
local terms energy: -157.847075
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -523.241728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.241728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.411908 (E_RNA)
where:
Base-Base interactions energy: -383.664
where: short stacking energy: -151.296
Base-Backbone interact. energy: -0.037
local terms energy: -139.710735
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -521.602563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.602563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.833937 (E_RNA)
where:
Base-Base interactions energy: -376.572
where: short stacking energy: -147.987
Base-Backbone interact. energy: -0.007
local terms energy: -145.319268
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -28.688
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -44.540
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -528.195607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.195607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.744397 (E_RNA)
where:
Base-Base interactions energy: -369.676
where: short stacking energy: -146.340
Base-Backbone interact. energy: -0.654
local terms energy: -161.578888
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -26.377
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.164 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -506.304190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.304190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.558199 (E_RNA)
where:
Base-Base interactions energy: -373.751
where: short stacking energy: -143.253
Base-Backbone interact. energy: -0.012
local terms energy: -132.795380
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -43.324
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -495.499559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.499559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.940642 (E_RNA)
where:
Base-Base interactions energy: -352.217
where: short stacking energy: -133.382
Base-Backbone interact. energy: -0.412
local terms energy: -143.311666
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -21.858
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -44.226
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: 1, replica: 9
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -564.910662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.910662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.014523 (E_RNA)
where:
Base-Base interactions energy: -398.651
where: short stacking energy: -155.077
Base-Backbone interact. energy: -0.001
local terms energy: -166.361581
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -49.125
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: 5
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -549.837679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.837679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.207785 (E_RNA)
where:
Base-Base interactions energy: -400.887
where: short stacking energy: -159.354
Base-Backbone interact. energy: -0.001
local terms energy: -149.320077
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -49.166
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: 3, replica: 6
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -536.971068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.971068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.183790 (E_RNA)
where:
Base-Base interactions energy: -382.905
where: short stacking energy: -146.663
Base-Backbone interact. energy: -0.487
local terms energy: -153.791830
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -26.747
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -542.101405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.350049 (E_RNA)
where:
Base-Base interactions energy: -387.363
where: short stacking energy: -152.070
Base-Backbone interact. energy: -0.099
local terms energy: -154.887733
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -25.990
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -44.006
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: 4
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -533.851160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.851160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.097725 (E_RNA)
where:
Base-Base interactions energy: -384.429
where: short stacking energy: -151.925
Base-Backbone interact. energy: -0.022
local terms energy: -149.646501
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -49.559
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -526.544361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.692011 (E_RNA)
where:
Base-Base interactions energy: -375.980
where: short stacking energy: -145.561
Base-Backbone interact. energy: -0.216
local terms energy: -150.847988
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -21.012
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -46.031
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -506.634578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.634578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.069165 (E_RNA)
where:
Base-Base interactions energy: -369.531
where: short stacking energy: -138.439
Base-Backbone interact. energy: -0.003
local terms energy: -137.535505
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -508.020846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.508515 (E_RNA)
where:
Base-Base interactions energy: -373.546
where: short stacking energy: -143.553
Base-Backbone interact. energy: -0.170
local terms energy: -135.570857
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -22.041
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -45.009
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -495.988750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.988750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.330872 (E_RNA)
where:
Base-Base interactions energy: -365.615
where: short stacking energy: -146.481
Base-Backbone interact. energy: 3.326
local terms energy: -134.041890
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -41.195
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -490.875922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.875922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.478512 (E_RNA)
where:
Base-Base interactions energy: -344.305
where: short stacking energy: -131.019
Base-Backbone interact. energy: -0.002
local terms energy: -147.171827
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -44.422
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -561.413380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.413380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.784851 (E_RNA)
where:
Base-Base interactions energy: -397.847
where: short stacking energy: -156.284
Base-Backbone interact. energy: -0.012
local terms energy: -163.925417
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -46.208
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -550.522402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.522402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.628875 (E_RNA)
where:
Base-Base interactions energy: -395.434
where: short stacking energy: -157.790
Base-Backbone interact. energy: -0.645
local terms energy: -154.760802
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -534.849600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.849600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.064618 (E_RNA)
where:
Base-Base interactions energy: -384.158
where: short stacking energy: -143.255
Base-Backbone interact. energy: -0.003
local terms energy: -150.903582
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -46.347
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: 4
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -543.149593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.149593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.152001 (E_RNA)
where:
Base-Base interactions energy: -394.183
where: short stacking energy: -154.947
Base-Backbone interact. energy: -0.008
local terms energy: -148.961373
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.002 (S_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: 331
Temperature: 1.100000
Total energy: -536.370138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.370138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.603679 (E_RNA)
where:
Base-Base interactions energy: -389.108
where: short stacking energy: -149.549
Base-Backbone interact. energy: -0.001
local terms energy: -147.495205
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -45.517
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: 8
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -509.736449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.736449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.215534 (E_RNA)
where:
Base-Base interactions energy: -368.145
where: short stacking energy: -146.075
Base-Backbone interact. energy: -0.002
local terms energy: -142.069388
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -41.309
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -519.338336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.338336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.686077 (E_RNA)
where:
Base-Base interactions energy: -371.574
where: short stacking energy: -145.015
Base-Backbone interact. energy: -0.002
local terms energy: -148.110063
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -45.657
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: 8, replica: 1
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -493.326041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.326041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.038436 (E_RNA)
where:
Base-Base interactions energy: -360.898
where: short stacking energy: -141.929
Base-Backbone interact. energy: -0.020
local terms energy: -133.120776
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -21.404
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -42.787
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: 9, replica: 7
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -517.023842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.023842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.629671 (E_RNA)
where:
Base-Base interactions energy: -370.486
where: short stacking energy: -143.864
Base-Backbone interact. energy: -0.133
local terms energy: -147.564859
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -44.177
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -513.318223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.318223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.541890 (E_RNA)
where:
Base-Base interactions energy: -369.773
where: short stacking energy: -143.404
Base-Backbone interact. energy: -0.005
local terms energy: -144.763779
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -46.933
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: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -556.073514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.073514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.119552 (E_RNA)
where:
Base-Base interactions energy: -399.394
where: short stacking energy: -161.634
Base-Backbone interact. energy: -0.002
local terms energy: -156.723239
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -23.483
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -26.922
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -558.472395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.472395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.754734 (E_RNA)
where:
Base-Base interactions energy: -391.260
where: short stacking energy: -151.021
Base-Backbone interact. energy: -0.123
local terms energy: -167.749854
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -49.931
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -535.064028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.064028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.165195 (E_RNA)
where:
Base-Base interactions energy: -398.861
where: short stacking energy: -155.639
Base-Backbone interact. energy: -0.004
local terms energy: -136.299863
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -45.988
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: 6
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -533.210623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.210623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.378696 (E_RNA)
where:
Base-Base interactions energy: -379.938
where: short stacking energy: -148.963
Base-Backbone interact. energy: -0.221
local terms energy: -153.219498
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -543.424389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.424389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.489621 (E_RNA)
where:
Base-Base interactions energy: -383.208
where: short stacking energy: -154.295
Base-Backbone interact. energy: -0.009
local terms energy: -160.272586
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -49.997
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -515.819566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.819566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.160930 (E_RNA)
where:
Base-Base interactions energy: -374.101
where: short stacking energy: -145.179
Base-Backbone interact. energy: -0.377
local terms energy: -141.682775
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -44.985
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -508.045247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.045247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.381530 (E_RNA)
where:
Base-Base interactions energy: -386.131
where: short stacking energy: -153.510
Base-Backbone interact. energy: -0.004
local terms energy: -122.246339
where:
bonds (distance) C4'-P energy: -1.145
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -24.070
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -512.106398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.106398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.005309 (E_RNA)
where:
Base-Base interactions energy: -374.115
where: short stacking energy: -144.315
Base-Backbone interact. energy: -0.051
local terms energy: -138.839449
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -495.191263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.998058 (E_RNA)
where:
Base-Base interactions energy: -354.100
where: short stacking energy: -139.579
Base-Backbone interact. energy: 0.790
local terms energy: -143.688321
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -25.221
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -41.220
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -481.938750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.333167 (E_RNA)
where:
Base-Base interactions energy: -349.908
where: short stacking energy: -129.350
Base-Backbone interact. energy: 1.089
local terms energy: -133.513608
where:
bonds (distance) C4'-P energy: -22.334
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -27.670
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -40.685
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -567.486153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.486153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.794636 (E_RNA)
where:
Base-Base interactions energy: -404.503
where: short stacking energy: -160.860
Base-Backbone interact. energy: -0.001
local terms energy: -163.290702
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -50.042
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: 4
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -549.728523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.728523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.811774 (E_RNA)
where:
Base-Base interactions energy: -399.436
where: short stacking energy: -154.338
Base-Backbone interact. energy: -0.094
local terms energy: -151.882557
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -547.709900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.709900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.609154 (E_RNA)
where:
Base-Base interactions energy: -400.648
where: short stacking energy: -147.469
Base-Backbone interact. energy: -0.001
local terms energy: -147.959883
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -48.137
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: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -544.967067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.967067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.181731 (E_RNA)
where:
Base-Base interactions energy: -387.236
where: short stacking energy: -152.622
Base-Backbone interact. energy: -0.002
local terms energy: -157.944144
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -521.155986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.358166 (E_RNA)
where:
Base-Base interactions energy: -378.766
where: short stacking energy: -142.816
Base-Backbone interact. energy: -0.001
local terms energy: -142.590367
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -24.309
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -46.274
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: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -523.943201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.943201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.200659 (E_RNA)
where:
Base-Base interactions energy: -372.784
where: short stacking energy: -147.388
Base-Backbone interact. energy: -0.002
local terms energy: -151.414042
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -16.268
tors. eta vs tors. theta energy: -47.265
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: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -531.278951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.278951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.591774 (E_RNA)
where:
Base-Base interactions energy: -383.428
where: short stacking energy: -147.618
Base-Backbone interact. energy: 0.306
local terms energy: -148.469403
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -46.845
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: 7
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -509.887635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.887635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.185243 (E_RNA)
where:
Base-Base interactions energy: -375.051
where: short stacking energy: -143.144
Base-Backbone interact. energy: -0.045
local terms energy: -135.089803
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -44.473
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: 9, replica: 1
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -494.013734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.013734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.330334 (E_RNA)
where:
Base-Base interactions energy: -355.711
where: short stacking energy: -131.695
Base-Backbone interact. energy: -0.625
local terms energy: -137.994443
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -27.281
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -45.283
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: 10, replica: 2
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -484.313015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.313015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.685612 (E_RNA)
where:
Base-Base interactions energy: -354.143
where: short stacking energy: -133.187
Base-Backbone interact. energy: -0.188
local terms energy: -130.354863
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -40.230
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -569.897876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.897876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.007447 (E_RNA)
where:
Base-Base interactions energy: -411.082
where: short stacking energy: -168.388
Base-Backbone interact. energy: -0.589
local terms energy: -158.336850
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -565.318456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.318456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.398824 (E_RNA)
where:
Base-Base interactions energy: -412.651
where: short stacking energy: -162.249
Base-Backbone interact. energy: -0.011
local terms energy: -152.736612
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -46.013
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: 334
Temperature: 1.000000
Total energy: -557.508739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.508739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.665733 (E_RNA)
where:
Base-Base interactions energy: -394.552
where: short stacking energy: -155.757
Base-Backbone interact. energy: -0.014
local terms energy: -163.099987
where:
bonds (distance) C4'-P energy: -29.644
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -49.820
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: 9
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -542.646498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.646498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.968139 (E_RNA)
where:
Base-Base interactions energy: -393.968
where: short stacking energy: -156.407
Base-Backbone interact. energy: -0.030
local terms energy: -148.970334
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -45.743
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -528.387736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.387736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.751116 (E_RNA)
where:
Base-Base interactions energy: -384.321
where: short stacking energy: -152.556
Base-Backbone interact. energy: -0.005
local terms energy: -145.778982
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -23.158
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -510.356424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.356424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.552498 (E_RNA)
where:
Base-Base interactions energy: -367.516
where: short stacking energy: -147.001
Base-Backbone interact. energy: -0.004
local terms energy: -143.032249
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -49.427
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: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -528.668539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.668539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.107193 (E_RNA)
where:
Base-Base interactions energy: -384.947
where: short stacking energy: -150.419
Base-Backbone interact. energy: -0.056
local terms energy: -144.104423
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -49.556
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: 8, replica: 7
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -512.329136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.701647 (E_RNA)
where:
Base-Base interactions energy: -362.895
where: short stacking energy: -133.312
Base-Backbone interact. energy: -0.035
local terms energy: -149.771446
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -23.944
tors. eta vs tors. theta energy: -45.414
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: 2
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -500.531973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.531973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.967607 (E_RNA)
where:
Base-Base interactions energy: -360.492
where: short stacking energy: -134.206
Base-Backbone interact. energy: -0.098
local terms energy: -140.377143
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -18.264
tors. eta vs tors. theta energy: -46.085
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: 1
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -480.489085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.489085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.993874 (E_RNA)
where:
Base-Base interactions energy: -351.083
where: short stacking energy: -123.015
Base-Backbone interact. energy: -0.007
local terms energy: -129.904363
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -19.520
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -43.642
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: 1, replica: 4
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -561.757426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.757426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.845273 (E_RNA)
where:
Base-Base interactions energy: -401.665
where: short stacking energy: -157.216
Base-Backbone interact. energy: -0.003
local terms energy: -160.177407
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -26.342
tors. eta vs tors. theta energy: -51.192
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: 3
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -553.130749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.130749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.281832 (E_RNA)
where:
Base-Base interactions energy: -397.890
where: short stacking energy: -153.813
Base-Backbone interact. energy: -0.589
local terms energy: -155.059436
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -545.035404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.035404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.781510 (E_RNA)
where:
Base-Base interactions energy: -387.886
where: short stacking energy: -152.154
Base-Backbone interact. energy: -0.077
local terms energy: -157.823402
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -539.368889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.368889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.602119 (E_RNA)
where:
Base-Base interactions energy: -389.164
where: short stacking energy: -155.218
Base-Backbone interact. energy: -0.004
local terms energy: -151.490373
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -49.154
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -555.795614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.795614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.941633 (E_RNA)
where:
Base-Base interactions energy: -392.473
where: short stacking energy: -156.076
Base-Backbone interact. energy: -0.002
local terms energy: -163.466216
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -534.450327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.450327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.586268 (E_RNA)
where:
Base-Base interactions energy: -388.838
where: short stacking energy: -151.642
Base-Backbone interact. energy: -0.122
local terms energy: -145.625968
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -48.653
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -499.185273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.185273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.804386 (E_RNA)
where:
Base-Base interactions energy: -368.437
where: short stacking energy: -140.859
Base-Backbone interact. energy: -0.040
local terms energy: -131.327194
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -42.753
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: 8, replica: 2
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -512.217374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.217374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.403620 (E_RNA)
where:
Base-Base interactions energy: -372.267
where: short stacking energy: -140.361
Base-Backbone interact. energy: -0.004
local terms energy: -140.131707
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -509.695373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.695373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.897879 (E_RNA)
where:
Base-Base interactions energy: -370.638
where: short stacking energy: -139.772
Base-Backbone interact. energy: -0.030
local terms energy: -140.653825
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -25.358
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -493.113235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.113235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.204633 (E_RNA)
where:
Base-Base interactions energy: -370.816
where: short stacking energy: -143.131
Base-Backbone interact. energy: -0.095
local terms energy: -122.293768
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -23.050
flat angles C4'-P-C4' energy: -21.533
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -42.173
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: 1, replica: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -553.500524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.500524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.758039 (E_RNA)
where:
Base-Base interactions energy: -393.266
where: short stacking energy: -151.196
Base-Backbone interact. energy: -0.035
local terms energy: -160.459165
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -47.702
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -556.456793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.456793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.597249 (E_RNA)
where:
Base-Base interactions energy: -397.417
where: short stacking energy: -157.076
Base-Backbone interact. energy: -0.059
local terms energy: -159.254180
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -45.931
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -533.600295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.600295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.858083 (E_RNA)
where:
Base-Base interactions energy: -385.555
where: short stacking energy: -151.856
Base-Backbone interact. energy: -0.015
local terms energy: -149.158376
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -46.096
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -546.005760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.005760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.330551 (E_RNA)
where:
Base-Base interactions energy: -387.954
where: short stacking energy: -154.952
Base-Backbone interact. energy: -0.008
local terms energy: -158.368649
where:
bonds (distance) C4'-P energy: -26.283
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -49.376
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -527.274084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.274084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.869931 (E_RNA)
where:
Base-Base interactions energy: -383.484
where: short stacking energy: -152.671
Base-Backbone interact. energy: -0.004
local terms energy: -144.382224
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -527.561035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.561035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.858153 (E_RNA)
where:
Base-Base interactions energy: -374.787
where: short stacking energy: -145.166
Base-Backbone interact. energy: -0.010
local terms energy: -153.060457
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -47.309
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: 7, replica: 2
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -523.659288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.659288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.072090 (E_RNA)
where:
Base-Base interactions energy: -383.292
where: short stacking energy: -152.231
Base-Backbone interact. energy: -0.007
local terms energy: -140.772826
where:
bonds (distance) C4'-P energy: -13.719
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -48.492
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -507.681718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.681718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.083710 (E_RNA)
where:
Base-Base interactions energy: -369.835
where: short stacking energy: -139.470
Base-Backbone interact. energy: -0.024
local terms energy: -138.420427
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -44.636
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -519.555709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.555709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.285335 (E_RNA)
where:
Base-Base interactions energy: -369.910
where: short stacking energy: -141.508
Base-Backbone interact. energy: -0.009
local terms energy: -150.367165
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -23.728
flat angles C4'-P-C4' energy: -34.291
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -44.634
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: 10, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -502.114737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.941101 (E_RNA)
where:
Base-Base interactions energy: -368.848
where: short stacking energy: -148.182
Base-Backbone interact. energy: -0.386
local terms energy: -135.283044
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -44.739
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -555.253949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.253949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.386384 (E_RNA)
where:
Base-Base interactions energy: -392.800
where: short stacking energy: -157.135
Base-Backbone interact. energy: -0.001
local terms energy: -162.584972
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -48.270
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: 10
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -538.914587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.914587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.081069 (E_RNA)
where:
Base-Base interactions energy: -384.298
where: short stacking energy: -149.131
Base-Backbone interact. energy: -0.055
local terms energy: -155.568602
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -45.493
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -556.016349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.340949 (E_RNA)
where:
Base-Base interactions energy: -394.422
where: short stacking energy: -150.683
Base-Backbone interact. energy: -0.123
local terms energy: -161.795934
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -530.659855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.659855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.820806 (E_RNA)
where:
Base-Base interactions energy: -386.869
where: short stacking energy: -151.105
Base-Backbone interact. energy: 0.909
local terms energy: -144.861050
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -43.891
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: 5
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -528.958913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.958913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.106798 (E_RNA)
where:
Base-Base interactions energy: -394.618
where: short stacking energy: -155.422
Base-Backbone interact. energy: -0.414
local terms energy: -134.074523
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -19.346
flat angles C4'-P-C4' energy: -24.611
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -521.172101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.172101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.845253 (E_RNA)
where:
Base-Base interactions energy: -366.847
where: short stacking energy: -136.171
Base-Backbone interact. energy: -0.001
local terms energy: -154.997616
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -40.214
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -514.007461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.007461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.708760 (E_RNA)
where:
Base-Base interactions energy: -366.411
where: short stacking energy: -138.156
Base-Backbone interact. energy: -0.112
local terms energy: -149.919115
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -43.143
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -511.274533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.274533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.422170 (E_RNA)
where:
Base-Base interactions energy: -377.122
where: short stacking energy: -146.971
Base-Backbone interact. energy: -0.068
local terms energy: -134.783219
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -11.540
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -502.061318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.061318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.938527 (E_RNA)
where:
Base-Base interactions energy: -364.386
where: short stacking energy: -138.488
Base-Backbone interact. energy: -0.005
local terms energy: -138.547961
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -472.985275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.985275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.346823 (E_RNA)
where:
Base-Base interactions energy: -348.966
where: short stacking energy: -132.054
Base-Backbone interact. energy: -0.023
local terms energy: -124.809658
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -39.520
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -542.773410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.773410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.964688 (E_RNA)
where:
Base-Base interactions energy: -392.007
where: short stacking energy: -155.812
Base-Backbone interact. energy: 1.152
local terms energy: -152.109066
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -19.065
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -46.903
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: 3
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -549.513468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.513468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.564144 (E_RNA)
where:
Base-Base interactions energy: -396.031
where: short stacking energy: -152.623
Base-Backbone interact. energy: -0.007
local terms energy: -153.526387
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -48.370
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -540.815694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.815694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.257719 (E_RNA)
where:
Base-Base interactions energy: -386.600
where: short stacking energy: -149.523
Base-Backbone interact. energy: -0.004
local terms energy: -154.653831
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -45.326
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: 338
Temperature: 1.050000
Total energy: -548.808430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.808430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.849651 (E_RNA)
where:
Base-Base interactions energy: -388.717
where: short stacking energy: -150.764
Base-Backbone interact. energy: -0.000
local terms energy: -160.132450
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -29.058
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -46.977
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: 5, replica: 5
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -532.895840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.498230 (E_RNA)
where:
Base-Base interactions energy: -382.742
where: short stacking energy: -154.505
Base-Backbone interact. energy: -0.182
local terms energy: -150.574502
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -44.643
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -531.241226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.241226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.479475 (E_RNA)
where:
Base-Base interactions energy: -384.625
where: short stacking energy: -151.897
Base-Backbone interact. energy: -0.002
local terms energy: -146.852691
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -49.646
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -523.821474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.471059 (E_RNA)
where:
Base-Base interactions energy: -372.190
where: short stacking energy: -147.957
Base-Backbone interact. energy: -0.102
local terms energy: -152.179717
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -44.920
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -495.966207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.966207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.634417 (E_RNA)
where:
Base-Base interactions energy: -353.176
where: short stacking energy: -134.729
Base-Backbone interact. energy: -0.288
local terms energy: -144.170178
where:
bonds (distance) C4'-P energy: -20.810
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -26.783
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -502.072725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.784514 (E_RNA)
where:
Base-Base interactions energy: -367.191
where: short stacking energy: -138.117
Base-Backbone interact. energy: -0.004
local terms energy: -135.590319
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -481.258163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.258163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.667920 (E_RNA)
where:
Base-Base interactions energy: -342.157
where: short stacking energy: -128.217
Base-Backbone interact. energy: -0.173
local terms energy: -139.527258
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -43.373
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -558.129029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.291926 (E_RNA)
where:
Base-Base interactions energy: -396.927
where: short stacking energy: -159.952
Base-Backbone interact. energy: -0.202
local terms energy: -161.655794
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -30.359
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -45.500
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -553.096081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.096081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.172907 (E_RNA)
where:
Base-Base interactions energy: -394.774
where: short stacking energy: -154.249
Base-Backbone interact. energy: -0.240
local terms energy: -158.159730
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -47.914
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -541.433407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.433407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.582740 (E_RNA)
where:
Base-Base interactions energy: -390.306
where: short stacking energy: -148.552
Base-Backbone interact. energy: -0.001
local terms energy: -151.880483
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -46.860
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -545.291734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.291734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.414609 (E_RNA)
where:
Base-Base interactions energy: -389.228
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.436
local terms energy: -155.750361
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -23.820
tors. eta vs tors. theta energy: -45.358
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: 5, replica: 5
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -531.557570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.999463 (E_RNA)
where:
Base-Base interactions energy: -388.361
where: short stacking energy: -152.769
Base-Backbone interact. energy: -0.157
local terms energy: -143.481552
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -526.458165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.935280 (E_RNA)
where:
Base-Base interactions energy: -371.986
where: short stacking energy: -146.521
Base-Backbone interact. energy: -0.127
local terms energy: -154.822130
where:
bonds (distance) C4'-P energy: -32.988
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -47.715
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -510.032176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.032176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.621971 (E_RNA)
where:
Base-Base interactions energy: -374.683
where: short stacking energy: -147.960
Base-Backbone interact. energy: -0.001
local terms energy: -136.085068
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -46.512
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -500.039546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.039546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.411495 (E_RNA)
where:
Base-Base interactions energy: -361.583
where: short stacking energy: -141.525
Base-Backbone interact. energy: -0.021
local terms energy: -138.807087
where:
bonds (distance) C4'-P energy: -21.641
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -511.774266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.774266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.131576 (E_RNA)
where:
Base-Base interactions energy: -366.543
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.007
local terms energy: -145.581115
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -474.760381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.760381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.772510 (E_RNA)
where:
Base-Base interactions energy: -348.309
where: short stacking energy: -131.483
Base-Backbone interact. energy: -0.341
local terms energy: -130.279233
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -22.037
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -17.566
tors. eta vs tors. theta energy: -41.368
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -553.202040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.202040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.447023 (E_RNA)
where:
Base-Base interactions energy: -390.326
where: short stacking energy: -149.213
Base-Backbone interact. energy: -0.005
local terms energy: -163.116101
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -43.639
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -553.580747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.580747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.032760 (E_RNA)
where:
Base-Base interactions energy: -392.106
where: short stacking energy: -152.637
Base-Backbone interact. energy: -0.003
local terms energy: -162.110455
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -27.408
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -557.409046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.409046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.514351 (E_RNA)
where:
Base-Base interactions energy: -398.796
where: short stacking energy: -161.484
Base-Backbone interact. energy: -0.018
local terms energy: -158.700946
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -50.725
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -531.349319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.349319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.891636 (E_RNA)
where:
Base-Base interactions energy: -374.669
where: short stacking energy: -143.805
Base-Backbone interact. energy: -0.003
local terms energy: -157.219878
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -535.965902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.965902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.705027 (E_RNA)
where:
Base-Base interactions energy: -387.195
where: short stacking energy: -160.151
Base-Backbone interact. energy: -0.122
local terms energy: -149.388599
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -45.869
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -524.158348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.158348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.456667 (E_RNA)
where:
Base-Base interactions energy: -378.260
where: short stacking energy: -142.232
Base-Backbone interact. energy: -0.005
local terms energy: -146.192089
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -43.629
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -513.332461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.332461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.539834 (E_RNA)
where:
Base-Base interactions energy: -371.138
where: short stacking energy: -143.203
Base-Backbone interact. energy: -0.008
local terms energy: -142.393191
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -511.111924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.111924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.085084 (E_RNA)
where:
Base-Base interactions energy: -375.021
where: short stacking energy: -144.177
Base-Backbone interact. energy: -0.011
local terms energy: -137.052432
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -49.869
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -480.191658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.695312 (E_RNA)
where:
Base-Base interactions energy: -354.052
where: short stacking energy: -140.577
Base-Backbone interact. energy: -0.005
local terms energy: -126.638423
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -14.369
flat angles C4'-P-C4' energy: -22.809
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -46.419
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: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -489.356306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.356306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.173884 (E_RNA)
where:
Base-Base interactions energy: -346.207
where: short stacking energy: -135.290
Base-Backbone interact. energy: -0.074
local terms energy: -144.768706
where:
bonds (distance) C4'-P energy: -26.302
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -565.489421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.489421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.790741 (E_RNA)
where:
Base-Base interactions energy: -406.262
where: short stacking energy: -158.117
Base-Backbone interact. energy: -0.003
local terms energy: -159.526036
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -47.806
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: 341
Temperature: 0.950000
Total energy: -557.403765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.403765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.732191 (E_RNA)
where:
Base-Base interactions energy: -399.148
where: short stacking energy: -160.736
Base-Backbone interact. energy: -0.001
local terms energy: -158.583296
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -47.185
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -532.368481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.368481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.600913 (E_RNA)
where:
Base-Base interactions energy: -383.775
where: short stacking energy: -151.015
Base-Backbone interact. energy: -0.004
local terms energy: -149.748232
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -537.720990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.720990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.848510 (E_RNA)
where:
Base-Base interactions energy: -388.994
where: short stacking energy: -151.552
Base-Backbone interact. energy: -0.281
local terms energy: -149.204250
where:
bonds (distance) C4'-P energy: -28.050
bonds (distance) P-C4' energy: -23.861
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -536.051339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.051339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.551718 (E_RNA)
where:
Base-Base interactions energy: -380.235
where: short stacking energy: -153.126
Base-Backbone interact. energy: -0.213
local terms energy: -156.103443
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -51.112
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -501.395795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.395795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.685409 (E_RNA)
where:
Base-Base interactions energy: -366.177
where: short stacking energy: -138.449
Base-Backbone interact. energy: -0.046
local terms energy: -135.462844
where:
bonds (distance) C4'-P energy: -17.061
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -45.271
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -514.101264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.101264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.380569 (E_RNA)
where:
Base-Base interactions energy: -368.866
where: short stacking energy: -140.843
Base-Backbone interact. energy: -0.014
local terms energy: -145.500413
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -502.465105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.465105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.785664 (E_RNA)
where:
Base-Base interactions energy: -368.947
where: short stacking energy: -148.496
Base-Backbone interact. energy: -0.003
local terms energy: -133.865498
where:
bonds (distance) C4'-P energy: -21.820
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -493.104613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.104613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.541878 (E_RNA)
where:
Base-Base interactions energy: -365.708
where: short stacking energy: -142.630
Base-Backbone interact. energy: -0.123
local terms energy: -128.025523
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -44.023
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -499.339911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.339911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.559646 (E_RNA)
where:
Base-Base interactions energy: -362.512
where: short stacking energy: -143.594
Base-Backbone interact. energy: -0.120
local terms energy: -136.928585
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -41.890
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: 1, replica: 8
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -560.930786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.930786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.045376 (E_RNA)
where:
Base-Base interactions energy: -398.292
where: short stacking energy: -161.746
Base-Backbone interact. energy: -0.001
local terms energy: -162.752530
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -48.295
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: 4
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -560.717466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.769441 (E_RNA)
where:
Base-Base interactions energy: -391.689
where: short stacking energy: -152.505
Base-Backbone interact. energy: -0.009
local terms energy: -169.071856
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -50.783
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -546.850286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.850286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.064568 (E_RNA)
where:
Base-Base interactions energy: -392.867
where: short stacking energy: -155.870
Base-Backbone interact. energy: -0.001
local terms energy: -155.524087
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -24.943
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -535.176453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.176453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.652289 (E_RNA)
where:
Base-Base interactions energy: -383.370
where: short stacking energy: -151.952
Base-Backbone interact. energy: -0.004
local terms energy: -152.278596
where:
bonds (distance) C4'-P energy: -31.713
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -45.969
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -546.025930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.025930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.198644 (E_RNA)
where:
Base-Base interactions energy: -392.215
where: short stacking energy: -160.556
Base-Backbone interact. energy: -0.008
local terms energy: -153.976252
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -50.804
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -532.109671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.109671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.383552 (E_RNA)
where:
Base-Base interactions energy: -377.454
where: short stacking energy: -145.043
Base-Backbone interact. energy: -0.001
local terms energy: -154.929184
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -25.922
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -45.836
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -521.903739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.903739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.309500 (E_RNA)
where:
Base-Base interactions energy: -373.143
where: short stacking energy: -146.346
Base-Backbone interact. energy: -0.000
local terms energy: -149.166365
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -46.281
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: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -511.748945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.748945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.989512 (E_RNA)
where:
Base-Base interactions energy: -369.605
where: short stacking energy: -142.482
Base-Backbone interact. energy: -0.001
local terms energy: -142.383678
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -507.404220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.404220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.703064 (E_RNA)
where:
Base-Base interactions energy: -358.869
where: short stacking energy: -135.771
Base-Backbone interact. energy: -0.001
local terms energy: -148.833333
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -48.687
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: 10, replica: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -506.065990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.065990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.600941 (E_RNA)
where:
Base-Base interactions energy: -368.597
where: short stacking energy: -149.358
Base-Backbone interact. energy: -0.001
local terms energy: -138.002799
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -22.137
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -45.913
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: 1, replica: 8
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -564.206330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.206330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.351083 (E_RNA)
where:
Base-Base interactions energy: -403.151
where: short stacking energy: -160.262
Base-Backbone interact. energy: -0.004
local terms energy: -161.195816
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -48.901
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -554.007479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.007479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.384604 (E_RNA)
where:
Base-Base interactions energy: -391.360
where: short stacking energy: -155.873
Base-Backbone interact. energy: -0.239
local terms energy: -162.785703
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -51.604
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: 10
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -552.084531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.084531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.301281 (E_RNA)
where:
Base-Base interactions energy: -391.380
where: short stacking energy: -158.268
Base-Backbone interact. energy: -0.002
local terms energy: -161.050147
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -31.326
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -49.028
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -532.425667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.425667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.648095 (E_RNA)
where:
Base-Base interactions energy: -382.575
where: short stacking energy: -148.720
Base-Backbone interact. energy: -0.086
local terms energy: -149.986231
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -43.458
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -536.189020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.189020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.207878 (E_RNA)
where:
Base-Base interactions energy: -387.111
where: short stacking energy: -151.362
Base-Backbone interact. energy: -0.006
local terms energy: -149.091024
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -46.747
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: 6, replica: 1
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -524.357249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.357249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.802775 (E_RNA)
where:
Base-Base interactions energy: -372.249
where: short stacking energy: -146.681
Base-Backbone interact. energy: -0.089
local terms energy: -152.464761
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -524.557517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.921123 (E_RNA)
where:
Base-Base interactions energy: -391.740
where: short stacking energy: -155.158
Base-Backbone interact. energy: -0.109
local terms energy: -133.072378
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -505.720817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.720817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.014243 (E_RNA)
where:
Base-Base interactions energy: -369.613
where: short stacking energy: -143.585
Base-Backbone interact. energy: -0.129
local terms energy: -136.272022
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -43.616
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -508.064996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.463889 (E_RNA)
where:
Base-Base interactions energy: -373.830
where: short stacking energy: -145.722
Base-Backbone interact. energy: -0.107
local terms energy: -134.527402
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -44.044
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -489.080699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.080699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.797825 (E_RNA)
where:
Base-Base interactions energy: -354.717
where: short stacking energy: -136.674
Base-Backbone interact. energy: -0.103
local terms energy: -136.197169
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -23.273
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -48.134
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -570.716649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.716649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.749946 (E_RNA)
where:
Base-Base interactions energy: -407.619
where: short stacking energy: -161.659
Base-Backbone interact. energy: -0.011
local terms energy: -163.120329
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -51.673
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: 4
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -550.972362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.972362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.310864 (E_RNA)
where:
Base-Base interactions energy: -389.621
where: short stacking energy: -153.343
Base-Backbone interact. energy: -0.001
local terms energy: -161.689328
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -555.139521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.139521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.247238 (E_RNA)
where:
Base-Base interactions energy: -391.587
where: short stacking energy: -157.491
Base-Backbone interact. energy: -0.280
local terms energy: -163.380985
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -47.883
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: 10
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -539.319259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.943558 (E_RNA)
where:
Base-Base interactions energy: -389.493
where: short stacking energy: -149.131
Base-Backbone interact. energy: -0.001
local terms energy: -150.450284
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -524.802972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.802972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.406103 (E_RNA)
where:
Base-Base interactions energy: -371.676
where: short stacking energy: -139.079
Base-Backbone interact. energy: -0.030
local terms energy: -153.699598
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -23.432
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -47.343
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: 5
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -519.681322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.681322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.306851 (E_RNA)
where:
Base-Base interactions energy: -373.454
where: short stacking energy: -147.292
Base-Backbone interact. energy: -0.232
local terms energy: -146.621248
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -45.551
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: 9
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -517.469874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.469874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.866420 (E_RNA)
where:
Base-Base interactions energy: -373.360
where: short stacking energy: -147.187
Base-Backbone interact. energy: -0.002
local terms energy: -144.505183
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -45.281
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: 8, replica: 2
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -506.304130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.304130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.478783 (E_RNA)
where:
Base-Base interactions energy: -362.697
where: short stacking energy: -139.913
Base-Backbone interact. energy: -0.048
local terms energy: -143.733530
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -23.067
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -487.108714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.108714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.838506 (E_RNA)
where:
Base-Base interactions energy: -349.384
where: short stacking energy: -142.884
Base-Backbone interact. energy: -0.082
local terms energy: -139.593096
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -42.942
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -487.876739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.876739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.710537 (E_RNA)
where:
Base-Base interactions energy: -343.351
where: short stacking energy: -134.755
Base-Backbone interact. energy: -0.006
local terms energy: -145.353912
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -43.418
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: 1, replica: 8
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -570.132834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.132834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.435160 (E_RNA)
where:
Base-Base interactions energy: -404.361
where: short stacking energy: -158.609
Base-Backbone interact. energy: -0.004
local terms energy: -166.070004
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -50.087
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -560.632743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.632743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.703212 (E_RNA)
where:
Base-Base interactions energy: -401.770
where: short stacking energy: -163.775
Base-Backbone interact. energy: -0.001
local terms energy: -158.932234
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -50.644
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: 3
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -543.442881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.442881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.589777 (E_RNA)
where:
Base-Base interactions energy: -395.774
where: short stacking energy: -158.667
Base-Backbone interact. energy: -0.001
local terms energy: -147.815052
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -47.702
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: 10
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -530.865199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.865199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.103080 (E_RNA)
where:
Base-Base interactions energy: -385.562
where: short stacking energy: -153.092
Base-Backbone interact. energy: -0.062
local terms energy: -145.478393
where:
bonds (distance) C4'-P energy: -25.040
bonds (distance) P-C4' energy: -23.676
flat angles C4'-P-C4' energy: -27.647
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -48.915
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: 5, replica: 1
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -542.037148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.037148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.727775 (E_RNA)
where:
Base-Base interactions energy: -394.577
where: short stacking energy: -160.348
Base-Backbone interact. energy: -0.042
local terms energy: -148.108407
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -49.876
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: 6, replica: 5
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -533.634152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.634152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.102159 (E_RNA)
where:
Base-Base interactions energy: -379.325
where: short stacking energy: -153.107
Base-Backbone interact. energy: -0.702
local terms energy: -154.074972
where:
bonds (distance) C4'-P energy: -25.155
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -525.779952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.695118 (E_RNA)
where:
Base-Base interactions energy: -383.448
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.005
local terms energy: -143.241687
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -17.393
tors. eta vs tors. theta energy: -46.501
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: 6
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -502.104124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.089316 (E_RNA)
where:
Base-Base interactions energy: -364.489
where: short stacking energy: -145.154
Base-Backbone interact. energy: -0.057
local terms energy: -138.543245
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -28.946
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -41.853
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -502.990037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.990037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.518638 (E_RNA)
where:
Base-Base interactions energy: -359.199
where: short stacking energy: -135.025
Base-Backbone interact. energy: -0.002
local terms energy: -144.317920
where:
bonds (distance) C4'-P energy: -20.577
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -46.056
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: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -503.945692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.945692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.515020 (E_RNA)
where:
Base-Base interactions energy: -364.174
where: short stacking energy: -141.181
Base-Backbone interact. energy: -0.027
local terms energy: -140.314275
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -47.351
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: 1, replica: 8
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -561.813055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.813055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.241319 (E_RNA)
where:
Base-Base interactions energy: -392.087
where: short stacking energy: -152.682
Base-Backbone interact. energy: -0.003
local terms energy: -170.151310
where:
bonds (distance) C4'-P energy: -33.083
bonds (distance) P-C4' energy: -32.374
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -46.151
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: 2, replica: 4
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -546.911614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.174706 (E_RNA)
where:
Base-Base interactions energy: -395.243
where: short stacking energy: -156.970
Base-Backbone interact. energy: -0.015
local terms energy: -151.916292
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -45.823
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -538.447175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.447175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.623085 (E_RNA)
where:
Base-Base interactions energy: -383.674
where: short stacking energy: -149.718
Base-Backbone interact. energy: -0.140
local terms energy: -155.463349
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.176 (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: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -539.627833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.627833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.780919 (E_RNA)
where:
Base-Base interactions energy: -391.299
where: short stacking energy: -152.532
Base-Backbone interact. energy: -0.005
local terms energy: -148.476926
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -45.972
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: 346
Temperature: 1.100000
Total energy: -534.083227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.083227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.274775 (E_RNA)
where:
Base-Base interactions energy: -384.135
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.041
local terms energy: -150.098263
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -524.923014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.923014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.057373 (E_RNA)
where:
Base-Base interactions energy: -379.113
where: short stacking energy: -151.052
Base-Backbone interact. energy: -0.003
local terms energy: -145.941437
where:
bonds (distance) C4'-P energy: -21.688
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -501.259543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.259543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.673217 (E_RNA)
where:
Base-Base interactions energy: -361.237
where: short stacking energy: -135.342
Base-Backbone interact. energy: -0.002
local terms energy: -140.433782
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -46.212
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: 9
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -505.580301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.580301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.871349 (E_RNA)
where:
Base-Base interactions energy: -370.783
where: short stacking energy: -141.923
Base-Backbone interact. energy: -0.245
local terms energy: -134.843519
where:
bonds (distance) C4'-P energy: -15.620
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -42.605
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: 9, replica: 2
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -509.187439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.187439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.577669 (E_RNA)
where:
Base-Base interactions energy: -362.275
where: short stacking energy: -138.713
Base-Backbone interact. energy: -0.074
local terms energy: -147.228764
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -45.959
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: 10, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -488.889021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.453808 (E_RNA)
where:
Base-Base interactions energy: -353.666
where: short stacking energy: -132.166
Base-Backbone interact. energy: -0.011
local terms energy: -135.777110
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -43.739
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: 1, replica: 8
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -565.995943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.995943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.041642 (E_RNA)
where:
Base-Base interactions energy: -404.171
where: short stacking energy: -154.540
Base-Backbone interact. energy: -0.008
local terms energy: -161.862434
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -26.703
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -556.400106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.400106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.458986 (E_RNA)
where:
Base-Base interactions energy: -403.491
where: short stacking energy: -157.312
Base-Backbone interact. energy: -0.590
local terms energy: -152.987276
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -48.769
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -538.767187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.767187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.081955 (E_RNA)
where:
Base-Base interactions energy: -377.500
where: short stacking energy: -145.725
Base-Backbone interact. energy: -0.350
local terms energy: -161.231883
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -35.713
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -47.059
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: 347
Temperature: 1.050000
Total energy: -525.376604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.376604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.759187 (E_RNA)
where:
Base-Base interactions energy: -374.343
where: short stacking energy: -139.647
Base-Backbone interact. energy: -0.001
local terms energy: -151.415130
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -42.155
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -529.556115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.556115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.836566 (E_RNA)
where:
Base-Base interactions energy: -371.880
where: short stacking energy: -144.448
Base-Backbone interact. energy: -0.226
local terms energy: -157.922293
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -504.797659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.797659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.102126 (E_RNA)
where:
Base-Base interactions energy: -365.833
where: short stacking energy: -147.366
Base-Backbone interact. energy: -0.846
local terms energy: -138.423571
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -539.146522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.262844 (E_RNA)
where:
Base-Base interactions energy: -386.470
where: short stacking energy: -155.500
Base-Backbone interact. energy: -0.028
local terms energy: -152.764609
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -47.060
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: 8, replica: 9
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -515.226024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.226024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.598426 (E_RNA)
where:
Base-Base interactions energy: -378.529
where: short stacking energy: -143.903
Base-Backbone interact. energy: -0.132
local terms energy: -137.755238
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -40.958
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -503.828713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.828713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.939639 (E_RNA)
where:
Base-Base interactions energy: -369.900
where: short stacking energy: -142.385
Base-Backbone interact. energy: -0.081
local terms energy: -133.958038
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -21.916
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -43.704
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: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -475.659745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.259597 (E_RNA)
where:
Base-Base interactions energy: -350.997
where: short stacking energy: -129.980
Base-Backbone interact. energy: -0.035
local terms energy: -125.227348
where:
bonds (distance) C4'-P energy: -20.657
bonds (distance) P-C4' energy: -23.137
flat angles C4'-P-C4' energy: -23.003
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -41.625
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: 8
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -564.761675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.761675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.365271 (E_RNA)
where:
Base-Base interactions energy: -408.488
where: short stacking energy: -157.869
Base-Backbone interact. energy: -0.134
local terms energy: -157.743144
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -555.296484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.296484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.573834 (E_RNA)
where:
Base-Base interactions energy: -389.288
where: short stacking energy: -157.187
Base-Backbone interact. energy: -0.003
local terms energy: -166.282614
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -32.344
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -27.069
tors. eta vs tors. theta energy: -47.849
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: 10
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -545.548037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.548037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.846111 (E_RNA)
where:
Base-Base interactions energy: -394.154
where: short stacking energy: -156.167
Base-Backbone interact. energy: -0.002
local terms energy: -151.689499
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -49.138
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: 3
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -538.272996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.272996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.598252 (E_RNA)
where:
Base-Base interactions energy: -386.315
where: short stacking energy: -146.938
Base-Backbone interact. energy: -0.850
local terms energy: -151.433889
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -24.097
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -543.439557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.676538 (E_RNA)
where:
Base-Base interactions energy: -394.180
where: short stacking energy: -159.232
Base-Backbone interact. energy: -0.100
local terms energy: -149.396126
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -47.248
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: 5
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -524.706232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.706232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.101556 (E_RNA)
where:
Base-Base interactions energy: -380.345
where: short stacking energy: -143.967
Base-Backbone interact. energy: -0.003
local terms energy: -144.754265
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -508.758805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.758805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.103731 (E_RNA)
where:
Base-Base interactions energy: -360.788
where: short stacking energy: -135.234
Base-Backbone interact. energy: -0.899
local terms energy: -147.416639
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -45.018
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: 8, replica: 1
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -500.996176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.996176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.243656 (E_RNA)
where:
Base-Base interactions energy: -356.649
where: short stacking energy: -136.012
Base-Backbone interact. energy: -0.012
local terms energy: -144.582128
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -491.199132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.199132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.875933 (E_RNA)
where:
Base-Base interactions energy: -364.858
where: short stacking energy: -142.396
Base-Backbone interact. energy: -0.102
local terms energy: -126.915054
where:
bonds (distance) C4'-P energy: -22.590
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -8.244
tors. eta vs tors. theta energy: -44.557
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -480.364966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.364966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.499545 (E_RNA)
where:
Base-Base interactions energy: -353.684
where: short stacking energy: -136.369
Base-Backbone interact. energy: -0.036
local terms energy: -126.780076
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -18.749
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -39.424
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -567.185054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.185054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.288337 (E_RNA)
where:
Base-Base interactions energy: -402.362
where: short stacking energy: -158.532
Base-Backbone interact. energy: -0.001
local terms energy: -164.924811
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -50.792
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: 10
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -544.166250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.166250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.415106 (E_RNA)
where:
Base-Base interactions energy: -382.998
where: short stacking energy: -152.789
Base-Backbone interact. energy: -0.591
local terms energy: -161.060201
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -48.928
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -554.571786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.571786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.922608 (E_RNA)
where:
Base-Base interactions energy: -389.058
where: short stacking energy: -151.814
Base-Backbone interact. energy: -0.001
local terms energy: -165.863899
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -31.050
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -48.791
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: 349
Temperature: 1.050000
Total energy: -545.384449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.384449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.468394 (E_RNA)
where:
Base-Base interactions energy: -392.885
where: short stacking energy: -154.378
Base-Backbone interact. energy: -0.003
local terms energy: -152.581276
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -538.603527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.862824 (E_RNA)
where:
Base-Base interactions energy: -384.861
where: short stacking energy: -151.345
Base-Backbone interact. energy: -0.004
local terms energy: -153.997957
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -46.213
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: 9
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -523.000990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.000990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.369598 (E_RNA)
where:
Base-Base interactions energy: -370.426
where: short stacking energy: -145.784
Base-Backbone interact. energy: -0.002
local terms energy: -152.946928
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -525.601196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.601196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.944666 (E_RNA)
where:
Base-Base interactions energy: -396.570
where: short stacking energy: -156.260
Base-Backbone interact. energy: -0.010
local terms energy: -129.365004
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -45.522
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -498.200220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.200220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.712482 (E_RNA)
where:
Base-Base interactions energy: -375.196
where: short stacking energy: -147.399
Base-Backbone interact. energy: -0.064
local terms energy: -123.452322
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -15.345
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -45.433
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -518.966177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.966177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.418852 (E_RNA)
where:
Base-Base interactions energy: -376.056
where: short stacking energy: -152.434
Base-Backbone interact. energy: 0.429
local terms energy: -144.718915
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -482.614090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.885346 (E_RNA)
where:
Base-Base interactions energy: -349.388
where: short stacking energy: -134.797
Base-Backbone interact. energy: -0.330
local terms energy: -133.167105
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -42.703
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: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -561.518803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.518803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.887777 (E_RNA)
where:
Base-Base interactions energy: -406.660
where: short stacking energy: -164.152
Base-Backbone interact. energy: -0.002
local terms energy: -155.702565
where:
bonds (distance) C4'-P energy: -24.221
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -50.414
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -545.352211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.352211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.611908 (E_RNA)
where:
Base-Base interactions energy: -397.235
where: short stacking energy: -151.765
Base-Backbone interact. energy: -0.008
local terms energy: -148.369154
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -46.104
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: 350
Temperature: 1.000000
Total energy: -549.980111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.980111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.202655 (E_RNA)
where:
Base-Base interactions energy: -402.513
where: short stacking energy: -163.635
Base-Backbone interact. energy: -0.788
local terms energy: -146.902030
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -52.455
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -532.058218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.058218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.446132 (E_RNA)
where:
Base-Base interactions energy: -383.556
where: short stacking energy: -151.960
Base-Backbone interact. energy: -0.009
local terms energy: -148.881769
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -522.457289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.457289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.541345 (E_RNA)
where:
Base-Base interactions energy: -380.106
where: short stacking energy: -149.932
Base-Backbone interact. energy: -0.009
local terms energy: -142.546590
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -45.013
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -534.185468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.185468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.658437 (E_RNA)
where:
Base-Base interactions energy: -385.573
where: short stacking energy: -150.948
Base-Backbone interact. energy: -0.001
local terms energy: -149.083606
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -49.631
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: 350
Temperature: 1.200000
Total energy: -514.875954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.875954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.168915 (E_RNA)
where:
Base-Base interactions energy: -360.273
where: short stacking energy: -140.424
Base-Backbone interact. energy: -0.037
local terms energy: -154.887589
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -21.818
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -501.057431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.637339 (E_RNA)
where:
Base-Base interactions energy: -365.024
where: short stacking energy: -141.184
Base-Backbone interact. energy: -0.851
local terms energy: -135.761777
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -13.625
tors. eta vs tors. theta energy: -47.014
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: 7
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -510.799803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.799803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.238788 (E_RNA)
where:
Base-Base interactions energy: -372.344
where: short stacking energy: -147.990
Base-Backbone interact. energy: -0.258
local terms energy: -138.636587
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -46.236
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -486.314389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.314389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.411167 (E_RNA)
where:
Base-Base interactions energy: -351.913
where: short stacking energy: -128.971
Base-Backbone interact. energy: -0.090
local terms energy: -135.407589
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -28.850
flat angles C4'-P-C4' energy: -22.611
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -40.720
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: 1, replica: 8
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -570.219653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.219653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.425188 (E_RNA)
where:
Base-Base interactions energy: -401.398
where: short stacking energy: -161.662
Base-Backbone interact. energy: -0.002
local terms energy: -169.025468
where:
bonds (distance) C4'-P energy: -31.725
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -35.735
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -50.930
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -554.060087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.060087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.258726 (E_RNA)
where:
Base-Base interactions energy: -395.349
where: short stacking energy: -159.378
Base-Backbone interact. energy: -0.002
local terms energy: -158.908662
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -48.525
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: 10
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -539.620215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.620215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.792891 (E_RNA)
where:
Base-Base interactions energy: -403.182
where: short stacking energy: -161.177
Base-Backbone interact. energy: -0.004
local terms energy: -139.904547
where:
bonds (distance) C4'-P energy: -16.018
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -536.418604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.418604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.524158 (E_RNA)
where:
Base-Base interactions energy: -384.421
where: short stacking energy: -154.120
Base-Backbone interact. energy: -0.280
local terms energy: -152.102774
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -46.142
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -538.730311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.730311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.379914 (E_RNA)
where:
Base-Base interactions energy: -388.597
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.337
local terms energy: -150.754875
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -45.101
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -519.788342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.788342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.073563 (E_RNA)
where:
Base-Base interactions energy: -372.656
where: short stacking energy: -143.877
Base-Backbone interact. energy: -0.007
local terms energy: -147.410178
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -46.238
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -536.995761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.995761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.147951 (E_RNA)
where:
Base-Base interactions energy: -386.920
where: short stacking energy: -150.442
Base-Backbone interact. energy: -0.043
local terms energy: -150.184732
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -23.439
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -47.942
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -498.826008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.304795 (E_RNA)
where:
Base-Base interactions energy: -354.977
where: short stacking energy: -144.584
Base-Backbone interact. energy: -0.000
local terms energy: -144.327547
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -25.113
tors. eta vs tors. theta energy: -41.732
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -500.170361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.170361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.821996 (E_RNA)
where:
Base-Base interactions energy: -360.250
where: short stacking energy: -133.818
Base-Backbone interact. energy: -0.417
local terms energy: -140.155484
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -28.208
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -44.816
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -481.615423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.615423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.067379 (E_RNA)
where:
Base-Base interactions energy: -351.255
where: short stacking energy: -140.089
Base-Backbone interact. energy: -0.002
local terms energy: -130.810314
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -24.214
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -42.582
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: 1, replica: 6
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -574.700314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.700314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.877128 (E_RNA)
where:
Base-Base interactions energy: -404.231
where: short stacking energy: -163.189
Base-Backbone interact. energy: -0.001
local terms energy: -170.645295
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -28.957
tors. eta vs tors. theta energy: -51.667
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: 8
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -561.569988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.569988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.790933 (E_RNA)
where:
Base-Base interactions energy: -395.355
where: short stacking energy: -153.334
Base-Backbone interact. energy: 0.002
local terms energy: -166.438080
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -35.638
flat angles P-C4'-P energy: -25.884
tors. eta vs tors. theta energy: -50.742
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: 10
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -534.565439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.565439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.709656 (E_RNA)
where:
Base-Base interactions energy: -385.588
where: short stacking energy: -150.255
Base-Backbone interact. energy: -0.007
local terms energy: -149.114722
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -544.495384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.495384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.722424 (E_RNA)
where:
Base-Base interactions energy: -388.081
where: short stacking energy: -157.999
Base-Backbone interact. energy: -0.337
local terms energy: -156.304064
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -24.163
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -48.857
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: 5
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -527.350408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.350408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.721191 (E_RNA)
where:
Base-Base interactions energy: -381.868
where: short stacking energy: -151.158
Base-Backbone interact. energy: -0.003
local terms energy: -145.849426
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -517.719766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.719766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.182018 (E_RNA)
where:
Base-Base interactions energy: -378.202
where: short stacking energy: -141.276
Base-Backbone interact. energy: -0.184
local terms energy: -140.074568
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -519.699454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.699454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.057374 (E_RNA)
where:
Base-Base interactions energy: -370.340
where: short stacking energy: -141.420
Base-Backbone interact. energy: -0.013
local terms energy: -149.704159
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -42.086
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -488.261122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.261122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.838496 (E_RNA)
where:
Base-Base interactions energy: -359.632
where: short stacking energy: -135.808
Base-Backbone interact. energy: -0.013
local terms energy: -129.193177
where:
bonds (distance) C4'-P energy: -21.487
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -42.747
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -490.627494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.627494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.539491 (E_RNA)
where:
Base-Base interactions energy: -365.363
where: short stacking energy: -135.347
Base-Backbone interact. energy: -0.028
local terms energy: -126.148654
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -17.154
tors. eta vs tors. theta energy: -40.733
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -487.581831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.581831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.078010 (E_RNA)
where:
Base-Base interactions energy: -360.737
where: short stacking energy: -139.436
Base-Backbone interact. energy: -0.392
local terms energy: -126.949049
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -573.784618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.014412 (E_RNA)
where:
Base-Base interactions energy: -404.372
where: short stacking energy: -161.742
Base-Backbone interact. energy: -0.074
local terms energy: -169.568611
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -50.016
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: 8
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -556.901617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.901617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.163698 (E_RNA)
where:
Base-Base interactions energy: -403.016
where: short stacking energy: -161.288
Base-Backbone interact. energy: -0.013
local terms energy: -154.133735
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -50.063
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -538.393419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.393419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.604978 (E_RNA)
where:
Base-Base interactions energy: -388.072
where: short stacking energy: -153.140
Base-Backbone interact. energy: -0.090
local terms energy: -154.035166
where:
bonds (distance) C4'-P energy: -33.069
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -26.083
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.592 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -539.785559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.785559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.051293 (E_RNA)
where:
Base-Base interactions energy: -387.065
where: short stacking energy: -152.284
Base-Backbone interact. energy: -0.087
local terms energy: -152.899529
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -27.844
flat angles P-C4'-P energy: -27.200
tors. eta vs tors. theta energy: -48.885
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: 3
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -543.888116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.888116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.185383 (E_RNA)
where:
Base-Base interactions energy: -391.105
where: short stacking energy: -159.361
Base-Backbone interact. energy: -0.002
local terms energy: -153.077863
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -50.634
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: 6, replica: 9
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -525.437158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.744315 (E_RNA)
where:
Base-Base interactions energy: -376.954
where: short stacking energy: -151.090
Base-Backbone interact. energy: -0.294
local terms energy: -148.496921
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -22.705
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -46.973
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: 4
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -521.128274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.128274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.476742 (E_RNA)
where:
Base-Base interactions energy: -371.175
where: short stacking energy: -143.167
Base-Backbone interact. energy: -0.000
local terms energy: -150.415368
where:
bonds (distance) C4'-P energy: -19.885
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -479.072871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.072871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.587900 (E_RNA)
where:
Base-Base interactions energy: -351.754
where: short stacking energy: -135.369
Base-Backbone interact. energy: -0.544
local terms energy: -127.435227
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -17.982
tors. eta vs tors. theta energy: -38.904
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -504.350976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.455422 (E_RNA)
where:
Base-Base interactions energy: -364.996
where: short stacking energy: -143.082
Base-Backbone interact. energy: -0.123
local terms energy: -139.336284
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -42.667
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: 10, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -482.498079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.498079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.732104 (E_RNA)
where:
Base-Base interactions energy: -362.085
where: short stacking energy: -133.101
Base-Backbone interact. energy: 2.312
local terms energy: -122.959790
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -23.954
flat angles P-C4'-P energy: -16.635
tors. eta vs tors. theta energy: -38.074
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: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -553.936400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.936400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.192416 (E_RNA)
where:
Base-Base interactions energy: -391.210
where: short stacking energy: -156.786
Base-Backbone interact. energy: -0.067
local terms energy: -162.915271
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -49.157
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: 6
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -563.659162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.822847 (E_RNA)
where:
Base-Base interactions energy: -396.706
where: short stacking energy: -162.549
Base-Backbone interact. energy: -0.162
local terms energy: -166.954775
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -547.745636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.539757 (E_RNA)
where:
Base-Base interactions energy: -396.085
where: short stacking energy: -155.672
Base-Backbone interact. energy: -0.005
local terms energy: -152.952272
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -527.798562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.238546 (E_RNA)
where:
Base-Base interactions energy: -380.683
where: short stacking energy: -146.921
Base-Backbone interact. energy: -0.004
local terms energy: -147.552395
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -28.683
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -534.402742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.402742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.924463 (E_RNA)
where:
Base-Base interactions energy: -391.316
where: short stacking energy: -147.383
Base-Backbone interact. energy: -0.009
local terms energy: -143.599871
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -21.696
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -24.880
tors. eta vs tors. theta energy: -45.910
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -529.844368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.844368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.225169 (E_RNA)
where:
Base-Base interactions energy: -383.986
where: short stacking energy: -153.032
Base-Backbone interact. energy: -0.004
local terms energy: -146.234797
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -493.520305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.253791 (E_RNA)
where:
Base-Base interactions energy: -356.724
where: short stacking energy: -133.681
Base-Backbone interact. energy: -0.020
local terms energy: -137.509750
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -24.181
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -38.605
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: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -523.289639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.289639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.542426 (E_RNA)
where:
Base-Base interactions energy: -386.780
where: short stacking energy: -146.961
Base-Backbone interact. energy: -0.042
local terms energy: -137.000618
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -13.967
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -45.060
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -494.169095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.175555 (E_RNA)
where:
Base-Base interactions energy: -368.774
where: short stacking energy: -144.959
Base-Backbone interact. energy: -0.005
local terms energy: -126.396652
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -26.855
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -43.874
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: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -498.298658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.298658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.755890 (E_RNA)
where:
Base-Base interactions energy: -361.065
where: short stacking energy: -137.014
Base-Backbone interact. energy: -0.061
local terms energy: -137.629828
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -24.927
flat angles C4'-P-C4' energy: -23.514
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -44.346
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: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -558.297119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.297119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.687530 (E_RNA)
where:
Base-Base interactions energy: -406.199
where: short stacking energy: -156.041
Base-Backbone interact. energy: -0.016
local terms energy: -152.471973
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -46.762
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: 2, replica: 10
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -552.516353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.516353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.796257 (E_RNA)
where:
Base-Base interactions energy: -391.046
where: short stacking energy: -152.882
Base-Backbone interact. energy: -0.003
local terms energy: -161.746530
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -24.959
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -544.052901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.052901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.296957 (E_RNA)
where:
Base-Base interactions energy: -388.949
where: short stacking energy: -154.041
Base-Backbone interact. energy: -0.008
local terms energy: -155.340373
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -538.542107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.542107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.153199 (E_RNA)
where:
Base-Base interactions energy: -381.601
where: short stacking energy: -147.408
Base-Backbone interact. energy: -0.004
local terms energy: -157.548483
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -520.065249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.065249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.139362 (E_RNA)
where:
Base-Base interactions energy: -384.355
where: short stacking energy: -145.616
Base-Backbone interact. energy: -0.024
local terms energy: -135.760058
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -22.442
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -42.604
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: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -476.443026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.023742 (E_RNA)
where:
Base-Base interactions energy: -338.611
where: short stacking energy: -123.596
Base-Backbone interact. energy: -0.124
local terms energy: -138.289167
where:
bonds (distance) C4'-P energy: -20.762
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -37.590
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -520.077722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.340537 (E_RNA)
where:
Base-Base interactions energy: -377.398
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.002
local terms energy: -142.939768
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -48.303
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: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -512.275653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.275653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.451155 (E_RNA)
where:
Base-Base interactions energy: -371.648
where: short stacking energy: -144.200
Base-Backbone interact. energy: -0.196
local terms energy: -142.565614
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -489.270336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.270336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.568743 (E_RNA)
where:
Base-Base interactions energy: -354.044
where: short stacking energy: -136.365
Base-Backbone interact. energy: -0.060
local terms energy: -135.464912
where:
bonds (distance) C4'-P energy: -19.862
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -42.947
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: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -477.483001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.483001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.678559 (E_RNA)
where:
Base-Base interactions energy: -340.592
where: short stacking energy: -120.416
Base-Backbone interact. energy: -0.255
local terms energy: -137.831671
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -39.637
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: 8
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -555.825789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.825789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.834229 (E_RNA)
where:
Base-Base interactions energy: -388.647
where: short stacking energy: -151.850
Base-Backbone interact. energy: -0.286
local terms energy: -167.423952
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -32.721
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -49.118
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -558.107791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.107791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.352203 (E_RNA)
where:
Base-Base interactions energy: -392.119
where: short stacking energy: -155.160
Base-Backbone interact. energy: -0.006
local terms energy: -166.227768
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -51.561
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: 9
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -552.725636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.725636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.422302 (E_RNA)
where:
Base-Base interactions energy: -392.542
where: short stacking energy: -152.774
Base-Backbone interact. energy: -0.004
local terms energy: -160.876120
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -47.576
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -567.174360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.516693 (E_RNA)
where:
Base-Base interactions energy: -412.359
where: short stacking energy: -167.283
Base-Backbone interact. energy: -0.029
local terms energy: -155.129003
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -47.696
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: 5
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -524.248943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.248943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.042763 (E_RNA)
where:
Base-Base interactions energy: -381.131
where: short stacking energy: -155.389
Base-Backbone interact. energy: -0.472
local terms energy: -143.760617
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -46.482
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -479.359574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.772218 (E_RNA)
where:
Base-Base interactions energy: -348.825
where: short stacking energy: -131.405
Base-Backbone interact. energy: -0.002
local terms energy: -135.773280
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -35.318
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -518.109380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.280935 (E_RNA)
where:
Base-Base interactions energy: -374.948
where: short stacking energy: -148.701
Base-Backbone interact. energy: -0.008
local terms energy: -143.324642
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -48.669
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -506.108507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.108507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.862575 (E_RNA)
where:
Base-Base interactions energy: -355.369
where: short stacking energy: -138.290
Base-Backbone interact. energy: -0.127
local terms energy: -151.366978
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -46.289
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -496.545431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.545431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.949660 (E_RNA)
where:
Base-Base interactions energy: -357.947
where: short stacking energy: -134.675
Base-Backbone interact. energy: -0.038
local terms energy: -138.964806
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -25.675
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -39.363
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -490.672115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.672115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.264806 (E_RNA)
where:
Base-Base interactions energy: -349.787
where: short stacking energy: -136.672
Base-Backbone interact. energy: -0.056
local terms energy: -141.422086
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -565.058855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.058855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.482752 (E_RNA)
where:
Base-Base interactions energy: -410.426
where: short stacking energy: -165.429
Base-Backbone interact. energy: -0.001
local terms energy: -155.055242
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -556.728240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.728240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.790403 (E_RNA)
where:
Base-Base interactions energy: -396.355
where: short stacking energy: -152.949
Base-Backbone interact. energy: -0.577
local terms energy: -159.858340
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -555.471044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.838410 (E_RNA)
where:
Base-Base interactions energy: -401.424
where: short stacking energy: -158.466
Base-Backbone interact. energy: 0.352
local terms energy: -155.148443
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -531.929381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.929381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.132997 (E_RNA)
where:
Base-Base interactions energy: -382.933
where: short stacking energy: -148.972
Base-Backbone interact. energy: -0.012
local terms energy: -152.807075
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -48.594
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -530.222065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.222065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.396126 (E_RNA)
where:
Base-Base interactions energy: -385.294
where: short stacking energy: -151.252
Base-Backbone interact. energy: -0.488
local terms energy: -145.386182
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -23.443
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -520.150563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.346192 (E_RNA)
where:
Base-Base interactions energy: -378.920
where: short stacking energy: -146.839
Base-Backbone interact. energy: -0.168
local terms energy: -141.699303
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -482.686320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.686320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.788860 (E_RNA)
where:
Base-Base interactions energy: -371.634
where: short stacking energy: -139.549
Base-Backbone interact. energy: 8.808
local terms energy: -119.963172
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -16.244
tors. eta vs tors. theta energy: -41.223
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: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -513.721789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.721789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.964111 (E_RNA)
where:
Base-Base interactions energy: -371.067
where: short stacking energy: -139.356
Base-Backbone interact. energy: -0.085
local terms energy: -142.812312
where:
bonds (distance) C4'-P energy: -21.154
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -25.495
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -42.653
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -515.356762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.356762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.428444 (E_RNA)
where:
Base-Base interactions energy: -370.571
where: short stacking energy: -141.997
Base-Backbone interact. energy: 0.143
local terms energy: -144.999810
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -44.945
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: 10, replica: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -488.854181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.854181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.435270 (E_RNA)
where:
Base-Base interactions energy: -358.735
where: short stacking energy: -143.064
Base-Backbone interact. energy: -0.058
local terms energy: -133.509916
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -20.093
flat angles C4'-P-C4' energy: -24.064
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -561.455042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.455042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.890493 (E_RNA)
where:
Base-Base interactions energy: -398.249
where: short stacking energy: -155.609
Base-Backbone interact. energy: -0.001
local terms energy: -163.640444
where:
bonds (distance) C4'-P energy: -32.656
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -49.384
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: 2, replica: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -542.978146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.197086 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -150.391
Base-Backbone interact. energy: -0.011
local terms energy: -157.487688
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -546.246392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.246392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.395385 (E_RNA)
where:
Base-Base interactions energy: -395.664
where: short stacking energy: -156.876
Base-Backbone interact. energy: -0.043
local terms energy: -151.860673
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -539.171658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.171658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.669270 (E_RNA)
where:
Base-Base interactions energy: -385.778
where: short stacking energy: -148.559
Base-Backbone interact. energy: -0.281
local terms energy: -153.610257
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -49.953
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: 358
Temperature: 1.100000
Total energy: -536.376763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.376763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.563263 (E_RNA)
where:
Base-Base interactions energy: -389.915
where: short stacking energy: -152.263
Base-Backbone interact. energy: -0.001
local terms energy: -147.497768
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -23.237
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -44.851
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -505.197265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.655747 (E_RNA)
where:
Base-Base interactions energy: -362.944
where: short stacking energy: -138.932
Base-Backbone interact. energy: 0.191
local terms energy: -142.903028
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -505.736313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.736313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.149253 (E_RNA)
where:
Base-Base interactions energy: -379.918
where: short stacking energy: -147.860
Base-Backbone interact. energy: -0.007
local terms energy: -126.224991
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -504.188811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.188811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.777947 (E_RNA)
where:
Base-Base interactions energy: -361.098
where: short stacking energy: -137.726
Base-Backbone interact. energy: -0.313
local terms energy: -143.367417
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -45.010
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: 7
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -485.874278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.874278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.595275 (E_RNA)
where:
Base-Base interactions energy: -347.241
where: short stacking energy: -137.763
Base-Backbone interact. energy: -0.254
local terms energy: -139.299286
where:
bonds (distance) C4'-P energy: -22.195
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -41.280
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -484.635067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.635067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.996001 (E_RNA)
where:
Base-Base interactions energy: -349.350
where: short stacking energy: -134.119
Base-Backbone interact. energy: -0.010
local terms energy: -135.636635
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -563.889619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.889619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.035342 (E_RNA)
where:
Base-Base interactions energy: -397.714
where: short stacking energy: -152.858
Base-Backbone interact. energy: -0.782
local terms energy: -165.539637
where:
bonds (distance) C4'-P energy: -28.344
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -50.553
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: 6
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -545.249427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.249427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.501319 (E_RNA)
where:
Base-Base interactions energy: -393.819
where: short stacking energy: -160.482
Base-Backbone interact. energy: -0.214
local terms energy: -151.468377
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -45.214
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: 9
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -540.229875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.229875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.473669 (E_RNA)
where:
Base-Base interactions energy: -392.239
where: short stacking energy: -149.559
Base-Backbone interact. energy: -0.001
local terms energy: -148.233741
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -50.132
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -534.551663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.551663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.721096 (E_RNA)
where:
Base-Base interactions energy: -396.635
where: short stacking energy: -157.672
Base-Backbone interact. energy: -0.280
local terms energy: -137.806226
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -45.671
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -524.524228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.524228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.748766 (E_RNA)
where:
Base-Base interactions energy: -382.138
where: short stacking energy: -151.446
Base-Backbone interact. energy: -0.004
local terms energy: -142.657539
where:
bonds (distance) C4'-P energy: -18.099
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -25.897
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -50.369
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -533.799743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.799743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.118567 (E_RNA)
where:
Base-Base interactions energy: -387.483
where: short stacking energy: -152.790
Base-Backbone interact. energy: -0.001
local terms energy: -146.825611
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -529.324564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.324564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.694536 (E_RNA)
where:
Base-Base interactions energy: -386.732
where: short stacking energy: -153.452
Base-Backbone interact. energy: -0.036
local terms energy: -142.926574
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -29.306
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -508.022382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.022382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.338513 (E_RNA)
where:
Base-Base interactions energy: -365.362
where: short stacking energy: -148.095
Base-Backbone interact. energy: -0.012
local terms energy: -142.964475
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -23.661
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -46.300
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: 9, replica: 7
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -500.060654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.060654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.357016 (E_RNA)
where:
Base-Base interactions energy: -365.214
where: short stacking energy: -141.852
Base-Backbone interact. energy: 0.826
local terms energy: -135.968413
where:
bonds (distance) C4'-P energy: -23.261
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -43.573
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -467.628821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.628821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.946782 (E_RNA)
where:
Base-Base interactions energy: -334.752
where: short stacking energy: -136.079
Base-Backbone interact. energy: -0.036
local terms energy: -134.158416
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -41.470
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -565.217505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.217505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.546986 (E_RNA)
where:
Base-Base interactions energy: -402.481
where: short stacking energy: -161.340
Base-Backbone interact. energy: -0.007
local terms energy: -163.058897
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -49.165
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: 6
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -547.452011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.452011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.627679 (E_RNA)
where:
Base-Base interactions energy: -390.943
where: short stacking energy: -159.763
Base-Backbone interact. energy: -0.575
local terms energy: -156.109142
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -28.576
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -50.372
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: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -546.796755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.796755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.131649 (E_RNA)
where:
Base-Base interactions energy: -384.638
where: short stacking energy: -152.680
Base-Backbone interact. energy: -0.296
local terms energy: -162.197225
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -49.868
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: 9
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -537.797386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.797386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.845857 (E_RNA)
where:
Base-Base interactions energy: -389.117
where: short stacking energy: -151.970
Base-Backbone interact. energy: -0.381
local terms energy: -148.347997
where:
bonds (distance) C4'-P energy: -23.507
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -43.839
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -540.815009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.253132 (E_RNA)
where:
Base-Base interactions energy: -381.526
where: short stacking energy: -156.295
Base-Backbone interact. energy: -0.002
local terms energy: -159.725582
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -46.359
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -528.672837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.672837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.102742 (E_RNA)
where:
Base-Base interactions energy: -381.455
where: short stacking energy: -149.785
Base-Backbone interact. energy: -0.282
local terms energy: -147.903676
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -519.800834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.800834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.154911 (E_RNA)
where:
Base-Base interactions energy: -372.374
where: short stacking energy: -145.340
Base-Backbone interact. energy: -0.389
local terms energy: -147.391694
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -497.940927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.940927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.183910 (E_RNA)
where:
Base-Base interactions energy: -358.086
where: short stacking energy: -137.312
Base-Backbone interact. energy: -0.293
local terms energy: -139.804975
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -40.509
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -466.082010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.626412 (E_RNA)
where:
Base-Base interactions energy: -353.596
where: short stacking energy: -133.693
Base-Backbone interact. energy: -0.078
local terms energy: -112.951972
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -39.278
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: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -477.122506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.122506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.776804 (E_RNA)
where:
Base-Base interactions energy: -351.962
where: short stacking energy: -134.601
Base-Backbone interact. energy: -0.027
local terms energy: -126.084148
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -22.328
flat angles C4'-P-C4' energy: -21.315
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -41.369
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -568.993880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.993880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.157943 (E_RNA)
where:
Base-Base interactions energy: -411.684
where: short stacking energy: -166.208
Base-Backbone interact. energy: -0.002
local terms energy: -158.359191
where:
bonds (distance) C4'-P energy: -31.285
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -556.007368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.111706 (E_RNA)
where:
Base-Base interactions energy: -399.999
where: short stacking energy: -162.869
Base-Backbone interact. energy: -0.010
local terms energy: -156.102827
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -49.939
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: 361
Temperature: 1.000000
Total energy: -553.570243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.570243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.177680 (E_RNA)
where:
Base-Base interactions energy: -400.013
where: short stacking energy: -156.055
Base-Backbone interact. energy: -0.001
local terms energy: -154.164439
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -50.300
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -541.479361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.479361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.747871 (E_RNA)
where:
Base-Base interactions energy: -386.902
where: short stacking energy: -156.942
Base-Backbone interact. energy: -0.002
local terms energy: -154.843208
where:
bonds (distance) C4'-P energy: -28.774
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -45.552
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -539.252174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.672220 (E_RNA)
where:
Base-Base interactions energy: -392.546
where: short stacking energy: -155.495
Base-Backbone interact. energy: -0.025
local terms energy: -147.101275
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -21.741
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -49.218
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -532.792211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.792211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.519102 (E_RNA)
where:
Base-Base interactions energy: -380.126
where: short stacking energy: -148.022
Base-Backbone interact. energy: -0.086
local terms energy: -153.306841
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -48.609
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: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -524.618080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.618080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.819921 (E_RNA)
where:
Base-Base interactions energy: -368.710
where: short stacking energy: -136.630
Base-Backbone interact. energy: -0.016
local terms energy: -156.094127
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -48.556
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: 3
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -498.527353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.527353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.878276 (E_RNA)
where:
Base-Base interactions energy: -355.859
where: short stacking energy: -135.169
Base-Backbone interact. energy: -0.003
local terms energy: -143.016127
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -41.494
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -484.624542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.624542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.555700 (E_RNA)
where:
Base-Base interactions energy: -351.214
where: short stacking energy: -133.341
Base-Backbone interact. energy: 0.405
local terms energy: -134.746666
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -44.736
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: 10, replica: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -486.786208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.399013 (E_RNA)
where:
Base-Base interactions energy: -361.914
where: short stacking energy: -143.910
Base-Backbone interact. energy: -0.021
local terms energy: -125.463985
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -23.056
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -46.512
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: 1, replica: 4
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -558.018481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.018481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.234539 (E_RNA)
where:
Base-Base interactions energy: -401.745
where: short stacking energy: -162.023
Base-Backbone interact. energy: -0.269
local terms energy: -157.743447
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -30.497
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -559.453390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.453390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.774134 (E_RNA)
where:
Base-Base interactions energy: -394.248
where: short stacking energy: -154.144
Base-Backbone interact. energy: -0.003
local terms energy: -165.922893
where:
bonds (distance) C4'-P energy: -31.981
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -49.233
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -542.218033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.218033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.532651 (E_RNA)
where:
Base-Base interactions energy: -396.446
where: short stacking energy: -158.774
Base-Backbone interact. energy: -0.002
local terms energy: -146.085196
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -47.954
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -546.995683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.995683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.600720 (E_RNA)
where:
Base-Base interactions energy: -392.445
where: short stacking energy: -156.709
Base-Backbone interact. energy: -0.210
local terms energy: -154.945868
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -525.755254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.068223 (E_RNA)
where:
Base-Base interactions energy: -374.501
where: short stacking energy: -146.362
Base-Backbone interact. energy: -0.004
local terms energy: -151.563653
where:
bonds (distance) C4'-P energy: -30.861
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -43.813
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -534.896213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.896213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.143624 (E_RNA)
where:
Base-Base interactions energy: -385.911
where: short stacking energy: -152.558
Base-Backbone interact. energy: -0.253
local terms energy: -148.979691
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -47.142
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: 10
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -532.804059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.929437 (E_RNA)
where:
Base-Base interactions energy: -382.589
where: short stacking energy: -152.644
Base-Backbone interact. energy: -0.155
local terms energy: -150.569759
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -46.419
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -502.044250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.044250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.323592 (E_RNA)
where:
Base-Base interactions energy: -375.573
where: short stacking energy: -143.868
Base-Backbone interact. energy: -0.034
local terms energy: -127.024187
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -40.400
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -512.179503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.179503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.500693 (E_RNA)
where:
Base-Base interactions energy: -371.341
where: short stacking energy: -139.078
Base-Backbone interact. energy: -0.005
local terms energy: -141.639779
where:
bonds (distance) C4'-P energy: -16.107
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -479.075185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.075185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.177730 (E_RNA)
where:
Base-Base interactions energy: -352.214
where: short stacking energy: -129.450
Base-Backbone interact. energy: -0.201
local terms energy: -127.763112
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -39.412
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -564.678082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.678082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.740450 (E_RNA)
where:
Base-Base interactions energy: -406.680
where: short stacking energy: -161.361
Base-Backbone interact. energy: -0.000
local terms energy: -159.747186
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -562.304565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.304565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.055731 (E_RNA)
where:
Base-Base interactions energy: -405.926
where: short stacking energy: -157.826
Base-Backbone interact. energy: -0.048
local terms energy: -157.081619
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -49.820
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: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -554.255139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.255139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.488843 (E_RNA)
where:
Base-Base interactions energy: -399.792
where: short stacking energy: -156.270
Base-Backbone interact. energy: -0.130
local terms energy: -155.120176
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -545.073705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.483254 (E_RNA)
where:
Base-Base interactions energy: -388.297
where: short stacking energy: -154.484
Base-Backbone interact. energy: -0.001
local terms energy: -157.185054
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -44.187
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -534.905731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.905731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.230883 (E_RNA)
where:
Base-Base interactions energy: -385.598
where: short stacking energy: -153.861
Base-Backbone interact. energy: -0.000
local terms energy: -149.633034
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -528.684148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.684148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.188048 (E_RNA)
where:
Base-Base interactions energy: -386.303
where: short stacking energy: -153.064
Base-Backbone interact. energy: -0.011
local terms energy: -144.577217
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -15.150
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -515.331407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.857288 (E_RNA)
where:
Base-Base interactions energy: -383.397
where: short stacking energy: -149.196
Base-Backbone interact. energy: -0.002
local terms energy: -132.458930
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -44.325
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -494.498955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.498955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.606491 (E_RNA)
where:
Base-Base interactions energy: -361.019
where: short stacking energy: -135.561
Base-Backbone interact. energy: -0.037
local terms energy: -134.550704
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -22.638
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -41.995
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -494.239016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.239016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.194915 (E_RNA)
where:
Base-Base interactions energy: -359.154
where: short stacking energy: -140.229
Base-Backbone interact. energy: -0.077
local terms energy: -135.963930
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -45.495
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -490.397851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.397851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.877934 (E_RNA)
where:
Base-Base interactions energy: -356.623
where: short stacking energy: -134.767
Base-Backbone interact. energy: -0.280
local terms energy: -133.974732
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -18.706
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -16.120
tors. eta vs tors. theta energy: -47.233
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: 1, replica: 4
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -557.552347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.552347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.790769 (E_RNA)
where:
Base-Base interactions energy: -400.908
where: short stacking energy: -154.938
Base-Backbone interact. energy: -0.001
local terms energy: -157.337924
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -553.930094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.930094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.269771 (E_RNA)
where:
Base-Base interactions energy: -385.352
where: short stacking energy: -158.235
Base-Backbone interact. energy: -0.297
local terms energy: -168.620828
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -49.377
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: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -550.919518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.919518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.115504 (E_RNA)
where:
Base-Base interactions energy: -392.772
where: short stacking energy: -152.558
Base-Backbone interact. energy: -0.018
local terms energy: -158.326240
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -542.669308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.669308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.435808 (E_RNA)
where:
Base-Base interactions energy: -385.196
where: short stacking energy: -151.664
Base-Backbone interact. energy: -0.030
local terms energy: -158.446236
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -544.087250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.087250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.772882 (E_RNA)
where:
Base-Base interactions energy: -389.104
where: short stacking energy: -159.273
Base-Backbone interact. energy: -0.001
local terms energy: -156.591639
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -50.579
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -517.923416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.923416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.378081 (E_RNA)
where:
Base-Base interactions energy: -367.080
where: short stacking energy: -149.952
Base-Backbone interact. energy: -0.028
local terms energy: -151.270225
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -47.143
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: 5
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -524.293097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.293097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.704270 (E_RNA)
where:
Base-Base interactions energy: -374.788
where: short stacking energy: -148.086
Base-Backbone interact. energy: -0.072
local terms energy: -149.914840
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -45.712
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -486.135979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.135979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.858149 (E_RNA)
where:
Base-Base interactions energy: -352.495
where: short stacking energy: -132.685
Base-Backbone interact. energy: 2.240
local terms energy: -136.603284
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -42.657
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: 3
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -493.350989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.350989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.696615 (E_RNA)
where:
Base-Base interactions energy: -353.084
where: short stacking energy: -138.110
Base-Backbone interact. energy: -0.005
local terms energy: -141.397410
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -41.593
Dist. restrs. and SS energy: 0.346 (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: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -495.670337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.670337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.253840 (E_RNA)
where:
Base-Base interactions energy: -355.328
where: short stacking energy: -128.536
Base-Backbone interact. energy: -0.006
local terms energy: -140.919609
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -565.808842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.808842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.836875 (E_RNA)
where:
Base-Base interactions energy: -406.119
where: short stacking energy: -163.029
Base-Backbone interact. energy: -0.000
local terms energy: -159.810832
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -49.509
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -555.365851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.365851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.786555 (E_RNA)
where:
Base-Base interactions energy: -396.209
where: short stacking energy: -158.689
Base-Backbone interact. energy: -0.001
local terms energy: -159.576363
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -23.456
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -49.346
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: 3, replica: 9
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -549.756454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.756454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.227749 (E_RNA)
where:
Base-Base interactions energy: -391.113
where: short stacking energy: -152.885
Base-Backbone interact. energy: -0.001
local terms energy: -159.113763
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -49.568
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: 4, replica: 10
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -542.996258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.996258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.194631 (E_RNA)
where:
Base-Base interactions energy: -390.405
where: short stacking energy: -149.655
Base-Backbone interact. energy: 2.710
local terms energy: -155.499770
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -46.824
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -523.742389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.742389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.899716 (E_RNA)
where:
Base-Base interactions energy: -384.139
where: short stacking energy: -148.040
Base-Backbone interact. energy: -0.089
local terms energy: -139.916914
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -527.368849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.368849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.516245 (E_RNA)
where:
Base-Base interactions energy: -389.252
where: short stacking energy: -148.086
Base-Backbone interact. energy: -0.003
local terms energy: -138.260433
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -19.931
flat angles C4'-P-C4' energy: -25.300
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -46.258
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: 7, replica: 5
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -521.576376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.576376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.829532 (E_RNA)
where:
Base-Base interactions energy: -375.664
where: short stacking energy: -146.125
Base-Backbone interact. energy: -0.002
local terms energy: -147.225617
where:
bonds (distance) C4'-P energy: -17.450
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.253 (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: 3
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -515.406006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.823564 (E_RNA)
where:
Base-Base interactions energy: -365.308
where: short stacking energy: -142.126
Base-Backbone interact. energy: -0.004
local terms energy: -151.703763
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -472.113850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.113850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.959996 (E_RNA)
where:
Base-Base interactions energy: -337.796
where: short stacking energy: -126.997
Base-Backbone interact. energy: 2.720
local terms energy: -137.883228
where:
bonds (distance) C4'-P energy: -18.857
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -43.617
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -500.370172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.370172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.776174 (E_RNA)
where:
Base-Base interactions energy: -364.043
where: short stacking energy: -147.250
Base-Backbone interact. energy: -0.010
local terms energy: -136.723258
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -48.660
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -568.325754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.325754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.644056 (E_RNA)
where:
Base-Base interactions energy: -391.780
where: short stacking energy: -154.857
Base-Backbone interact. energy: -0.169
local terms energy: -176.694957
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -33.020
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -52.756
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -554.027602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.027602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.271529 (E_RNA)
where:
Base-Base interactions energy: -394.727
where: short stacking energy: -159.350
Base-Backbone interact. energy: -0.174
local terms energy: -159.370687
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -47.415
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: 10
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -547.364989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.364989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.492974 (E_RNA)
where:
Base-Base interactions energy: -386.673
where: short stacking energy: -148.273
Base-Backbone interact. energy: 0.536
local terms energy: -161.356131
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -554.250497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.250497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.328958 (E_RNA)
where:
Base-Base interactions energy: -387.093
where: short stacking energy: -150.721
Base-Backbone interact. energy: -0.001
local terms energy: -167.235038
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -32.843
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -49.478
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: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -526.281610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.281610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.409294 (E_RNA)
where:
Base-Base interactions energy: -378.410
where: short stacking energy: -144.606
Base-Backbone interact. energy: -0.005
local terms energy: -147.994135
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -44.106
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -515.094121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.723750 (E_RNA)
where:
Base-Base interactions energy: -368.283
where: short stacking energy: -144.054
Base-Backbone interact. energy: -0.030
local terms energy: -148.175227
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -13.538
tors. eta vs tors. theta energy: -44.667
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -519.888828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.888828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.214604 (E_RNA)
where:
Base-Base interactions energy: -375.117
where: short stacking energy: -149.873
Base-Backbone interact. energy: 0.181
local terms energy: -145.415845
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -18.448
tors. eta vs tors. theta energy: -47.132
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -511.253753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.253753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.148261 (E_RNA)
where:
Base-Base interactions energy: -365.605
where: short stacking energy: -138.551
Base-Backbone interact. energy: -0.001
local terms energy: -147.046343
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -45.234
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -466.375763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.375763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.400515 (E_RNA)
where:
Base-Base interactions energy: -342.638
where: short stacking energy: -124.616
Base-Backbone interact. energy: -0.044
local terms energy: -126.163133
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -23.748
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -32.678
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -493.869040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.869040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.030821 (E_RNA)
where:
Base-Base interactions energy: -349.159
where: short stacking energy: -129.499
Base-Backbone interact. energy: -0.128
local terms energy: -144.743596
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -28.040
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -37.433
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -563.455314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.455314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.569499 (E_RNA)
where:
Base-Base interactions energy: -408.602
where: short stacking energy: -160.822
Base-Backbone interact. energy: -0.000
local terms energy: -154.966735
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -47.523
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -562.016506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.016506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.722100 (E_RNA)
where:
Base-Base interactions energy: -399.192
where: short stacking energy: -164.287
Base-Backbone interact. energy: -0.026
local terms energy: -163.503825
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -52.888
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: 3, replica: 10
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -563.724918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.724918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.857171 (E_RNA)
where:
Base-Base interactions energy: -396.447
where: short stacking energy: -158.166
Base-Backbone interact. energy: -0.000
local terms energy: -167.858126
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -51.545
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -551.107422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.107422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.293520 (E_RNA)
where:
Base-Base interactions energy: -400.992
where: short stacking energy: -158.741
Base-Backbone interact. energy: -0.002
local terms energy: -150.299987
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -22.198
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -47.557
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: 8
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -525.322742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.322742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.644251 (E_RNA)
where:
Base-Base interactions energy: -378.126
where: short stacking energy: -146.424
Base-Backbone interact. energy: 0.185
local terms energy: -147.703428
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -525.003991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.003991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.394848 (E_RNA)
where:
Base-Base interactions energy: -382.400
where: short stacking energy: -147.755
Base-Backbone interact. energy: -0.006
local terms energy: -142.988534
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -47.794
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: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -509.603127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.603127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.881509 (E_RNA)
where:
Base-Base interactions energy: -374.270
where: short stacking energy: -135.331
Base-Backbone interact. energy: -0.020
local terms energy: -135.591832
where:
bonds (distance) C4'-P energy: -17.805
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -42.123
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -520.724487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.724487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.869057 (E_RNA)
where:
Base-Base interactions energy: -376.865
where: short stacking energy: -143.604
Base-Backbone interact. energy: -0.005
local terms energy: -144.576012
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -19.872
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -48.489
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: 9, replica: 7
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -474.937279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.937279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.317684 (E_RNA)
where:
Base-Base interactions energy: -342.457
where: short stacking energy: -138.630
Base-Backbone interact. energy: 0.280
local terms energy: -133.140450
where:
bonds (distance) C4'-P energy: -20.224
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -37.622
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -487.267379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.267379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.721990 (E_RNA)
where:
Base-Base interactions energy: -352.698
where: short stacking energy: -133.844
Base-Backbone interact. energy: -0.453
local terms energy: -134.571063
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -24.233
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -570.823023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.823023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.054989 (E_RNA)
where:
Base-Base interactions energy: -399.994
where: short stacking energy: -158.465
Base-Backbone interact. energy: -0.001
local terms energy: -171.060112
where:
bonds (distance) C4'-P energy: -31.116
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -50.502
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -551.107234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.771151 (E_RNA)
where:
Base-Base interactions energy: -391.866
where: short stacking energy: -155.168
Base-Backbone interact. energy: -0.287
local terms energy: -159.618339
where:
bonds (distance) C4'-P energy: -32.764
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -560.902080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.902080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.167415 (E_RNA)
where:
Base-Base interactions energy: -389.257
where: short stacking energy: -154.271
Base-Backbone interact. energy: -0.006
local terms energy: -171.904412
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -35.814
flat angles P-C4'-P energy: -28.816
tors. eta vs tors. theta energy: -51.658
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -548.709137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.709137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.014755 (E_RNA)
where:
Base-Base interactions energy: -390.494
where: short stacking energy: -151.533
Base-Backbone interact. energy: -0.001
local terms energy: -158.520512
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -527.283592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.842209 (E_RNA)
where:
Base-Base interactions energy: -383.968
where: short stacking energy: -147.269
Base-Backbone interact. energy: -0.006
local terms energy: -143.867712
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -522.625262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.625262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.018037 (E_RNA)
where:
Base-Base interactions energy: -374.884
where: short stacking energy: -143.617
Base-Backbone interact. energy: -0.030
local terms energy: -148.268961
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -43.675
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -515.449175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.766822 (E_RNA)
where:
Base-Base interactions energy: -361.311
where: short stacking energy: -142.192
Base-Backbone interact. energy: -0.058
local terms energy: -155.181632
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -495.818756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.818756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.502587 (E_RNA)
where:
Base-Base interactions energy: -368.762
where: short stacking energy: -143.766
Base-Backbone interact. energy: -0.003
local terms energy: -129.174900
where:
bonds (distance) C4'-P energy: -18.935
bonds (distance) P-C4' energy: -19.987
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -17.629
tors. eta vs tors. theta energy: -43.002
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -490.015739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.015739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.293319 (E_RNA)
where:
Base-Base interactions energy: -364.092
where: short stacking energy: -139.448
Base-Backbone interact. energy: -0.026
local terms energy: -127.532944
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -24.067
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -462.472455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.472455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.373144 (E_RNA)
where:
Base-Base interactions energy: -328.218
where: short stacking energy: -120.928
Base-Backbone interact. energy: 0.222
local terms energy: -135.376791
where:
bonds (distance) C4'-P energy: -23.621
bonds (distance) P-C4' energy: -28.727
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -40.566
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -569.612613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.612613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.951801 (E_RNA)
where:
Base-Base interactions energy: -402.245
where: short stacking energy: -160.483
Base-Backbone interact. energy: -0.007
local terms energy: -167.699585
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -50.632
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -562.675288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.675288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.126620 (E_RNA)
where:
Base-Base interactions energy: -399.704
where: short stacking energy: -156.783
Base-Backbone interact. energy: -0.131
local terms energy: -163.291519
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -47.814
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: 3, replica: 6
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -555.084624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.084624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.576287 (E_RNA)
where:
Base-Base interactions energy: -387.757
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.026
local terms energy: -167.793706
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -31.998
flat angles C4'-P-C4' energy: -35.984
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -527.801307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.801307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.019580 (E_RNA)
where:
Base-Base interactions energy: -375.580
where: short stacking energy: -147.366
Base-Backbone interact. energy: -0.061
local terms energy: -152.378164
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -46.205
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -542.610833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.610833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.672348 (E_RNA)
where:
Base-Base interactions energy: -393.889
where: short stacking energy: -151.877
Base-Backbone interact. energy: -0.019
local terms energy: -148.763864
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -533.350694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.350694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.583724 (E_RNA)
where:
Base-Base interactions energy: -381.690
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.047
local terms energy: -152.346467
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.233 (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: 3
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -522.533451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.533451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.363636 (E_RNA)
where:
Base-Base interactions energy: -378.823
where: short stacking energy: -143.137
Base-Backbone interact. energy: -0.006
local terms energy: -144.534319
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -47.998
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: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -495.259402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.259402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.734186 (E_RNA)
where:
Base-Base interactions energy: -358.430
where: short stacking energy: -137.611
Base-Backbone interact. energy: -0.216
local terms energy: -137.620278
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -499.249149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.249149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.608796 (E_RNA)
where:
Base-Base interactions energy: -367.132
where: short stacking energy: -141.173
Base-Backbone interact. energy: -0.040
local terms energy: -132.436741
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -43.933
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: 10, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -462.930308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.930308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.281044 (E_RNA)
where:
Base-Base interactions energy: -352.103
where: short stacking energy: -128.794
Base-Backbone interact. energy: -0.155
local terms energy: -111.914357
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -27.209
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -35.572
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -567.292721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.292721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.496426 (E_RNA)
where:
Base-Base interactions energy: -400.966
where: short stacking energy: -167.355
Base-Backbone interact. energy: -0.014
local terms energy: -166.515506
where:
bonds (distance) C4'-P energy: -29.208
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -53.115
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -551.898123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.898123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.068403 (E_RNA)
where:
Base-Base interactions energy: -392.032
where: short stacking energy: -158.327
Base-Backbone interact. energy: -0.894
local terms energy: -159.142028
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -50.791
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: 8
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -558.274091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.469000 (E_RNA)
where:
Base-Base interactions energy: -396.580
where: short stacking energy: -158.822
Base-Backbone interact. energy: -0.001
local terms energy: -163.292574
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -543.287999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.287999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.440673 (E_RNA)
where:
Base-Base interactions energy: -394.931
where: short stacking energy: -159.248
Base-Backbone interact. energy: -0.001
local terms energy: -151.713295
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -517.017973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.017973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.192525 (E_RNA)
where:
Base-Base interactions energy: -378.212
where: short stacking energy: -153.004
Base-Backbone interact. energy: -0.002
local terms energy: -138.979165
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -18.482
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -529.170958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.170958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.523538 (E_RNA)
where:
Base-Base interactions energy: -385.767
where: short stacking energy: -157.167
Base-Backbone interact. energy: -0.015
local terms energy: -143.742015
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -50.521
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -529.830844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.081462 (E_RNA)
where:
Base-Base interactions energy: -383.446
where: short stacking energy: -154.036
Base-Backbone interact. energy: -0.003
local terms energy: -146.965645
where:
bonds (distance) C4'-P energy: -22.865
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -46.761
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -506.123803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.123803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.748199 (E_RNA)
where:
Base-Base interactions energy: -374.616
where: short stacking energy: -147.020
Base-Backbone interact. energy: -0.006
local terms energy: -132.125658
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -44.979
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: 9, replica: 7
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -474.273430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.273430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.951411 (E_RNA)
where:
Base-Base interactions energy: -345.418
where: short stacking energy: -129.522
Base-Backbone interact. energy: 3.475
local terms energy: -133.477141
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -35.590
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -497.657864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.844965 (E_RNA)
where:
Base-Base interactions energy: -360.014
where: short stacking energy: -131.556
Base-Backbone interact. energy: -0.130
local terms energy: -138.177484
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -46.363
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -569.577408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.984500 (E_RNA)
where:
Base-Base interactions energy: -407.292
where: short stacking energy: -169.476
Base-Backbone interact. energy: -0.005
local terms energy: -162.686924
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -545.658212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.658212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.770368 (E_RNA)
where:
Base-Base interactions energy: -400.601
where: short stacking energy: -157.018
Base-Backbone interact. energy: -0.084
local terms energy: -145.085271
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -47.635
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: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -541.315350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.315350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.957207 (E_RNA)
where:
Base-Base interactions energy: -384.608
where: short stacking energy: -147.037
Base-Backbone interact. energy: -0.005
local terms energy: -157.343930
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -47.108
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: 4, replica: 6
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -546.332955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.634919 (E_RNA)
where:
Base-Base interactions energy: -382.501
where: short stacking energy: -150.055
Base-Backbone interact. energy: -0.518
local terms energy: -163.616292
where:
bonds (distance) C4'-P energy: -28.941
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -26.844
tors. eta vs tors. theta energy: -47.493
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: 2
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -531.330980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.330980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.541696 (E_RNA)
where:
Base-Base interactions energy: -395.241
where: short stacking energy: -152.823
Base-Backbone interact. energy: -0.283
local terms energy: -136.207918
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -21.689
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -532.167524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.293857 (E_RNA)
where:
Base-Base interactions energy: -384.820
where: short stacking energy: -152.867
Base-Backbone interact. energy: -0.026
local terms energy: -148.535379
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -27.032
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -520.782842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.782842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.225412 (E_RNA)
where:
Base-Base interactions energy: -383.513
where: short stacking energy: -145.902
Base-Backbone interact. energy: -0.030
local terms energy: -140.375076
where:
bonds (distance) C4'-P energy: -21.852
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -464.729504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.729504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.491393 (E_RNA)
where:
Base-Base interactions energy: -347.495
where: short stacking energy: -129.996
Base-Backbone interact. energy: 1.290
local terms energy: -120.635281
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -10.570
tors. eta vs tors. theta energy: -34.616
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -505.575290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.575290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.980689 (E_RNA)
where:
Base-Base interactions energy: -369.353
where: short stacking energy: -142.072
Base-Backbone interact. energy: -0.017
local terms energy: -136.610402
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -15.186
tors. eta vs tors. theta energy: -48.451
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: 10, replica: 5
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -487.612908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.612908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.947368 (E_RNA)
where:
Base-Base interactions energy: -355.134
where: short stacking energy: -141.934
Base-Backbone interact. energy: -0.082
local terms energy: -132.732149
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -25.758
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -43.433
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: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -564.552000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.552000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.819659 (E_RNA)
where:
Base-Base interactions energy: -401.231
where: short stacking energy: -156.177
Base-Backbone interact. energy: -0.000
local terms energy: -163.941393
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -29.512
tors. eta vs tors. theta energy: -47.110
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -546.090223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.090223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.194534 (E_RNA)
where:
Base-Base interactions energy: -386.125
where: short stacking energy: -151.880
Base-Backbone interact. energy: -0.126
local terms energy: -159.943976
where:
bonds (distance) C4'-P energy: -31.361
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -48.757
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: 372
Temperature: 1.000000
Total energy: -557.188279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.188279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.465581 (E_RNA)
where:
Base-Base interactions energy: -393.187
where: short stacking energy: -162.571
Base-Backbone interact. energy: -0.079
local terms energy: -164.199322
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -542.409611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.750251 (E_RNA)
where:
Base-Base interactions energy: -393.264
where: short stacking energy: -155.513
Base-Backbone interact. energy: -0.001
local terms energy: -149.485119
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -26.861
tors. eta vs tors. theta energy: -49.458
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: 5, replica: 2
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -523.253214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.253214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.396218 (E_RNA)
where:
Base-Base interactions energy: -378.867
where: short stacking energy: -148.542
Base-Backbone interact. energy: -0.003
local terms energy: -145.413058
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -526.449006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.449006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.660080 (E_RNA)
where:
Base-Base interactions energy: -380.283
where: short stacking energy: -150.241
Base-Backbone interact. energy: 0.403
local terms energy: -146.779556
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -43.744
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: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -512.444643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.822940 (E_RNA)
where:
Base-Base interactions energy: -381.850
where: short stacking energy: -147.488
Base-Backbone interact. energy: -0.002
local terms energy: -130.970828
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -451.096421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.096421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.272193 (E_RNA)
where:
Base-Base interactions energy: -326.485
where: short stacking energy: -115.254
Base-Backbone interact. energy: 3.023
local terms energy: -130.959434
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -26.074
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -33.956
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -500.822464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.822464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.383222 (E_RNA)
where:
Base-Base interactions energy: -352.265
where: short stacking energy: -137.033
Base-Backbone interact. energy: -0.060
local terms energy: -149.057724
where:
bonds (distance) C4'-P energy: -19.097
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -50.064
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: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -485.808203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.808203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.334636 (E_RNA)
where:
Base-Base interactions energy: -356.929
where: short stacking energy: -136.118
Base-Backbone interact. energy: -0.041
local terms energy: -129.364579
where:
bonds (distance) C4'-P energy: -12.920
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -38.793
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: 1, replica: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -561.512084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.512084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.764629 (E_RNA)
where:
Base-Base interactions energy: -403.369
where: short stacking energy: -157.322
Base-Backbone interact. energy: -0.537
local terms energy: -157.858938
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -27.362
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -50.099
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -559.082429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.082429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.392310 (E_RNA)
where:
Base-Base interactions energy: -402.064
where: short stacking energy: -161.438
Base-Backbone interact. energy: -0.000
local terms energy: -157.327671
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -49.162
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: 9
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -543.526478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.526478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.758311 (E_RNA)
where:
Base-Base interactions energy: -380.931
where: short stacking energy: -149.334
Base-Backbone interact. energy: -0.002
local terms energy: -162.824950
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -49.421
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -531.923394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.923394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.243073 (E_RNA)
where:
Base-Base interactions energy: -377.022
where: short stacking energy: -150.496
Base-Backbone interact. energy: -0.078
local terms energy: -155.142892
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -31.996
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -45.949
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -528.383448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.383448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.667817 (E_RNA)
where:
Base-Base interactions energy: -380.092
where: short stacking energy: -145.947
Base-Backbone interact. energy: -0.123
local terms energy: -148.508334
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -531.593871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.593871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.673189 (E_RNA)
where:
Base-Base interactions energy: -379.868
where: short stacking energy: -151.416
Base-Backbone interact. energy: -0.013
local terms energy: -152.898615
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -507.231613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.231613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.405613 (E_RNA)
where:
Base-Base interactions energy: -369.278
where: short stacking energy: -141.421
Base-Backbone interact. energy: -0.022
local terms energy: -139.215172
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -45.191
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -513.510763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.510763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.890190 (E_RNA)
where:
Base-Base interactions energy: -380.122
where: short stacking energy: -143.787
Base-Backbone interact. energy: -0.011
local terms energy: -133.757465
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -462.449666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.449666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.008799 (E_RNA)
where:
Base-Base interactions energy: -334.134
where: short stacking energy: -123.542
Base-Backbone interact. energy: 0.979
local terms energy: -129.853712
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -36.570
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -510.146356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.850041 (E_RNA)
where:
Base-Base interactions energy: -365.343
where: short stacking energy: -141.214
Base-Backbone interact. energy: -0.034
local terms energy: -145.473089
where:
bonds (distance) C4'-P energy: -17.098
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -48.700
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -570.754265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.754265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.843344 (E_RNA)
where:
Base-Base interactions energy: -406.284
where: short stacking energy: -164.863
Base-Backbone interact. energy: -0.043
local terms energy: -165.540531
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -25.663
tors. eta vs tors. theta energy: -51.132
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -551.792230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.792230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.880485 (E_RNA)
where:
Base-Base interactions energy: -393.982
where: short stacking energy: -152.294
Base-Backbone interact. energy: -0.007
local terms energy: -157.892145
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -46.912
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: 8
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -543.075340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.075340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.386354 (E_RNA)
where:
Base-Base interactions energy: -386.030
where: short stacking energy: -147.698
Base-Backbone interact. energy: -0.173
local terms energy: -157.182602
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -44.758
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: 9
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -534.472178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.977734 (E_RNA)
where:
Base-Base interactions energy: -384.883
where: short stacking energy: -151.467
Base-Backbone interact. energy: 1.118
local terms energy: -151.212833
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -536.997861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.997861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.691305 (E_RNA)
where:
Base-Base interactions energy: -387.030
where: short stacking energy: -151.545
Base-Backbone interact. energy: -0.010
local terms energy: -150.650822
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -46.127
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -533.662953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.662953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.114034 (E_RNA)
where:
Base-Base interactions energy: -384.667
where: short stacking energy: -158.184
Base-Backbone interact. energy: -0.002
local terms energy: -149.445801
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -22.267
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -47.744
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: 3
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -522.750819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.750819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.867748 (E_RNA)
where:
Base-Base interactions energy: -380.885
where: short stacking energy: -144.818
Base-Backbone interact. energy: -0.117
local terms energy: -141.866595
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -24.042
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -49.340
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -511.319400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.319400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.309981 (E_RNA)
where:
Base-Base interactions energy: -368.732
where: short stacking energy: -142.860
Base-Backbone interact. energy: -0.044
local terms energy: -143.800919
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -43.403
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -509.918444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.249713 (E_RNA)
where:
Base-Base interactions energy: -361.113
where: short stacking energy: -138.414
Base-Backbone interact. energy: -0.081
local terms energy: -150.055664
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -44.882
Dist. restrs. and SS energy: 1.331 (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: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -423.781412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.781412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.443575 (E_RNA)
where:
Base-Base interactions energy: -310.056
where: short stacking energy: -118.508
Base-Backbone interact. energy: -0.070
local terms energy: -115.317417
where:
bonds (distance) C4'-P energy: -14.150
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -40.915
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: 1, replica: 6
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -567.665426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.665426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.746405 (E_RNA)
where:
Base-Base interactions energy: -405.564
where: short stacking energy: -161.889
Base-Backbone interact. energy: -0.002
local terms energy: -162.180577
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -22.713
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -28.122
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -554.635844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.635844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.748860 (E_RNA)
where:
Base-Base interactions energy: -393.714
where: short stacking energy: -153.901
Base-Backbone interact. energy: -0.001
local terms energy: -161.033709
where:
bonds (distance) C4'-P energy: -32.974
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -26.055
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -49.466
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: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -550.332919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.332919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.519466 (E_RNA)
where:
Base-Base interactions energy: -396.469
where: short stacking energy: -153.049
Base-Backbone interact. energy: -0.245
local terms energy: -153.805124
where:
bonds (distance) C4'-P energy: -21.804
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -541.033310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.033310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.160797 (E_RNA)
where:
Base-Base interactions energy: -384.574
where: short stacking energy: -148.057
Base-Backbone interact. energy: -0.004
local terms energy: -157.417427
where:
bonds (distance) C4'-P energy: -24.339
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -527.810878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.810878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.377157 (E_RNA)
where:
Base-Base interactions energy: -375.992
where: short stacking energy: -144.310
Base-Backbone interact. energy: -0.004
local terms energy: -152.381302
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -44.668
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: 3
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -525.130589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.130589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.412619 (E_RNA)
where:
Base-Base interactions energy: -383.170
where: short stacking energy: -150.913
Base-Backbone interact. energy: -0.032
local terms energy: -142.210804
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -519.190160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.190160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.540608 (E_RNA)
where:
Base-Base interactions energy: -373.373
where: short stacking energy: -150.647
Base-Backbone interact. energy: 0.406
local terms energy: -146.573471
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -48.056
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -522.833304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.833304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.901867 (E_RNA)
where:
Base-Base interactions energy: -388.263
where: short stacking energy: -142.609
Base-Backbone interact. energy: -0.019
local terms energy: -135.292726
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -499.800187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.800187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.766393 (E_RNA)
where:
Base-Base interactions energy: -364.868
where: short stacking energy: -142.068
Base-Backbone interact. energy: -0.124
local terms energy: -135.986613
where:
bonds (distance) C4'-P energy: -13.329
bonds (distance) P-C4' energy: -35.074
flat angles C4'-P-C4' energy: -26.214
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -40.473
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -479.270913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.270913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.967915 (E_RNA)
where:
Base-Base interactions energy: -352.279
where: short stacking energy: -131.224
Base-Backbone interact. energy: -0.046
local terms energy: -127.642153
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -24.075
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -13.393
tors. eta vs tors. theta energy: -41.758
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -564.171222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.171222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.182794 (E_RNA)
where:
Base-Base interactions energy: -397.859
where: short stacking energy: -154.717
Base-Backbone interact. energy: -0.002
local terms energy: -166.321788
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -559.697950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.930717 (E_RNA)
where:
Base-Base interactions energy: -392.545
where: short stacking energy: -150.947
Base-Backbone interact. energy: -0.000
local terms energy: -167.534048
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -49.191
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -545.954009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.072646 (E_RNA)
where:
Base-Base interactions energy: -389.330
where: short stacking energy: -153.932
Base-Backbone interact. energy: -0.325
local terms energy: -156.417529
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -47.773
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: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -538.023773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.023773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.245170 (E_RNA)
where:
Base-Base interactions energy: -385.435
where: short stacking energy: -149.282
Base-Backbone interact. energy: -0.002
local terms energy: -152.808471
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -44.586
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: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -535.143244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.143244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.451673 (E_RNA)
where:
Base-Base interactions energy: -394.813
where: short stacking energy: -161.745
Base-Backbone interact. energy: -0.002
local terms energy: -141.252361
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -22.130
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -530.909689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.909689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.330550 (E_RNA)
where:
Base-Base interactions energy: -386.759
where: short stacking energy: -154.879
Base-Backbone interact. energy: -0.001
local terms energy: -144.570108
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -46.128
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: 376
Temperature: 1.200000
Total energy: -509.649761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.649761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.876984 (E_RNA)
where:
Base-Base interactions energy: -365.614
where: short stacking energy: -137.686
Base-Backbone interact. energy: -0.032
local terms energy: -144.230673
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -38.837
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -516.755650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.755650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.880686 (E_RNA)
where:
Base-Base interactions energy: -380.316
where: short stacking energy: -146.559
Base-Backbone interact. energy: -0.005
local terms energy: -136.559880
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -23.477
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -44.074
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: 9, replica: 7
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -486.232500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.232500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.323330 (E_RNA)
where:
Base-Base interactions energy: -345.901
where: short stacking energy: -134.197
Base-Backbone interact. energy: -0.032
local terms energy: -141.566369
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -490.385780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.921031 (E_RNA)
where:
Base-Base interactions energy: -349.332
where: short stacking energy: -139.565
Base-Backbone interact. energy: -0.015
local terms energy: -142.869937
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -23.108
flat angles C4'-P-C4' energy: -30.602
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -43.085
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -556.972141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.446621 (E_RNA)
where:
Base-Base interactions energy: -403.490
where: short stacking energy: -158.579
Base-Backbone interact. energy: -0.002
local terms energy: -153.954817
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -26.202
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -48.538
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: 377
Temperature: 0.950000
Total energy: -554.290015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.290015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.471225 (E_RNA)
where:
Base-Base interactions energy: -390.075
where: short stacking energy: -151.475
Base-Backbone interact. energy: -0.004
local terms energy: -164.392092
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -49.856
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -555.105467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.105467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.284779 (E_RNA)
where:
Base-Base interactions energy: -400.620
where: short stacking energy: -156.918
Base-Backbone interact. energy: -0.003
local terms energy: -154.662699
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -22.823
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -50.786
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -538.991329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.106364 (E_RNA)
where:
Base-Base interactions energy: -380.642
where: short stacking energy: -147.776
Base-Backbone interact. energy: -0.166
local terms energy: -158.298353
where:
bonds (distance) C4'-P energy: -32.000
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -533.251056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.323499 (E_RNA)
where:
Base-Base interactions energy: -380.347
where: short stacking energy: -147.148
Base-Backbone interact. energy: -0.006
local terms energy: -152.970990
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -45.511
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -524.243722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.243722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.564563 (E_RNA)
where:
Base-Base interactions energy: -381.027
where: short stacking energy: -145.726
Base-Backbone interact. energy: -0.012
local terms energy: -143.526205
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -43.529
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -514.497749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.497749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.972588 (E_RNA)
where:
Base-Base interactions energy: -377.218
where: short stacking energy: -145.551
Base-Backbone interact. energy: 0.016
local terms energy: -139.109080
where:
bonds (distance) C4'-P energy: -14.696
bonds (distance) P-C4' energy: -22.633
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -515.567678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.567678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.726497 (E_RNA)
where:
Base-Base interactions energy: -370.920
where: short stacking energy: -144.586
Base-Backbone interact. energy: -0.007
local terms energy: -144.799415
where:
bonds (distance) C4'-P energy: -30.561
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -498.032176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.032176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.510435 (E_RNA)
where:
Base-Base interactions energy: -367.413
where: short stacking energy: -143.301
Base-Backbone interact. energy: -0.255
local terms energy: -131.282290
where:
bonds (distance) C4'-P energy: -12.963
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -41.908
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -482.697434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.697434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.158444 (E_RNA)
where:
Base-Base interactions energy: -360.033
where: short stacking energy: -132.872
Base-Backbone interact. energy: -0.045
local terms energy: -125.554565
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -26.467
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -567.647894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.647894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.831227 (E_RNA)
where:
Base-Base interactions energy: -400.442
where: short stacking energy: -164.530
Base-Backbone interact. energy: -0.015
local terms energy: -167.373664
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -50.717
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: 1
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -554.949356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.949356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.179476 (E_RNA)
where:
Base-Base interactions energy: -397.799
where: short stacking energy: -164.408
Base-Backbone interact. energy: -0.123
local terms energy: -157.385144
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -48.168
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -549.401919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.401919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.505251 (E_RNA)
where:
Base-Base interactions energy: -390.885
where: short stacking energy: -153.285
Base-Backbone interact. energy: -0.006
local terms energy: -158.614026
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -51.913
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -535.932981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.932981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.597478 (E_RNA)
where:
Base-Base interactions energy: -380.210
where: short stacking energy: -147.613
Base-Backbone interact. energy: -0.018
local terms energy: -159.357632
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -45.916
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -532.659401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.659401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.875503 (E_RNA)
where:
Base-Base interactions energy: -385.555
where: short stacking energy: -147.280
Base-Backbone interact. energy: -0.000
local terms energy: -147.319673
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -20.432
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -44.540
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: 378
Temperature: 1.150000
Total energy: -512.390567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.390567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.906783 (E_RNA)
where:
Base-Base interactions energy: -364.912
where: short stacking energy: -139.065
Base-Backbone interact. energy: -0.051
local terms energy: -147.943529
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -41.721
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: 7, replica: 5
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -510.867493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.169983 (E_RNA)
where:
Base-Base interactions energy: -371.566
where: short stacking energy: -144.884
Base-Backbone interact. energy: -0.081
local terms energy: -139.523090
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -24.953
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -43.529
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: 2
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -501.430879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.430879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.992591 (E_RNA)
where:
Base-Base interactions energy: -370.906
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.026
local terms energy: -131.060650
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -24.145
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: -44.295
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: 9, replica: 10
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -502.915333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.915333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.477650 (E_RNA)
where:
Base-Base interactions energy: -361.678
where: short stacking energy: -145.430
Base-Backbone interact. energy: -0.001
local terms energy: -142.307330
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -44.254
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -493.326701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.326701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.317092 (E_RNA)
where:
Base-Base interactions energy: -357.702
where: short stacking energy: -135.491
Base-Backbone interact. energy: -0.032
local terms energy: -137.224252
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -22.823
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -13.971
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -565.987495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.987495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.092217 (E_RNA)
where:
Base-Base interactions energy: -408.565
where: short stacking energy: -163.908
Base-Backbone interact. energy: -0.000
local terms energy: -157.526455
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -49.663
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -562.965084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.233506 (E_RNA)
where:
Base-Base interactions energy: -393.621
where: short stacking energy: -153.514
Base-Backbone interact. energy: -0.003
local terms energy: -169.609395
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -50.808
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -562.101163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.101163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.450640 (E_RNA)
where:
Base-Base interactions energy: -397.512
where: short stacking energy: -159.425
Base-Backbone interact. energy: -0.001
local terms energy: -164.936980
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -34.994
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -551.692397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.692397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.880924 (E_RNA)
where:
Base-Base interactions energy: -396.457
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.003
local terms energy: -157.057241
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -48.287
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -539.725060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.725060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.252384 (E_RNA)
where:
Base-Base interactions energy: -379.273
where: short stacking energy: -146.831
Base-Backbone interact. energy: -0.001
local terms energy: -160.978246
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -47.785
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: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -513.268998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.424532 (E_RNA)
where:
Base-Base interactions energy: -369.329
where: short stacking energy: -143.473
Base-Backbone interact. energy: -0.651
local terms energy: -143.444801
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -41.578
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: 7, replica: 5
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -500.983263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.983263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.250251 (E_RNA)
where:
Base-Base interactions energy: -366.604
where: short stacking energy: -144.856
Base-Backbone interact. energy: -0.623
local terms energy: -135.023288
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -43.656
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: 8, replica: 10
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -502.357304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.357304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.443914 (E_RNA)
where:
Base-Base interactions energy: -362.309
where: short stacking energy: -145.003
Base-Backbone interact. energy: -0.505
local terms energy: -141.981566
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -43.784
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -494.769643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.769643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.223899 (E_RNA)
where:
Base-Base interactions energy: -348.773
where: short stacking energy: -131.611
Base-Backbone interact. energy: -0.003
local terms energy: -146.447182
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -42.897
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: 10, replica: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -476.216988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.216988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.627294 (E_RNA)
where:
Base-Base interactions energy: -349.451
where: short stacking energy: -128.707
Base-Backbone interact. energy: -0.579
local terms energy: -127.029428
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -20.091
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -37.410
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -564.507487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.507487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.084532 (E_RNA)
where:
Base-Base interactions energy: -400.823
where: short stacking energy: -160.484
Base-Backbone interact. energy: -0.010
local terms energy: -164.251295
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -46.811
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: 2, replica: 6
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -557.356438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.546711 (E_RNA)
where:
Base-Base interactions energy: -399.545
where: short stacking energy: -161.701
Base-Backbone interact. energy: -0.003
local terms energy: -157.998576
where:
bonds (distance) C4'-P energy: -31.133
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -50.071
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -550.557088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.557088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.632008 (E_RNA)
where:
Base-Base interactions energy: -398.433
where: short stacking energy: -155.579
Base-Backbone interact. energy: -0.002
local terms energy: -152.197301
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -45.477
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: 3
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -548.985124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.985124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.452035 (E_RNA)
where:
Base-Base interactions energy: -389.847
where: short stacking energy: -158.561
Base-Backbone interact. energy: -0.000
local terms energy: -160.488058
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -50.514
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -528.596557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.596557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.167473 (E_RNA)
where:
Base-Base interactions energy: -389.442
where: short stacking energy: -152.328
Base-Backbone interact. energy: -0.006
local terms energy: -139.719417
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -532.153730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.153730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.438297 (E_RNA)
where:
Base-Base interactions energy: -388.724
where: short stacking energy: -160.526
Base-Backbone interact. energy: -0.043
local terms energy: -143.671030
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -50.753
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -504.169207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.169207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.294277 (E_RNA)
where:
Base-Base interactions energy: -366.430
where: short stacking energy: -141.070
Base-Backbone interact. energy: -0.014
local terms energy: -142.238384
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -21.385
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -46.512
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -500.654998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.654998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.145143 (E_RNA)
where:
Base-Base interactions energy: -374.658
where: short stacking energy: -148.114
Base-Backbone interact. energy: -0.287
local terms energy: -126.200352
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -23.197
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -40.613
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -505.200240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.200240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.470114 (E_RNA)
where:
Base-Base interactions energy: -365.479
where: short stacking energy: -143.905
Base-Backbone interact. energy: -0.020
local terms energy: -139.971233
where:
bonds (distance) C4'-P energy: -16.145
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -45.772
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: 10, replica: 7
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -500.706881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.706881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.483282 (E_RNA)
where:
Base-Base interactions energy: -359.135
where: short stacking energy: -138.132
Base-Backbone interact. energy: -0.379
local terms energy: -142.328372
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -44.721
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -556.239816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.620315 (E_RNA)
where:
Base-Base interactions energy: -395.804
where: short stacking energy: -156.194
Base-Backbone interact. energy: -0.010
local terms energy: -161.184047
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -565.837475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.068659 (E_RNA)
where:
Base-Base interactions energy: -406.486
where: short stacking energy: -162.289
Base-Backbone interact. energy: -0.001
local terms energy: -159.582143
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -26.293
tors. eta vs tors. theta energy: -49.865
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -550.648495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.648495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.052568 (E_RNA)
where:
Base-Base interactions energy: -388.895
where: short stacking energy: -157.938
Base-Backbone interact. energy: -0.057
local terms energy: -162.139716
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -535.265575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.265575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.506019 (E_RNA)
where:
Base-Base interactions energy: -386.321
where: short stacking energy: -158.581
Base-Backbone interact. energy: -0.014
local terms energy: -149.171278
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -23.484
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -45.387
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: 3
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -539.846218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.846218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.056713 (E_RNA)
where:
Base-Base interactions energy: -387.093
where: short stacking energy: -154.598
Base-Backbone interact. energy: -0.054
local terms energy: -153.316074
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -48.553
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -516.286775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.286775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.873075 (E_RNA)
where:
Base-Base interactions energy: -376.220
where: short stacking energy: -145.170
Base-Backbone interact. energy: -0.174
local terms energy: -140.478198
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -43.410
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: 9
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -521.036915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.036915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.216287 (E_RNA)
where:
Base-Base interactions energy: -377.835
where: short stacking energy: -147.610
Base-Backbone interact. energy: -0.011
local terms energy: -143.419797
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -23.953
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -494.643063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.643063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.143956 (E_RNA)
where:
Base-Base interactions energy: -355.598
where: short stacking energy: -139.022
Base-Backbone interact. energy: -0.030
local terms energy: -139.516192
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -486.670042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.670042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.752222 (E_RNA)
where:
Base-Base interactions energy: -359.266
where: short stacking energy: -141.598
Base-Backbone interact. energy: -0.079
local terms energy: -127.796055
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -15.836
tors. eta vs tors. theta energy: -43.417
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -477.819724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.819724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.563520 (E_RNA)
where:
Base-Base interactions energy: -351.887
where: short stacking energy: -129.214
Base-Backbone interact. energy: -0.226
local terms energy: -126.571207
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -21.342
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -41.015
Dist. restrs. and SS energy: 0.744 (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: 382
Temperature: 0.900000
Total energy: -562.381166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.381166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.602497 (E_RNA)
where:
Base-Base interactions energy: -401.246
where: short stacking energy: -161.311
Base-Backbone interact. energy: -0.031
local terms energy: -161.727269
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -542.377229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.377229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.479138 (E_RNA)
where:
Base-Base interactions energy: -387.912
where: short stacking energy: -146.070
Base-Backbone interact. energy: -0.016
local terms energy: -154.551183
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -544.879421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.879421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.064171 (E_RNA)
where:
Base-Base interactions energy: -393.907
where: short stacking energy: -154.691
Base-Backbone interact. energy: -0.049
local terms energy: -151.108859
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -48.455
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: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -546.971136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.971136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.218288 (E_RNA)
where:
Base-Base interactions energy: -381.669
where: short stacking energy: -148.877
Base-Backbone interact. energy: -0.002
local terms energy: -165.809461
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -527.389273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.590867 (E_RNA)
where:
Base-Base interactions energy: -377.082
where: short stacking energy: -148.532
Base-Backbone interact. energy: -0.348
local terms energy: -150.719155
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -27.923
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -534.340283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.340283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.573197 (E_RNA)
where:
Base-Base interactions energy: -381.684
where: short stacking energy: -149.334
Base-Backbone interact. energy: -0.003
local terms energy: -152.886028
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -516.298701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.298701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.597204 (E_RNA)
where:
Base-Base interactions energy: -368.201
where: short stacking energy: -145.341
Base-Backbone interact. energy: 0.209
local terms energy: -148.605028
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -42.359
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: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -530.628132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.311308 (E_RNA)
where:
Base-Base interactions energy: -386.213
where: short stacking energy: -150.815
Base-Backbone interact. energy: -0.037
local terms energy: -145.061001
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -26.579
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -482.012328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.012328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.715534 (E_RNA)
where:
Base-Base interactions energy: -359.689
where: short stacking energy: -139.865
Base-Backbone interact. energy: -0.476
local terms energy: -122.550590
where:
bonds (distance) C4'-P energy: -16.721
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -18.204
tors. eta vs tors. theta energy: -41.382
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -482.640786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.010324 (E_RNA)
where:
Base-Base interactions energy: -359.295
where: short stacking energy: -135.484
Base-Backbone interact. energy: -0.207
local terms energy: -123.710021
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -39.914
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -564.188413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.188413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.230145 (E_RNA)
where:
Base-Base interactions energy: -404.509
where: short stacking energy: -159.476
Base-Backbone interact. energy: -0.022
local terms energy: -159.698449
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -25.275
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -51.089
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: 6
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -570.128319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.128319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.569764 (E_RNA)
where:
Base-Base interactions energy: -407.781
where: short stacking energy: -161.649
Base-Backbone interact. energy: -0.009
local terms energy: -162.779931
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -527.838168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.838168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.149278 (E_RNA)
where:
Base-Base interactions energy: -379.632
where: short stacking energy: -149.717
Base-Backbone interact. energy: -0.011
local terms energy: -148.505849
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -44.682
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: 4
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -540.240079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.240079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.539535 (E_RNA)
where:
Base-Base interactions energy: -383.996
where: short stacking energy: -147.849
Base-Backbone interact. energy: -0.002
local terms energy: -156.690384
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -45.181
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -544.288150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.288150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.029757 (E_RNA)
where:
Base-Base interactions energy: -389.114
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.066
local terms energy: -156.951054
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -525.188018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.188018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.836996 (E_RNA)
where:
Base-Base interactions energy: -373.638
where: short stacking energy: -148.905
Base-Backbone interact. energy: -0.019
local terms energy: -152.180784
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -50.134
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: 3
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -526.696504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.696504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.417460 (E_RNA)
where:
Base-Base interactions energy: -368.869
where: short stacking energy: -151.896
Base-Backbone interact. energy: -0.006
local terms energy: -158.542503
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -48.526
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -499.514167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.514167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.860482 (E_RNA)
where:
Base-Base interactions energy: -362.903
where: short stacking energy: -141.806
Base-Backbone interact. energy: -0.008
local terms energy: -136.948976
where:
bonds (distance) C4'-P energy: -22.363
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -42.629
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: 9, replica: 9
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -496.826257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.826257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.589190 (E_RNA)
where:
Base-Base interactions energy: -363.881
where: short stacking energy: -145.328
Base-Backbone interact. energy: -0.469
local terms energy: -133.238747
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -22.928
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -41.680
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: 5
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -473.528821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.528821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.002260 (E_RNA)
where:
Base-Base interactions energy: -355.076
where: short stacking energy: -136.861
Base-Backbone interact. energy: -0.067
local terms energy: -118.859305
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -13.136
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -564.985890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.169223 (E_RNA)
where:
Base-Base interactions energy: -400.032
where: short stacking energy: -160.483
Base-Backbone interact. energy: -0.001
local terms energy: -165.136352
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -36.263
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -49.674
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: 1
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -552.515566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.515566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.684239 (E_RNA)
where:
Base-Base interactions energy: -390.391
where: short stacking energy: -152.313
Base-Backbone interact. energy: -0.002
local terms energy: -162.290851
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -556.532134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.532134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.837634 (E_RNA)
where:
Base-Base interactions energy: -401.252
where: short stacking energy: -158.420
Base-Backbone interact. energy: -0.003
local terms energy: -155.582211
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -544.612129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.725615 (E_RNA)
where:
Base-Base interactions energy: -389.380
where: short stacking energy: -152.500
Base-Backbone interact. energy: -0.239
local terms energy: -155.490553
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -46.009
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -537.184172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.184172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.694952 (E_RNA)
where:
Base-Base interactions energy: -385.005
where: short stacking energy: -155.260
Base-Backbone interact. energy: 0.132
local terms energy: -152.822261
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -31.421
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -515.528858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.528858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.903627 (E_RNA)
where:
Base-Base interactions energy: -384.684
where: short stacking energy: -150.489
Base-Backbone interact. energy: -0.039
local terms energy: -131.180377
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -21.844
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -44.230
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -505.025167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.025167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.408361 (E_RNA)
where:
Base-Base interactions energy: -366.363
where: short stacking energy: -139.687
Base-Backbone interact. energy: -0.067
local terms energy: -138.978953
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -25.721
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -44.078
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: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -511.005714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.005714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.414555 (E_RNA)
where:
Base-Base interactions energy: -369.247
where: short stacking energy: -143.051
Base-Backbone interact. energy: -0.006
local terms energy: -142.162039
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -50.555
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -486.115425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.115425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.585361 (E_RNA)
where:
Base-Base interactions energy: -362.093
where: short stacking energy: -134.039
Base-Backbone interact. energy: 0.211
local terms energy: -124.703233
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -39.673
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -480.517185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.517185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.012935 (E_RNA)
where:
Base-Base interactions energy: -358.636
where: short stacking energy: -133.781
Base-Backbone interact. energy: 0.844
local terms energy: -123.220446
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -41.943
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -563.397764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.397764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.450763 (E_RNA)
where:
Base-Base interactions energy: -399.880
where: short stacking energy: -157.180
Base-Backbone interact. energy: -0.001
local terms energy: -163.569894
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -27.184
tors. eta vs tors. theta energy: -48.512
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: 8
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -548.645168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.750935 (E_RNA)
where:
Base-Base interactions energy: -392.410
where: short stacking energy: -154.562
Base-Backbone interact. energy: -0.030
local terms energy: -156.310977
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -543.952162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.952162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.204998 (E_RNA)
where:
Base-Base interactions energy: -385.415
where: short stacking energy: -151.498
Base-Backbone interact. energy: -0.007
local terms energy: -160.352039
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -47.012
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -544.580313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.824718 (E_RNA)
where:
Base-Base interactions energy: -393.082
where: short stacking energy: -152.223
Base-Backbone interact. energy: -0.001
local terms energy: -151.741318
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -48.394
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -524.834518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.834518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.333682 (E_RNA)
where:
Base-Base interactions energy: -373.809
where: short stacking energy: -145.793
Base-Backbone interact. energy: -0.006
local terms energy: -151.944751
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -44.772
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -501.789175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.789175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.187653 (E_RNA)
where:
Base-Base interactions energy: -357.196
where: short stacking energy: -132.011
Base-Backbone interact. energy: -0.106
local terms energy: -144.885799
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -42.849
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -510.509666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.509666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.897064 (E_RNA)
where:
Base-Base interactions energy: -369.903
where: short stacking energy: -143.983
Base-Backbone interact. energy: -0.019
local terms energy: -140.975248
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -44.979
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -501.801855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.801855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.176540 (E_RNA)
where:
Base-Base interactions energy: -374.545
where: short stacking energy: -143.777
Base-Backbone interact. energy: -0.007
local terms energy: -128.708436
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -43.783
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -497.572655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.572655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.651195 (E_RNA)
where:
Base-Base interactions energy: -362.831
where: short stacking energy: -138.396
Base-Backbone interact. energy: -0.013
local terms energy: -134.807590
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -25.175
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -43.550
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: 10, replica: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -479.879633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.879633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.347097 (E_RNA)
where:
Base-Base interactions energy: -355.615
where: short stacking energy: -135.615
Base-Backbone interact. energy: -0.413
local terms energy: -124.318598
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -16.742
flat angles C4'-P-C4' energy: -25.120
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -42.700
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: 6
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -564.871597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.200737 (E_RNA)
where:
Base-Base interactions energy: -400.701
where: short stacking energy: -162.646
Base-Backbone interact. energy: -0.001
local terms energy: -164.498880
where:
bonds (distance) C4'-P energy: -30.266
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -51.091
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: 8
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -558.835255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.835255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.411960 (E_RNA)
where:
Base-Base interactions energy: -403.269
where: short stacking energy: -162.466
Base-Backbone interact. energy: -0.293
local terms energy: -156.231302
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -51.495
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -554.764207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.764207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.977063 (E_RNA)
where:
Base-Base interactions energy: -401.059
where: short stacking energy: -160.495
Base-Backbone interact. energy: 0.620
local terms energy: -154.538358
where:
bonds (distance) C4'-P energy: -23.187
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -49.803
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -538.321586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.321586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.544665 (E_RNA)
where:
Base-Base interactions energy: -378.448
where: short stacking energy: -146.484
Base-Backbone interact. energy: -0.082
local terms energy: -160.103061
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -27.897
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -533.597871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.785120 (E_RNA)
where:
Base-Base interactions energy: -384.985
where: short stacking energy: -149.307
Base-Backbone interact. energy: -0.049
local terms energy: -148.751573
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -507.988472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.988472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.601937 (E_RNA)
where:
Base-Base interactions energy: -362.743
where: short stacking energy: -139.088
Base-Backbone interact. energy: -0.424
local terms energy: -145.523955
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -31.273
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -40.211
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -511.213635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.213635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.541231 (E_RNA)
where:
Base-Base interactions energy: -376.170
where: short stacking energy: -145.616
Base-Backbone interact. energy: -0.207
local terms energy: -135.164735
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -20.599
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -47.046
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: 10
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -506.841659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.841659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.384787 (E_RNA)
where:
Base-Base interactions energy: -369.353
where: short stacking energy: -136.569
Base-Backbone interact. energy: -0.011
local terms energy: -138.020609
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -27.393
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -499.957668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.957668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.898450 (E_RNA)
where:
Base-Base interactions energy: -358.560
where: short stacking energy: -134.993
Base-Backbone interact. energy: -0.035
local terms energy: -142.303535
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -41.135
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -479.161059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.783105 (E_RNA)
where:
Base-Base interactions energy: -357.346
where: short stacking energy: -135.381
Base-Backbone interact. energy: -0.143
local terms energy: -122.293775
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -12.990
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -43.784
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -568.806136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.081092 (E_RNA)
where:
Base-Base interactions energy: -403.619
where: short stacking energy: -160.259
Base-Backbone interact. energy: -0.710
local terms energy: -164.752218
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -49.153
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: 8
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -554.653804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.068916 (E_RNA)
where:
Base-Base interactions energy: -392.437
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.050
local terms energy: -162.581774
where:
bonds (distance) C4'-P energy: -28.982
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -49.648
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: 3, replica: 4
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -552.390937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.390937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.716206 (E_RNA)
where:
Base-Base interactions energy: -392.342
where: short stacking energy: -154.171
Base-Backbone interact. energy: -0.036
local terms energy: -160.337676
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -47.185
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -541.316402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.316402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.611980 (E_RNA)
where:
Base-Base interactions energy: -387.237
where: short stacking energy: -151.232
Base-Backbone interact. energy: -0.000
local terms energy: -154.374291
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -46.707
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: 1
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -529.712543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.712543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.050868 (E_RNA)
where:
Base-Base interactions energy: -378.051
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.002
local terms energy: -151.997712
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -45.732
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: 5
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -527.967854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.185087 (E_RNA)
where:
Base-Base interactions energy: -371.218
where: short stacking energy: -146.627
Base-Backbone interact. energy: -0.006
local terms energy: -156.960639
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -48.215
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: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -504.821573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.821573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.018383 (E_RNA)
where:
Base-Base interactions energy: -383.646
where: short stacking energy: -145.568
Base-Backbone interact. energy: -0.074
local terms energy: -121.298258
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -10.849
flat angles C4'-P-C4' energy: -23.081
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -42.057
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -501.153554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.153554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.386729 (E_RNA)
where:
Base-Base interactions energy: -357.401
where: short stacking energy: -134.923
Base-Backbone interact. energy: 0.424
local terms energy: -144.409962
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -487.435621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.435621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.683919 (E_RNA)
where:
Base-Base interactions energy: -355.470
where: short stacking energy: -137.983
Base-Backbone interact. energy: 0.096
local terms energy: -133.310114
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -22.760
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -46.438
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -491.992596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.992596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.820188 (E_RNA)
where:
Base-Base interactions energy: -353.430
where: short stacking energy: -137.683
Base-Backbone interact. energy: -0.126
local terms energy: -139.264506
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -39.598
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: 1, replica: 8
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -564.663179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.663179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.912501 (E_RNA)
where:
Base-Base interactions energy: -395.434
where: short stacking energy: -155.453
Base-Backbone interact. energy: -0.000
local terms energy: -169.950858
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -27.573
tors. eta vs tors. theta energy: -49.137
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -561.706572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.706572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.849153 (E_RNA)
where:
Base-Base interactions energy: -400.864
where: short stacking energy: -159.427
Base-Backbone interact. energy: -0.123
local terms energy: -160.863102
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -547.536725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.536725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.710445 (E_RNA)
where:
Base-Base interactions energy: -388.204
where: short stacking energy: -152.825
Base-Backbone interact. energy: -0.005
local terms energy: -161.319429
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -34.460
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -47.449
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -532.536856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.536856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.104367 (E_RNA)
where:
Base-Base interactions energy: -377.668
where: short stacking energy: -148.157
Base-Backbone interact. energy: -0.001
local terms energy: -155.435358
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -25.426
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -526.300463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.300463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.509843 (E_RNA)
where:
Base-Base interactions energy: -376.458
where: short stacking energy: -147.657
Base-Backbone interact. energy: -0.014
local terms energy: -151.217304
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -517.174463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.174463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.314497 (E_RNA)
where:
Base-Base interactions energy: -373.893
where: short stacking energy: -147.736
Base-Backbone interact. energy: -0.021
local terms energy: -143.400484
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -20.615
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -44.951
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -527.913171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.913171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.591653 (E_RNA)
where:
Base-Base interactions energy: -373.566
where: short stacking energy: -150.483
Base-Backbone interact. energy: -0.436
local terms energy: -154.589891
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -48.074
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: 8, replica: 7
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -512.080241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.080241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.533111 (E_RNA)
where:
Base-Base interactions energy: -369.759
where: short stacking energy: -142.311
Base-Backbone interact. energy: -0.037
local terms energy: -142.868048
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -44.079
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -500.587276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.025539 (E_RNA)
where:
Base-Base interactions energy: -367.143
where: short stacking energy: -142.658
Base-Backbone interact. energy: -0.236
local terms energy: -133.647403
where:
bonds (distance) C4'-P energy: -16.058
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -26.908
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -489.702143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.702143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.311745 (E_RNA)
where:
Base-Base interactions energy: -351.602
where: short stacking energy: -135.549
Base-Backbone interact. energy: -0.097
local terms energy: -139.442331
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -20.550
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -44.069
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -571.663778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.663778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.051200 (E_RNA)
where:
Base-Base interactions energy: -404.249
where: short stacking energy: -164.170
Base-Backbone interact. energy: -0.062
local terms energy: -167.739379
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -31.877
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -26.092
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -559.687479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.687479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.792413 (E_RNA)
where:
Base-Base interactions energy: -399.499
where: short stacking energy: -161.833
Base-Backbone interact. energy: -0.046
local terms energy: -160.247238
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -48.341
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -546.641442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.641442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.356330 (E_RNA)
where:
Base-Base interactions energy: -392.332
where: short stacking energy: -148.843
Base-Backbone interact. energy: -0.240
local terms energy: -154.784713
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -47.802
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -552.474623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.474623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.519395 (E_RNA)
where:
Base-Base interactions energy: -400.107
where: short stacking energy: -158.832
Base-Backbone interact. energy: -0.009
local terms energy: -152.402943
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -48.964
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: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -531.730573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.730573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.193034 (E_RNA)
where:
Base-Base interactions energy: -381.170
where: short stacking energy: -149.176
Base-Backbone interact. energy: -0.348
local terms energy: -150.674581
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -46.687
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: 10
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -530.902369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.902369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.078917 (E_RNA)
where:
Base-Base interactions energy: -384.080
where: short stacking energy: -149.859
Base-Backbone interact. energy: -0.001
local terms energy: -146.997982
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -25.335
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -45.180
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -517.950085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.950085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.336117 (E_RNA)
where:
Base-Base interactions energy: -371.374
where: short stacking energy: -155.782
Base-Backbone interact. energy: -0.029
local terms energy: -146.933673
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -523.280718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.280718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.616295 (E_RNA)
where:
Base-Base interactions energy: -373.906
where: short stacking energy: -145.160
Base-Backbone interact. energy: -0.477
local terms energy: -149.233464
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -43.882
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -483.084475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.471025 (E_RNA)
where:
Base-Base interactions energy: -349.677
where: short stacking energy: -141.400
Base-Backbone interact. energy: -0.002
local terms energy: -134.499540
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -13.373
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -485.710014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.710014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.996983 (E_RNA)
where:
Base-Base interactions energy: -362.605
where: short stacking energy: -137.919
Base-Backbone interact. energy: -0.005
local terms energy: -123.386612
where:
bonds (distance) C4'-P energy: -16.643
bonds (distance) P-C4' energy: -11.552
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -42.078
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: 1, replica: 6
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -561.447296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.567714 (E_RNA)
where:
Base-Base interactions energy: -396.944
where: short stacking energy: -157.129
Base-Backbone interact. energy: -0.002
local terms energy: -165.105827
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -563.308892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.308892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.824317 (E_RNA)
where:
Base-Base interactions energy: -404.692
where: short stacking energy: -166.814
Base-Backbone interact. energy: -0.001
local terms energy: -160.537749
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -546.033759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.033759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.353975 (E_RNA)
where:
Base-Base interactions energy: -394.691
where: short stacking energy: -153.166
Base-Backbone interact. energy: -0.084
local terms energy: -151.579304
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -47.702
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -545.634496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.634496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.800548 (E_RNA)
where:
Base-Base interactions energy: -391.023
where: short stacking energy: -152.319
Base-Backbone interact. energy: -0.002
local terms energy: -154.775820
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -45.652
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: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -543.945043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.945043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.440434 (E_RNA)
where:
Base-Base interactions energy: -393.674
where: short stacking energy: -156.070
Base-Backbone interact. energy: -0.212
local terms energy: -150.554500
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -29.139
tors. eta vs tors. theta energy: -47.542
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: 10
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -529.806233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.806233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.181268 (E_RNA)
where:
Base-Base interactions energy: -381.199
where: short stacking energy: -148.875
Base-Backbone interact. energy: -0.243
local terms energy: -148.739256
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -519.128182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.128182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.336126 (E_RNA)
where:
Base-Base interactions energy: -375.073
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.002
local terms energy: -144.745481
where:
bonds (distance) C4'-P energy: -25.310
bonds (distance) P-C4' energy: -16.132
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -49.474
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -514.288846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.288846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.511491 (E_RNA)
where:
Base-Base interactions energy: -366.234
where: short stacking energy: -140.401
Base-Backbone interact. energy: 0.398
local terms energy: -148.675523
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -489.885325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.885325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.431482 (E_RNA)
where:
Base-Base interactions energy: -356.676
where: short stacking energy: -136.848
Base-Backbone interact. energy: -0.007
local terms energy: -133.748439
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -24.483
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -40.310
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: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -490.549790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.549790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.671863 (E_RNA)
where:
Base-Base interactions energy: -360.375
where: short stacking energy: -134.063
Base-Backbone interact. energy: -0.050
local terms energy: -130.418830
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -18.628
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -39.978
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -566.479871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.479871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.514284 (E_RNA)
where:
Base-Base interactions energy: -399.677
where: short stacking energy: -151.850
Base-Backbone interact. energy: 0.663
local terms energy: -167.499969
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -49.343
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: 5
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -550.832555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.931989 (E_RNA)
where:
Base-Base interactions energy: -393.973
where: short stacking energy: -157.205
Base-Backbone interact. energy: -0.001
local terms energy: -156.958024
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -48.257
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: 8
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -553.546432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.546432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.713007 (E_RNA)
where:
Base-Base interactions energy: -398.957
where: short stacking energy: -158.249
Base-Backbone interact. energy: -0.325
local terms energy: -154.430672
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -549.543954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.543954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.869932 (E_RNA)
where:
Base-Base interactions energy: -390.199
where: short stacking energy: -154.514
Base-Backbone interact. energy: -0.002
local terms energy: -159.668669
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -34.200
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -50.441
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -536.151594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.151594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.811524 (E_RNA)
where:
Base-Base interactions energy: -379.246
where: short stacking energy: -150.607
Base-Backbone interact. energy: -0.003
local terms energy: -157.610389
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -47.850
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -530.318672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.318672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.559391 (E_RNA)
where:
Base-Base interactions energy: -383.271
where: short stacking energy: -147.999
Base-Backbone interact. energy: -0.001
local terms energy: -147.287823
where:
bonds (distance) C4'-P energy: -19.268
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -33.936
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -46.491
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -516.617519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.617519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.649079 (E_RNA)
where:
Base-Base interactions energy: -377.883
where: short stacking energy: -145.413
Base-Backbone interact. energy: -0.014
local terms energy: -139.189478
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -21.913
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -46.746
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -503.477945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.477945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.996161 (E_RNA)
where:
Base-Base interactions energy: -369.575
where: short stacking energy: -143.084
Base-Backbone interact. energy: -0.292
local terms energy: -134.128569
where:
bonds (distance) C4'-P energy: -19.283
bonds (distance) P-C4' energy: -23.210
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -41.932
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: 1
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -494.201720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.201720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.522129 (E_RNA)
where:
Base-Base interactions energy: -359.515
where: short stacking energy: -138.559
Base-Backbone interact. energy: -0.104
local terms energy: -135.168504
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -26.460
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -40.978
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -480.229947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.229947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.633219 (E_RNA)
where:
Base-Base interactions energy: -349.930
where: short stacking energy: -129.567
Base-Backbone interact. energy: -0.725
local terms energy: -130.695804
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -42.441
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -564.779612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.159414 (E_RNA)
where:
Base-Base interactions energy: -405.285
where: short stacking energy: -160.379
Base-Backbone interact. energy: -0.000
local terms energy: -159.873957
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -563.084270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.084270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.163972 (E_RNA)
where:
Base-Base interactions energy: -402.525
where: short stacking energy: -159.593
Base-Backbone interact. energy: -0.575
local terms energy: -161.171850
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -553.048580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.048580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.570018 (E_RNA)
where:
Base-Base interactions energy: -391.863
where: short stacking energy: -152.511
Base-Backbone interact. energy: -0.001
local terms energy: -161.705906
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -540.388571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.388571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.569808 (E_RNA)
where:
Base-Base interactions energy: -385.131
where: short stacking energy: -150.189
Base-Backbone interact. energy: -0.005
local terms energy: -156.077028
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -33.612
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -44.060
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -540.286258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.286258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.603666 (E_RNA)
where:
Base-Base interactions energy: -384.778
where: short stacking energy: -144.920
Base-Backbone interact. energy: -0.013
local terms energy: -155.812345
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -525.151793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.151793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.505151 (E_RNA)
where:
Base-Base interactions energy: -375.625
where: short stacking energy: -141.523
Base-Backbone interact. energy: -0.001
local terms energy: -149.878523
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -42.970
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: 392
Temperature: 1.200000
Total energy: -509.683864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.683864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.335079 (E_RNA)
where:
Base-Base interactions energy: -357.248
where: short stacking energy: -139.347
Base-Backbone interact. energy: -0.006
local terms energy: -153.418332
where:
bonds (distance) C4'-P energy: -23.342
bonds (distance) P-C4' energy: -30.937
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -46.855
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -513.270850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.270850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.366520 (E_RNA)
where:
Base-Base interactions energy: -378.883
where: short stacking energy: -146.470
Base-Backbone interact. energy: -0.073
local terms energy: -134.411240
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -44.278
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: 9, replica: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -499.800926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.800926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.411053 (E_RNA)
where:
Base-Base interactions energy: -354.956
where: short stacking energy: -138.024
Base-Backbone interact. energy: -0.072
local terms energy: -145.519412
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -47.306
Dist. restrs. and SS energy: 0.610 (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: 1
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -505.889793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.889793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.684858 (E_RNA)
where:
Base-Base interactions energy: -367.104
where: short stacking energy: -139.444
Base-Backbone interact. energy: -0.237
local terms energy: -139.343274
where:
bonds (distance) C4'-P energy: -19.662
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -46.024
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -562.142570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.142570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.318973 (E_RNA)
where:
Base-Base interactions energy: -397.491
where: short stacking energy: -156.010
Base-Backbone interact. energy: -0.001
local terms energy: -164.827340
where:
bonds (distance) C4'-P energy: -27.624
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -25.917
tors. eta vs tors. theta energy: -49.141
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: 393
Temperature: 0.950000
Total energy: -572.899412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.899412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.031928 (E_RNA)
where:
Base-Base interactions energy: -405.763
where: short stacking energy: -166.230
Base-Backbone interact. energy: -0.002
local terms energy: -167.266525
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -35.149
flat angles P-C4'-P energy: -28.681
tors. eta vs tors. theta energy: -50.265
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -549.114473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.114473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.534423 (E_RNA)
where:
Base-Base interactions energy: -390.425
where: short stacking energy: -156.934
Base-Backbone interact. energy: -0.087
local terms energy: -161.022791
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -542.801486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.801486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.049777 (E_RNA)
where:
Base-Base interactions energy: -391.349
where: short stacking energy: -155.550
Base-Backbone interact. energy: -0.273
local terms energy: -151.427449
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -46.180
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: 10
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -544.645653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.645653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.832994 (E_RNA)
where:
Base-Base interactions energy: -392.805
where: short stacking energy: -151.911
Base-Backbone interact. energy: -0.158
local terms energy: -151.869873
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -50.637
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -542.868322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.868322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.125132 (E_RNA)
where:
Base-Base interactions energy: -377.556
where: short stacking energy: -145.294
Base-Backbone interact. energy: 0.245
local terms energy: -165.814606
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -527.655003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.655003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.052356 (E_RNA)
where:
Base-Base interactions energy: -376.520
where: short stacking energy: -142.539
Base-Backbone interact. energy: -0.004
local terms energy: -152.035338
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -19.838
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 0.397 (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: 3
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -501.324904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.324904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.376269 (E_RNA)
where:
Base-Base interactions energy: -373.252
where: short stacking energy: -143.542
Base-Backbone interact. energy: -0.001
local terms energy: -129.123470
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -12.273
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -493.797938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.797938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.806511 (E_RNA)
where:
Base-Base interactions energy: -361.156
where: short stacking energy: -142.575
Base-Backbone interact. energy: -0.012
local terms energy: -139.699695
where:
bonds (distance) C4'-P energy: -20.893
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -23.581
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.060 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -512.829041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.829041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.262424 (E_RNA)
where:
Base-Base interactions energy: -376.887
where: short stacking energy: -144.855
Base-Backbone interact. energy: -0.006
local terms energy: -136.368572
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -42.978
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -571.663615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.663615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.992937 (E_RNA)
where:
Base-Base interactions energy: -403.803
where: short stacking energy: -157.625
Base-Backbone interact. energy: -0.001
local terms energy: -168.188643
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -33.252
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -49.444
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: 8
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -564.420902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.614286 (E_RNA)
where:
Base-Base interactions energy: -395.550
where: short stacking energy: -156.008
Base-Backbone interact. energy: -0.005
local terms energy: -169.059918
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -29.172
tors. eta vs tors. theta energy: -50.523
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: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -554.732551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.732551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.774303 (E_RNA)
where:
Base-Base interactions energy: -393.439
where: short stacking energy: -156.590
Base-Backbone interact. energy: -0.001
local terms energy: -161.334462
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -27.341
tors. eta vs tors. theta energy: -47.478
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: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -537.490217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.490217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.758389 (E_RNA)
where:
Base-Base interactions energy: -385.911
where: short stacking energy: -152.998
Base-Backbone interact. energy: -0.043
local terms energy: -151.803996
where:
bonds (distance) C4'-P energy: -17.375
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -46.267
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -528.248333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.248333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.447774 (E_RNA)
where:
Base-Base interactions energy: -379.289
where: short stacking energy: -145.940
Base-Backbone interact. energy: -0.008
local terms energy: -149.544871
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -44.787
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -528.492476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.862134 (E_RNA)
where:
Base-Base interactions energy: -375.111
where: short stacking energy: -153.559
Base-Backbone interact. energy: -0.013
local terms energy: -153.737629
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -518.698740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.698740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.990006 (E_RNA)
where:
Base-Base interactions energy: -382.404
where: short stacking energy: -147.471
Base-Backbone interact. energy: -0.038
local terms energy: -137.264477
where:
bonds (distance) C4'-P energy: -20.077
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -514.121360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.431957 (E_RNA)
where:
Base-Base interactions energy: -383.774
where: short stacking energy: -145.783
Base-Backbone interact. energy: -0.038
local terms energy: -130.620423
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: -43.995
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -498.443354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.443354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.661891 (E_RNA)
where:
Base-Base interactions energy: -363.308
where: short stacking energy: -140.327
Base-Backbone interact. energy: 1.561
local terms energy: -136.914430
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -42.904
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -472.142098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.655311 (E_RNA)
where:
Base-Base interactions energy: -346.774
where: short stacking energy: -128.693
Base-Backbone interact. energy: -0.043
local terms energy: -126.724939
where:
bonds (distance) C4'-P energy: -20.431
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -39.853
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -569.713668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.713668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.086310 (E_RNA)
where:
Base-Base interactions energy: -408.742
where: short stacking energy: -166.054
Base-Backbone interact. energy: -0.007
local terms energy: -161.336659
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -47.383
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -571.610050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.610050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.811804 (E_RNA)
where:
Base-Base interactions energy: -405.676
where: short stacking energy: -164.394
Base-Backbone interact. energy: -0.609
local terms energy: -165.525834
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -51.333
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -549.106653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.106653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.660513 (E_RNA)
where:
Base-Base interactions energy: -402.990
where: short stacking energy: -161.722
Base-Backbone interact. energy: -0.011
local terms energy: -146.705146
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -537.534946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.534946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.011038 (E_RNA)
where:
Base-Base interactions energy: -380.296
where: short stacking energy: -153.040
Base-Backbone interact. energy: -0.024
local terms energy: -158.487398
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -543.520887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.520887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.418320 (E_RNA)
where:
Base-Base interactions energy: -390.672
where: short stacking energy: -153.267
Base-Backbone interact. energy: -0.004
local terms energy: -154.309891
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -45.762
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -503.266455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.266455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.540009 (E_RNA)
where:
Base-Base interactions energy: -361.577
where: short stacking energy: -137.315
Base-Backbone interact. energy: -0.026
local terms energy: -141.936191
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -40.614
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -524.724669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.724669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.847606 (E_RNA)
where:
Base-Base interactions energy: -373.488
where: short stacking energy: -138.762
Base-Backbone interact. energy: -0.097
local terms energy: -151.262683
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -43.936
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: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -534.217918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.217918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.310363 (E_RNA)
where:
Base-Base interactions energy: -383.158
where: short stacking energy: -149.359
Base-Backbone interact. energy: -0.291
local terms energy: -150.861343
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -46.658
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: 9, replica: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -492.573399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.573399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.747700 (E_RNA)
where:
Base-Base interactions energy: -349.591
where: short stacking energy: -136.534
Base-Backbone interact. energy: -0.046
local terms energy: -144.111026
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -42.472
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: 7
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -485.184325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.184325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.431458 (E_RNA)
where:
Base-Base interactions energy: -359.755
where: short stacking energy: -135.605
Base-Backbone interact. energy: 0.177
local terms energy: -125.854185
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -42.687
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: 1, replica: 2
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -566.153750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.153750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.214907 (E_RNA)
where:
Base-Base interactions energy: -401.224
where: short stacking energy: -160.545
Base-Backbone interact. energy: -0.000
local terms energy: -165.108828
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -557.816448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.816448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.979784 (E_RNA)
where:
Base-Base interactions energy: -399.208
where: short stacking energy: -157.948
Base-Backbone interact. energy: -0.576
local terms energy: -158.196581
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -50.805
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: 8
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -551.113922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.113922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.503181 (E_RNA)
where:
Base-Base interactions energy: -395.559
where: short stacking energy: -155.812
Base-Backbone interact. energy: -0.211
local terms energy: -155.733439
where:
bonds (distance) C4'-P energy: -23.215
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -36.365
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -47.150
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: 4, replica: 9
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -548.720377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.720377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.144954 (E_RNA)
where:
Base-Base interactions energy: -394.300
where: short stacking energy: -148.286
Base-Backbone interact. energy: -0.000
local terms energy: -154.970874
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.425 (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: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -538.738257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.738257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.810726 (E_RNA)
where:
Base-Base interactions energy: -392.448
where: short stacking energy: -153.572
Base-Backbone interact. energy: -0.240
local terms energy: -147.525787
where:
bonds (distance) C4'-P energy: -28.633
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -26.621
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -532.837608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.837608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.104186 (E_RNA)
where:
Base-Base interactions energy: -376.632
where: short stacking energy: -151.506
Base-Backbone interact. energy: -0.123
local terms energy: -156.349373
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -49.708
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -522.993683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.993683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.575531 (E_RNA)
where:
Base-Base interactions energy: -370.252
where: short stacking energy: -142.168
Base-Backbone interact. energy: -0.001
local terms energy: -153.322608
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -45.654
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: 10
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -512.901084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.901084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.240333 (E_RNA)
where:
Base-Base interactions energy: -357.876
where: short stacking energy: -138.076
Base-Backbone interact. energy: -0.032
local terms energy: -155.332198
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -516.249730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.249730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.336255 (E_RNA)
where:
Base-Base interactions energy: -379.842
where: short stacking energy: -146.380
Base-Backbone interact. energy: -0.002
local terms energy: -136.491801
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -43.163
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: 10, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -482.589714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.589714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.809025 (E_RNA)
where:
Base-Base interactions energy: -355.508
where: short stacking energy: -132.673
Base-Backbone interact. energy: -0.003
local terms energy: -132.349981
where:
bonds (distance) C4'-P energy: -14.198
bonds (distance) P-C4' energy: -22.836
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -565.013403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.013403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.164692 (E_RNA)
where:
Base-Base interactions energy: -395.268
where: short stacking energy: -153.597
Base-Backbone interact. energy: -0.000
local terms energy: -169.895924
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -27.446
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -563.508967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.508967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.933262 (E_RNA)
where:
Base-Base interactions energy: -403.132
where: short stacking energy: -169.840
Base-Backbone interact. energy: -0.001
local terms energy: -160.800020
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -50.191
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: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -543.855433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.352948 (E_RNA)
where:
Base-Base interactions energy: -388.687
where: short stacking energy: -151.986
Base-Backbone interact. energy: -0.001
local terms energy: -157.187955
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -531.023548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.023548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.400289 (E_RNA)
where:
Base-Base interactions energy: -391.780
where: short stacking energy: -159.347
Base-Backbone interact. energy: -0.428
local terms energy: -139.637524
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -21.408
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -544.834810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.834810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.003169 (E_RNA)
where:
Base-Base interactions energy: -394.253
where: short stacking energy: -154.037
Base-Backbone interact. energy: -0.609
local terms energy: -150.140943
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -534.893245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.893245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.520383 (E_RNA)
where:
Base-Base interactions energy: -393.922
where: short stacking energy: -158.925
Base-Backbone interact. energy: -0.295
local terms energy: -141.304005
where:
bonds (distance) C4'-P energy: -22.064
bonds (distance) P-C4' energy: -23.806
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -510.667476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.667476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.880110 (E_RNA)
where:
Base-Base interactions energy: -377.464
where: short stacking energy: -146.133
Base-Backbone interact. energy: -0.317
local terms energy: -133.099619
where:
bonds (distance) C4'-P energy: -14.332
bonds (distance) P-C4' energy: -23.038
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -45.689
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: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -515.604736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.336482 (E_RNA)
where:
Base-Base interactions energy: -369.521
where: short stacking energy: -148.018
Base-Backbone interact. energy: -0.003
local terms energy: -146.907990
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -48.880
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -504.657827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.249418 (E_RNA)
where:
Base-Base interactions energy: -373.087
where: short stacking energy: -145.574
Base-Backbone interact. energy: -0.017
local terms energy: -132.145203
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -25.661
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -488.255774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.255774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.642353 (E_RNA)
where:
Base-Base interactions energy: -350.456
where: short stacking energy: -141.716
Base-Backbone interact. energy: 1.430
local terms energy: -140.884736
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -40.003
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -560.373017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.373017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.575114 (E_RNA)
where:
Base-Base interactions energy: -402.477
where: short stacking energy: -162.387
Base-Backbone interact. energy: -0.046
local terms energy: -158.051565
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -554.939726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.939726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.090873 (E_RNA)
where:
Base-Base interactions energy: -397.788
where: short stacking energy: -155.180
Base-Backbone interact. energy: -0.074
local terms energy: -157.229622
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -51.488
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -556.282715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.504724 (E_RNA)
where:
Base-Base interactions energy: -389.229
where: short stacking energy: -156.242
Base-Backbone interact. energy: -0.003
local terms energy: -167.390970
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -536.068591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.068591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.488746 (E_RNA)
where:
Base-Base interactions energy: -385.967
where: short stacking energy: -146.258
Base-Backbone interact. energy: -0.166
local terms energy: -150.355532
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -46.079
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -550.373255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.373255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.427248 (E_RNA)
where:
Base-Base interactions energy: -395.535
where: short stacking energy: -154.180
Base-Backbone interact. energy: -0.001
local terms energy: -154.891410
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -526.043654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.043654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.194824 (E_RNA)
where:
Base-Base interactions energy: -384.508
where: short stacking energy: -147.068
Base-Backbone interact. energy: -0.003
local terms energy: -145.096041
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -41.294
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.412 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -520.862417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.862417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.519474 (E_RNA)
where:
Base-Base interactions energy: -376.916
where: short stacking energy: -150.596
Base-Backbone interact. energy: -0.071
local terms energy: -145.345242
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -491.904785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.904785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.104865 (E_RNA)
where:
Base-Base interactions energy: -352.993
where: short stacking energy: -128.490
Base-Backbone interact. energy: -0.224
local terms energy: -138.888131
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -42.502
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -503.543388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.543388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.646222 (E_RNA)
where:
Base-Base interactions energy: -355.206
where: short stacking energy: -132.226
Base-Backbone interact. energy: -0.009
local terms energy: -148.431570
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -22.154
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -45.047
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -485.251378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.251378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.805743 (E_RNA)
where:
Base-Base interactions energy: -358.828
where: short stacking energy: -143.900
Base-Backbone interact. energy: -0.223
local terms energy: -126.783373
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -24.609
flat angles P-C4'-P energy: -17.061
tors. eta vs tors. theta energy: -44.732
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -567.033164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.033164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.514519 (E_RNA)
where:
Base-Base interactions energy: -407.378
where: short stacking energy: -164.055
Base-Backbone interact. energy: -0.000
local terms energy: -160.136027
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -48.581
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -555.799817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.799817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.874295 (E_RNA)
where:
Base-Base interactions energy: -400.481
where: short stacking energy: -162.134
Base-Backbone interact. energy: -0.005
local terms energy: -155.388396
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -47.696
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: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -548.756529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.165713 (E_RNA)
where:
Base-Base interactions energy: -385.131
where: short stacking energy: -156.099
Base-Backbone interact. energy: -0.577
local terms energy: -164.465220
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -35.599
flat angles P-C4'-P energy: -26.311
tors. eta vs tors. theta energy: -51.190
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -548.343077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.343077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.636404 (E_RNA)
where:
Base-Base interactions energy: -398.513
where: short stacking energy: -161.903
Base-Backbone interact. energy: -0.002
local terms energy: -150.120905
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -22.892
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -47.611
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: 5
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -520.190881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.190881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.648271 (E_RNA)
where:
Base-Base interactions energy: -381.190
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.003
local terms energy: -140.679506
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -19.666
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -46.278
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -523.800828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.800828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.130585 (E_RNA)
where:
Base-Base interactions energy: -379.257
where: short stacking energy: -149.177
Base-Backbone interact. energy: -0.018
local terms energy: -146.551153
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -521.024362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.024362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.345914 (E_RNA)
where:
Base-Base interactions energy: -373.441
where: short stacking energy: -150.707
Base-Backbone interact. energy: -0.000
local terms energy: -148.822043
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -498.877715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.877715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.171938 (E_RNA)
where:
Base-Base interactions energy: -364.178
where: short stacking energy: -135.284
Base-Backbone interact. energy: -0.002
local terms energy: -134.992041
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -21.286
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -486.012815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.012815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.435565 (E_RNA)
where:
Base-Base interactions energy: -361.494
where: short stacking energy: -140.672
Base-Backbone interact. energy: 0.836
local terms energy: -125.778344
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -13.796
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -492.128928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.128928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.426676 (E_RNA)
where:
Base-Base interactions energy: -358.494
where: short stacking energy: -138.287
Base-Backbone interact. energy: -0.054
local terms energy: -133.878824
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -44.169
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: 1, replica: 8
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -571.788308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.788308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.961164 (E_RNA)
where:
Base-Base interactions energy: -397.296
where: short stacking energy: -159.663
Base-Backbone interact. energy: -0.253
local terms energy: -174.411866
where:
bonds (distance) C4'-P energy: -32.131
bonds (distance) P-C4' energy: -35.744
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -48.397
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -540.049207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.049207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.167594 (E_RNA)
where:
Base-Base interactions energy: -396.307
where: short stacking energy: -157.505
Base-Backbone interact. energy: -0.452
local terms energy: -143.409000
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -550.171038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.171038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.452251 (E_RNA)
where:
Base-Base interactions energy: -390.950
where: short stacking energy: -156.269
Base-Backbone interact. energy: -0.004
local terms energy: -159.498982
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -31.747
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -47.386
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: 6
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -543.244298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.244298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.786978 (E_RNA)
where:
Base-Base interactions energy: -389.423
where: short stacking energy: -157.424
Base-Backbone interact. energy: -0.006
local terms energy: -154.357741
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -47.372
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: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -538.049720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.049720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.226216 (E_RNA)
where:
Base-Base interactions energy: -387.852
where: short stacking energy: -150.686
Base-Backbone interact. energy: -0.046
local terms energy: -150.328913
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -513.169915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.169915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.889954 (E_RNA)
where:
Base-Base interactions energy: -362.942
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.317
local terms energy: -150.631324
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -25.362
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -42.202
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -525.522461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.522461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.832334 (E_RNA)
where:
Base-Base interactions energy: -366.202
where: short stacking energy: -145.433
Base-Backbone interact. energy: -0.040
local terms energy: -159.589821
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -50.457
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: 4
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -509.875901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.875901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.344925 (E_RNA)
where:
Base-Base interactions energy: -366.255
where: short stacking energy: -145.567
Base-Backbone interact. energy: -0.002
local terms energy: -144.883510
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -44.739
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -513.692275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.692275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.186335 (E_RNA)
where:
Base-Base interactions energy: -372.439
where: short stacking energy: -143.759
Base-Backbone interact. energy: -0.001
local terms energy: -142.065122
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -492.389346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.389346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.615257 (E_RNA)
where:
Base-Base interactions energy: -359.452
where: short stacking energy: -139.606
Base-Backbone interact. energy: -0.103
local terms energy: -133.060158
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -16.340
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -41.746
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -557.259375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.259375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.783107 (E_RNA)
where:
Base-Base interactions energy: -396.397
where: short stacking energy: -160.779
Base-Backbone interact. energy: -0.002
local terms energy: -162.586081
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -548.510720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.510720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.955596 (E_RNA)
where:
Base-Base interactions energy: -395.599
where: short stacking energy: -159.170
Base-Backbone interact. energy: -0.009
local terms energy: -153.348307
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -46.762
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: 3, replica: 1
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -545.160798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.338256 (E_RNA)
where:
Base-Base interactions energy: -395.350
where: short stacking energy: -157.710
Base-Backbone interact. energy: -0.005
local terms energy: -150.938128
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -18.914
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -538.284381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.284381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.405047 (E_RNA)
where:
Base-Base interactions energy: -385.317
where: short stacking energy: -149.358
Base-Backbone interact. energy: -0.003
local terms energy: -153.084810
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -45.549
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: 6
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -541.730016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.730016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.009603 (E_RNA)
where:
Base-Base interactions energy: -385.107
where: short stacking energy: -155.032
Base-Backbone interact. energy: -0.401
local terms energy: -156.501243
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -520.045040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.045040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.347812 (E_RNA)
where:
Base-Base interactions energy: -382.143
where: short stacking energy: -148.995
Base-Backbone interact. energy: -0.004
local terms energy: -140.061540
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -510.141524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.141524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.269127 (E_RNA)
where:
Base-Base interactions energy: -368.788
where: short stacking energy: -141.049
Base-Backbone interact. energy: -0.007
local terms energy: -142.575802
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -44.298
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -506.778929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.778929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.181749 (E_RNA)
where:
Base-Base interactions energy: -376.577
where: short stacking energy: -146.486
Base-Backbone interact. energy: -0.004
local terms energy: -130.601119
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -21.752
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -42.428
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -492.009769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.009769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.250320 (E_RNA)
where:
Base-Base interactions energy: -353.810
where: short stacking energy: -131.631
Base-Backbone interact. energy: -0.001
local terms energy: -138.438575
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -23.788
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -46.065
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -484.748516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.748516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.336476 (E_RNA)
where:
Base-Base interactions energy: -349.299
where: short stacking energy: -134.096
Base-Backbone interact. energy: -0.056
local terms energy: -135.982167
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -21.428
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -43.989
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: 1, replica: 8
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -568.025855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.025855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.263564 (E_RNA)
where:
Base-Base interactions energy: -405.072
where: short stacking energy: -157.732
Base-Backbone interact. energy: -0.001
local terms energy: -163.405044
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -46.829
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -549.958783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.958783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.130043 (E_RNA)
where:
Base-Base interactions energy: -386.516
where: short stacking energy: -156.084
Base-Backbone interact. energy: 0.597
local terms energy: -164.210626
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -31.170
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -49.603
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: 1
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -555.030505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.030505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.088410 (E_RNA)
where:
Base-Base interactions energy: -402.959
where: short stacking energy: -153.769
Base-Backbone interact. energy: -0.000
local terms energy: -154.088433
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -535.688348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.688348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.863302 (E_RNA)
where:
Base-Base interactions energy: -390.752
where: short stacking energy: -159.986
Base-Backbone interact. energy: -0.001
local terms energy: -145.110262
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -527.527776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.527776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.644171 (E_RNA)
where:
Base-Base interactions energy: -381.235
where: short stacking energy: -146.269
Base-Backbone interact. energy: -0.014
local terms energy: -146.394655
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -528.108703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.108703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.185383 (E_RNA)
where:
Base-Base interactions energy: -382.063
where: short stacking energy: -149.158
Base-Backbone interact. energy: -0.015
local terms energy: -146.107093
where:
bonds (distance) C4'-P energy: -22.425
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -46.040
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: 7, replica: 10
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -512.281235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.281235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.369861 (E_RNA)
where:
Base-Base interactions energy: -379.545
where: short stacking energy: -145.941
Base-Backbone interact. energy: -0.005
local terms energy: -132.819826
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -20.208
flat angles C4'-P-C4' energy: -22.932
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -46.745
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: 8, replica: 7
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -506.012022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.012022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.372865 (E_RNA)
where:
Base-Base interactions energy: -369.070
where: short stacking energy: -149.455
Base-Backbone interact. energy: -0.058
local terms energy: -137.244365
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -26.607
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -42.803
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -500.412664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.412664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.865699 (E_RNA)
where:
Base-Base interactions energy: -369.572
where: short stacking energy: -139.422
Base-Backbone interact. energy: -0.075
local terms energy: -131.374450
where:
bonds (distance) C4'-P energy: -17.532
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -24.484
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -481.122603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.122603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.702767 (E_RNA)
where:
Base-Base interactions energy: -353.751
where: short stacking energy: -138.527
Base-Backbone interact. energy: -0.006
local terms energy: -127.944902
where:
bonds (distance) C4'-P energy: -17.711
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -40.065
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: 1, replica: 8
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -571.932872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.932872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.066084 (E_RNA)
where:
Base-Base interactions energy: -397.301
where: short stacking energy: -160.782
Base-Backbone interact. energy: -0.002
local terms energy: -175.276464
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -33.466
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -27.304
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -568.957622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.957622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.193770 (E_RNA)
where:
Base-Base interactions energy: -401.402
where: short stacking energy: -161.681
Base-Backbone interact. energy: -0.000
local terms energy: -167.791502
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -51.829
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -548.621899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.621899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.932188 (E_RNA)
where:
Base-Base interactions energy: -395.440
where: short stacking energy: -153.021
Base-Backbone interact. energy: -0.165
local terms energy: -153.353257
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -545.385206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.385206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.626907 (E_RNA)
where:
Base-Base interactions energy: -388.634
where: short stacking energy: -153.608
Base-Backbone interact. energy: -0.003
local terms energy: -156.989450
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -49.263
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: 5, replica: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -534.115525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.115525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.263144 (E_RNA)
where:
Base-Base interactions energy: -381.168
where: short stacking energy: -145.121
Base-Backbone interact. energy: -0.000
local terms energy: -153.094845
where:
bonds (distance) C4'-P energy: -32.088
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -44.508
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -524.034369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.061445 (E_RNA)
where:
Base-Base interactions energy: -374.801
where: short stacking energy: -146.169
Base-Backbone interact. energy: -0.001
local terms energy: -149.259303
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -34.985
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -44.507
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: 7, replica: 10
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -519.961186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.961186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.692313 (E_RNA)
where:
Base-Base interactions energy: -385.395
where: short stacking energy: -156.181
Base-Backbone interact. energy: -0.001
local terms energy: -135.295598
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -23.569
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -44.859
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -491.574340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.574340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.025822 (E_RNA)
where:
Base-Base interactions energy: -357.948
where: short stacking energy: -131.933
Base-Backbone interact. energy: -0.024
local terms energy: -134.759945
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -507.686102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.686102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.130218 (E_RNA)
where:
Base-Base interactions energy: -365.496
where: short stacking energy: -138.867
Base-Backbone interact. energy: -0.004
local terms energy: -142.630434
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -496.212965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.212965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.630945 (E_RNA)
where:
Base-Base interactions energy: -365.602
where: short stacking energy: -141.801
Base-Backbone interact. energy: -0.010
local terms energy: -131.018209
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -21.316
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -44.275
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: 8
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -566.046143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.046143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.177378 (E_RNA)
where:
Base-Base interactions energy: -407.905
where: short stacking energy: -159.666
Base-Backbone interact. energy: -0.001
local terms energy: -158.271693
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -35.644
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -48.308
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: 1
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -557.160992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.160992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.653659 (E_RNA)
where:
Base-Base interactions energy: -400.894
where: short stacking energy: -158.588
Base-Backbone interact. energy: -0.001
local terms energy: -157.810753
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -51.661
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -545.157104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.157104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.527003 (E_RNA)
where:
Base-Base interactions energy: -381.473
where: short stacking energy: -148.262
Base-Backbone interact. energy: -0.305
local terms energy: -163.749151
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -27.144
tors. eta vs tors. theta energy: -47.901
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -560.723321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.723321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.318797 (E_RNA)
where:
Base-Base interactions energy: -396.474
where: short stacking energy: -152.936
Base-Backbone interact. energy: -0.003
local terms energy: -164.842017
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -25.907
tors. eta vs tors. theta energy: -50.864
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -528.998777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.165300 (E_RNA)
where:
Base-Base interactions energy: -391.296
where: short stacking energy: -150.108
Base-Backbone interact. energy: -0.013
local terms energy: -137.945180
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -26.717
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -514.839238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.839238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.561210 (E_RNA)
where:
Base-Base interactions energy: -377.889
where: short stacking energy: -148.641
Base-Backbone interact. energy: -0.001
local terms energy: -139.180381
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -30.881
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -43.924
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -494.443469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.443469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.960380 (E_RNA)
where:
Base-Base interactions energy: -360.198
where: short stacking energy: -136.122
Base-Backbone interact. energy: -0.413
local terms energy: -135.946948
where:
bonds (distance) C4'-P energy: -20.892
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -37.960
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -511.749415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.749415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.045503 (E_RNA)
where:
Base-Base interactions energy: -372.126
where: short stacking energy: -142.047
Base-Backbone interact. energy: -0.403
local terms energy: -139.516452
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -43.058
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: 9, replica: 3
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -501.233428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.233428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.722261 (E_RNA)
where:
Base-Base interactions energy: -356.017
where: short stacking energy: -137.213
Base-Backbone interact. energy: -0.003
local terms energy: -145.702681
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -18.553
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -495.974480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.974480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.015307 (E_RNA)
where:
Base-Base interactions energy: -358.040
where: short stacking energy: -139.171
Base-Backbone interact. energy: -0.165
local terms energy: -138.979346
where:
bonds (distance) C4'-P energy: -21.769
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -32.520
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -41.242
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -562.810964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.810964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.105764 (E_RNA)
where:
Base-Base interactions energy: -399.863
where: short stacking energy: -159.375
Base-Backbone interact. energy: -0.003
local terms energy: -163.239999
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -52.212
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: 2, replica: 1
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -556.270187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.270187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.917151 (E_RNA)
where:
Base-Base interactions energy: -403.842
where: short stacking energy: -156.061
Base-Backbone interact. energy: -0.002
local terms energy: -153.072878
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -50.378
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -552.075192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.075192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.147226 (E_RNA)
where:
Base-Base interactions energy: -403.706
where: short stacking energy: -160.828
Base-Backbone interact. energy: -0.001
local terms energy: -148.439961
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -46.991
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: 4, replica: 6
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -535.701860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.701860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.959450 (E_RNA)
where:
Base-Base interactions energy: -386.756
where: short stacking energy: -150.117
Base-Backbone interact. energy: 0.595
local terms energy: -149.798138
where:
bonds (distance) C4'-P energy: -20.268
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -29.689
tors. eta vs tors. theta energy: -46.589
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: 5
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -530.755557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.755557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.181550 (E_RNA)
where:
Base-Base interactions energy: -383.811
where: short stacking energy: -149.489
Base-Backbone interact. energy: -0.631
local terms energy: -146.739432
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -48.186
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -532.987404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.987404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.193897 (E_RNA)
where:
Base-Base interactions energy: -377.262
where: short stacking energy: -148.007
Base-Backbone interact. energy: -0.426
local terms energy: -155.506231
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -487.840942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.840942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.246416 (E_RNA)
where:
Base-Base interactions energy: -361.536
where: short stacking energy: -141.458
Base-Backbone interact. energy: -0.293
local terms energy: -127.154396
where:
bonds (distance) C4'-P energy: -16.394
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -41.013
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -526.593267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.593267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.129599 (E_RNA)
where:
Base-Base interactions energy: -379.707
where: short stacking energy: -157.676
Base-Backbone interact. energy: -0.005
local terms energy: -147.418368
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -484.099891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.099891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.001234 (E_RNA)
where:
Base-Base interactions energy: -341.010
where: short stacking energy: -136.145
Base-Backbone interact. energy: -0.095
local terms energy: -143.896467
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -38.308
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -512.857863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.857863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.998898 (E_RNA)
where:
Base-Base interactions energy: -368.487
where: short stacking energy: -141.537
Base-Backbone interact. energy: -0.095
local terms energy: -144.416595
where:
bonds (distance) C4'-P energy: -24.262
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -45.134
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: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -558.722868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.722868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.299352 (E_RNA)
where:
Base-Base interactions energy: -398.223
where: short stacking energy: -164.802
Base-Backbone interact. energy: -0.013
local terms energy: -161.409868
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -36.692
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -51.573
Dist. restrs. and SS energy: 0.576 (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: 8
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -557.461513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.461513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.059718 (E_RNA)
where:
Base-Base interactions energy: -396.101
where: short stacking energy: -157.300
Base-Backbone interact. energy: -0.158
local terms energy: -161.800790
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -50.351
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -549.496997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.496997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.670504 (E_RNA)
where:
Base-Base interactions energy: -392.931
where: short stacking energy: -155.839
Base-Backbone interact. energy: -0.001
local terms energy: -156.738692
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -49.129
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: 406
Temperature: 1.050000
Total energy: -537.879291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.879291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.178727 (E_RNA)
where:
Base-Base interactions energy: -386.308
where: short stacking energy: -148.563
Base-Backbone interact. energy: -0.006
local terms energy: -151.864395
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -523.366244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.366244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.934405 (E_RNA)
where:
Base-Base interactions energy: -379.173
where: short stacking energy: -147.504
Base-Backbone interact. energy: -0.088
local terms energy: -144.672877
where:
bonds (distance) C4'-P energy: -20.400
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -527.654523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.998964 (E_RNA)
where:
Base-Base interactions energy: -377.740
where: short stacking energy: -147.812
Base-Backbone interact. energy: -0.003
local terms energy: -150.255973
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -47.680
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -512.556672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.556672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.383297 (E_RNA)
where:
Base-Base interactions energy: -363.415
where: short stacking energy: -141.206
Base-Backbone interact. energy: -0.185
local terms energy: -150.974933
where:
bonds (distance) C4'-P energy: -21.325
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -34.610
flat angles P-C4'-P energy: -27.818
tors. eta vs tors. theta energy: -44.699
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -505.189779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.189779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.606240 (E_RNA)
where:
Base-Base interactions energy: -362.179
where: short stacking energy: -140.402
Base-Backbone interact. energy: -0.003
local terms energy: -143.424037
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -472.382614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.382614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.394997 (E_RNA)
where:
Base-Base interactions energy: -347.480
where: short stacking energy: -129.838
Base-Backbone interact. energy: -0.017
local terms energy: -129.615692
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -24.455
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -36.341
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -485.645047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.479325 (E_RNA)
where:
Base-Base interactions energy: -352.082
where: short stacking energy: -138.993
Base-Backbone interact. energy: -0.287
local terms energy: -134.109484
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -44.763
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: 1, replica: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -562.020954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.020954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.862451 (E_RNA)
where:
Base-Base interactions energy: -398.003
where: short stacking energy: -155.656
Base-Backbone interact. energy: -0.011
local terms energy: -164.848830
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -47.421
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: 2, replica: 8
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -552.379373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.379373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.609373 (E_RNA)
where:
Base-Base interactions energy: -398.962
where: short stacking energy: -160.964
Base-Backbone interact. energy: -0.115
local terms energy: -153.531888
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -47.661
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: 6
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -550.349780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.349780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.433189 (E_RNA)
where:
Base-Base interactions energy: -404.496
where: short stacking energy: -159.838
Base-Backbone interact. energy: -0.002
local terms energy: -145.935668
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -47.696
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: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -544.269140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.269140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.303569 (E_RNA)
where:
Base-Base interactions energy: -387.014
where: short stacking energy: -149.856
Base-Backbone interact. energy: -0.013
local terms energy: -157.276530
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -35.735
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -50.248
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: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -529.263242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.263242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.440899 (E_RNA)
where:
Base-Base interactions energy: -378.901
where: short stacking energy: -144.007
Base-Backbone interact. energy: -0.316
local terms energy: -150.223425
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -519.894563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.894563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.155789 (E_RNA)
where:
Base-Base interactions energy: -377.203
where: short stacking energy: -142.191
Base-Backbone interact. energy: -0.159
local terms energy: -142.794663
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -41.364
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: 7, replica: 5
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -520.157476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.788281 (E_RNA)
where:
Base-Base interactions energy: -377.256
where: short stacking energy: -147.460
Base-Backbone interact. energy: -0.012
local terms energy: -143.520707
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -46.032
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: 7
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -510.217426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.217426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.100160 (E_RNA)
where:
Base-Base interactions energy: -368.690
where: short stacking energy: -141.908
Base-Backbone interact. energy: 1.273
local terms energy: -143.881992
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -25.856
tors. eta vs tors. theta energy: -45.846
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -499.378549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.378549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.639732 (E_RNA)
where:
Base-Base interactions energy: -369.338
where: short stacking energy: -143.982
Base-Backbone interact. energy: -0.003
local terms energy: -130.759950
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -497.281208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.674959 (E_RNA)
where:
Base-Base interactions energy: -370.547
where: short stacking energy: -143.115
Base-Backbone interact. energy: -0.005
local terms energy: -127.122838
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -42.301
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -562.582393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.063635 (E_RNA)
where:
Base-Base interactions energy: -397.699
where: short stacking energy: -159.316
Base-Backbone interact. energy: -0.013
local terms energy: -165.351673
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -28.608
tors. eta vs tors. theta energy: -50.985
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -570.694826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.694826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.112403 (E_RNA)
where:
Base-Base interactions energy: -401.222
where: short stacking energy: -162.821
Base-Backbone interact. energy: -0.001
local terms energy: -170.121401
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -50.369
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -542.420078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.420078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.631229 (E_RNA)
where:
Base-Base interactions energy: -394.846
where: short stacking energy: -155.466
Base-Backbone interact. energy: -0.324
local terms energy: -147.460785
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -544.542175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.953466 (E_RNA)
where:
Base-Base interactions energy: -384.753
where: short stacking energy: -152.623
Base-Backbone interact. energy: -0.004
local terms energy: -160.197349
where:
bonds (distance) C4'-P energy: -30.964
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -539.738882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.738882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.059281 (E_RNA)
where:
Base-Base interactions energy: -379.173
where: short stacking energy: -147.676
Base-Backbone interact. energy: -0.018
local terms energy: -160.868088
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -48.940
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -514.821518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.821518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.094277 (E_RNA)
where:
Base-Base interactions energy: -363.438
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.002
local terms energy: -151.654337
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -44.221
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: 7
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -519.307981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.307981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.879507 (E_RNA)
where:
Base-Base interactions energy: -377.278
where: short stacking energy: -152.104
Base-Backbone interact. energy: -0.182
local terms energy: -142.419666
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -46.051
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: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -519.919764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.919764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.617393 (E_RNA)
where:
Base-Base interactions energy: -374.570
where: short stacking energy: -147.423
Base-Backbone interact. energy: -0.255
local terms energy: -145.792588
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -17.491
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -485.157743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.157743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.920684 (E_RNA)
where:
Base-Base interactions energy: -353.099
where: short stacking energy: -135.575
Base-Backbone interact. energy: -0.799
local terms energy: -132.022483
where:
bonds (distance) C4'-P energy: -20.968
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -40.284
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: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -509.176400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.176400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.260753 (E_RNA)
where:
Base-Base interactions energy: -369.296
where: short stacking energy: -138.440
Base-Backbone interact. energy: -0.008
local terms energy: -139.956242
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -44.702
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: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -564.162166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.162166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.263643 (E_RNA)
where:
Base-Base interactions energy: -399.857
where: short stacking energy: -158.416
Base-Backbone interact. energy: -0.005
local terms energy: -165.181028
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -565.282672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.282672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.772588 (E_RNA)
where:
Base-Base interactions energy: -404.080
where: short stacking energy: -158.372
Base-Backbone interact. energy: -0.001
local terms energy: -161.690890
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -27.458
tors. eta vs tors. theta energy: -49.777
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: 3, replica: 8
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -550.650678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.650678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.789256 (E_RNA)
where:
Base-Base interactions energy: -396.642
where: short stacking energy: -156.430
Base-Backbone interact. energy: -0.241
local terms energy: -155.498827
where:
bonds (distance) C4'-P energy: -28.514
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -536.159377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.159377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.399839 (E_RNA)
where:
Base-Base interactions energy: -388.580
where: short stacking energy: -146.021
Base-Backbone interact. energy: -0.003
local terms energy: -147.816154
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -44.262
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: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -518.333612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.333612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.679879 (E_RNA)
where:
Base-Base interactions energy: -369.912
where: short stacking energy: -143.990
Base-Backbone interact. energy: -0.097
local terms energy: -148.671050
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -44.493
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: 4
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -524.209549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.209549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.376130 (E_RNA)
where:
Base-Base interactions energy: -370.442
where: short stacking energy: -141.412
Base-Backbone interact. energy: -0.002
local terms energy: -156.249167
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -33.178
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -522.479372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.824848 (E_RNA)
where:
Base-Base interactions energy: -375.851
where: short stacking energy: -147.725
Base-Backbone interact. energy: -0.002
local terms energy: -146.972279
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -47.734
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: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -521.890486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.554955 (E_RNA)
where:
Base-Base interactions energy: -370.255
where: short stacking energy: -144.209
Base-Backbone interact. energy: -0.001
local terms energy: -152.298218
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -500.098413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.098413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.628719 (E_RNA)
where:
Base-Base interactions energy: -368.692
where: short stacking energy: -141.642
Base-Backbone interact. energy: -1.117
local terms energy: -130.819880
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -22.833
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -45.663
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -497.084482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.084482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.458701 (E_RNA)
where:
Base-Base interactions energy: -359.749
where: short stacking energy: -137.451
Base-Backbone interact. energy: -0.044
local terms energy: -137.665984
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -41.312
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -554.002284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.002284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.467287 (E_RNA)
where:
Base-Base interactions energy: -392.376
where: short stacking energy: -159.861
Base-Backbone interact. energy: -0.004
local terms energy: -163.372538
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -27.583
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -560.005437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.005437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.217123 (E_RNA)
where:
Base-Base interactions energy: -399.532
where: short stacking energy: -155.786
Base-Backbone interact. energy: 0.426
local terms energy: -161.110466
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -555.982447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.982447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.461905 (E_RNA)
where:
Base-Base interactions energy: -392.004
where: short stacking energy: -157.429
Base-Backbone interact. energy: -0.122
local terms energy: -164.977750
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -531.187647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.187647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.538946 (E_RNA)
where:
Base-Base interactions energy: -378.047
where: short stacking energy: -144.734
Base-Backbone interact. energy: -0.020
local terms energy: -153.472343
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -34.139
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -527.762867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.762867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.316892 (E_RNA)
where:
Base-Base interactions energy: -385.387
where: short stacking energy: -153.214
Base-Backbone interact. energy: -0.061
local terms energy: -142.868665
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -28.224
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -46.616
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -526.061837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.061837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.644399 (E_RNA)
where:
Base-Base interactions energy: -372.437
where: short stacking energy: -142.496
Base-Backbone interact. energy: -0.004
local terms energy: -154.203366
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -48.269
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -521.584944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.711824 (E_RNA)
where:
Base-Base interactions energy: -365.765
where: short stacking energy: -142.638
Base-Backbone interact. energy: -0.109
local terms energy: -155.837348
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -34.361
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -45.522
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: 7
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -496.779678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.779678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.230030 (E_RNA)
where:
Base-Base interactions energy: -354.359
where: short stacking energy: -128.498
Base-Backbone interact. energy: -0.689
local terms energy: -142.181902
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -39.373
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: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -510.912089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.912089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.433006 (E_RNA)
where:
Base-Base interactions energy: -367.554
where: short stacking energy: -146.330
Base-Backbone interact. energy: -0.113
local terms energy: -143.766514
where:
bonds (distance) C4'-P energy: -21.024
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -47.556
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -505.778164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.006258 (E_RNA)
where:
Base-Base interactions energy: -365.763
where: short stacking energy: -136.735
Base-Backbone interact. energy: 2.930
local terms energy: -143.172688
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -42.916
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: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -562.595966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.595966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.913534 (E_RNA)
where:
Base-Base interactions energy: -396.144
where: short stacking energy: -160.004
Base-Backbone interact. energy: -0.003
local terms energy: -166.766812
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -34.928
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -50.789
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -545.599408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.599408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.178213 (E_RNA)
where:
Base-Base interactions energy: -391.348
where: short stacking energy: -153.743
Base-Backbone interact. energy: -0.584
local terms energy: -154.246396
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -46.933
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: 3, replica: 6
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -549.417584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.417584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.721583 (E_RNA)
where:
Base-Base interactions energy: -393.828
where: short stacking energy: -148.849
Base-Backbone interact. energy: -0.052
local terms energy: -155.842413
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -45.087
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: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -542.365485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.365485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.572544 (E_RNA)
where:
Base-Base interactions energy: -389.669
where: short stacking energy: -151.794
Base-Backbone interact. energy: -0.077
local terms energy: -152.827156
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -535.867148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.867148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.596776 (E_RNA)
where:
Base-Base interactions energy: -380.947
where: short stacking energy: -141.404
Base-Backbone interact. energy: -0.001
local terms energy: -155.648440
where:
bonds (distance) C4'-P energy: -32.051
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -521.240644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.240644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.860753 (E_RNA)
where:
Base-Base interactions energy: -373.681
where: short stacking energy: -148.520
Base-Backbone interact. energy: -0.151
local terms energy: -149.460693
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -18.211
tors. eta vs tors. theta energy: -48.262
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -515.848770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.848770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.334127 (E_RNA)
where:
Base-Base interactions energy: -368.647
where: short stacking energy: -146.114
Base-Backbone interact. energy: -0.831
local terms energy: -146.856467
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -524.259588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.259588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.536305 (E_RNA)
where:
Base-Base interactions energy: -381.204
where: short stacking energy: -147.861
Base-Backbone interact. energy: 0.119
local terms energy: -143.451579
where:
bonds (distance) C4'-P energy: -15.413
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -498.144574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.144574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.693065 (E_RNA)
where:
Base-Base interactions energy: -364.950
where: short stacking energy: -142.785
Base-Backbone interact. energy: -0.003
local terms energy: -134.533839
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -15.154
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -43.332
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -507.813751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.813751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.263095 (E_RNA)
where:
Base-Base interactions energy: -357.370
where: short stacking energy: -138.745
Base-Backbone interact. energy: -0.276
local terms energy: -151.617104
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -44.829
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: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -570.161903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.161903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.335609 (E_RNA)
where:
Base-Base interactions energy: -402.298
where: short stacking energy: -161.147
Base-Backbone interact. energy: -0.026
local terms energy: -168.011732
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -51.606
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -556.229614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.229614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.281644 (E_RNA)
where:
Base-Base interactions energy: -402.960
where: short stacking energy: -157.400
Base-Backbone interact. energy: -0.002
local terms energy: -153.319439
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -550.727333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.727333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.227959 (E_RNA)
where:
Base-Base interactions energy: -395.293
where: short stacking energy: -154.623
Base-Backbone interact. energy: -0.002
local terms energy: -156.022113
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -542.210766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.210766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.471522 (E_RNA)
where:
Base-Base interactions energy: -391.976
where: short stacking energy: -152.659
Base-Backbone interact. energy: -0.122
local terms energy: -150.373136
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -543.199518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.199518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.262560 (E_RNA)
where:
Base-Base interactions energy: -392.242
where: short stacking energy: -152.789
Base-Backbone interact. energy: 0.703
local terms energy: -152.100250
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -50.701
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -528.258791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.258791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.401506 (E_RNA)
where:
Base-Base interactions energy: -378.956
where: short stacking energy: -149.500
Base-Backbone interact. energy: -0.170
local terms energy: -149.274566
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -47.460
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: 7, replica: 3
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -519.148836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.148836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.821008 (E_RNA)
where:
Base-Base interactions energy: -367.143
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.002
local terms energy: -152.676094
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -45.149
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -512.133709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.133709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.461441 (E_RNA)
where:
Base-Base interactions energy: -373.998
where: short stacking energy: -143.427
Base-Backbone interact. energy: -0.001
local terms energy: -138.462326
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -22.500
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -476.857110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.857110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.429034 (E_RNA)
where:
Base-Base interactions energy: -362.945
where: short stacking energy: -134.146
Base-Backbone interact. energy: -0.329
local terms energy: -114.154720
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -40.540
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: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -479.151272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.816988 (E_RNA)
where:
Base-Base interactions energy: -355.101
where: short stacking energy: -129.878
Base-Backbone interact. energy: -0.017
local terms energy: -124.698838
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -15.096
tors. eta vs tors. theta energy: -40.572
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -565.756126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.756126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.986975 (E_RNA)
where:
Base-Base interactions energy: -404.190
where: short stacking energy: -160.253
Base-Backbone interact. energy: -0.241
local terms energy: -161.555844
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -46.700
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: 6
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -563.866668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.866668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.057769 (E_RNA)
where:
Base-Base interactions energy: -408.308
where: short stacking energy: -164.370
Base-Backbone interact. energy: -0.001
local terms energy: -155.748133
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -50.643
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: 413
Temperature: 1.000000
Total energy: -557.793398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.793398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.033482 (E_RNA)
where:
Base-Base interactions energy: -395.434
where: short stacking energy: -155.768
Base-Backbone interact. energy: -0.003
local terms energy: -162.879494
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -25.668
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -544.200295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.247572 (E_RNA)
where:
Base-Base interactions energy: -388.221
where: short stacking energy: -158.382
Base-Backbone interact. energy: -0.002
local terms energy: -156.024990
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -526.292446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.292446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.410651 (E_RNA)
where:
Base-Base interactions energy: -382.323
where: short stacking energy: -156.010
Base-Backbone interact. energy: -0.003
local terms energy: -145.682580
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -47.003
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -519.448151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.448151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.685458 (E_RNA)
where:
Base-Base interactions energy: -380.240
where: short stacking energy: -152.516
Base-Backbone interact. energy: -0.003
local terms energy: -139.441778
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -15.565
tors. eta vs tors. theta energy: -46.827
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: 7, replica: 2
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -509.319441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.795138 (E_RNA)
where:
Base-Base interactions energy: -368.863
where: short stacking energy: -144.955
Base-Backbone interact. energy: -0.001
local terms energy: -140.930743
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -45.863
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -499.885404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.885404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.399068 (E_RNA)
where:
Base-Base interactions energy: -368.549
where: short stacking energy: -138.867
Base-Backbone interact. energy: -0.004
local terms energy: -131.845845
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -46.199
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: 10
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -509.592142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.592142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.936989 (E_RNA)
where:
Base-Base interactions energy: -375.064
where: short stacking energy: -141.254
Base-Backbone interact. energy: -0.009
local terms energy: -134.863590
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -478.634270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.634270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.120642 (E_RNA)
where:
Base-Base interactions energy: -345.677
where: short stacking energy: -135.495
Base-Backbone interact. energy: -0.088
local terms energy: -133.356115
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -16.943
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -42.550
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: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -566.002058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.002058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.239420 (E_RNA)
where:
Base-Base interactions energy: -400.738
where: short stacking energy: -158.633
Base-Backbone interact. energy: -0.010
local terms energy: -165.491007
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -26.665
tors. eta vs tors. theta energy: -50.010
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: 414
Temperature: 0.950000
Total energy: -549.341157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.341157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.489239 (E_RNA)
where:
Base-Base interactions energy: -400.867
where: short stacking energy: -156.292
Base-Backbone interact. energy: -0.013
local terms energy: -148.609559
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -18.110
tors. eta vs tors. theta energy: -51.634
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -549.443337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.443337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.931993 (E_RNA)
where:
Base-Base interactions energy: -390.935
where: short stacking energy: -152.605
Base-Backbone interact. energy: -0.027
local terms energy: -158.969931
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -48.149
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: 8
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -543.568768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.568768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.659004 (E_RNA)
where:
Base-Base interactions energy: -384.542
where: short stacking energy: -151.085
Base-Backbone interact. energy: -0.254
local terms energy: -158.863205
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -34.184
flat angles P-C4'-P energy: -26.707
tors. eta vs tors. theta energy: -47.834
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: 5, replica: 4
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -526.625163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.439818 (E_RNA)
where:
Base-Base interactions energy: -381.891
where: short stacking energy: -148.398
Base-Backbone interact. energy: -0.026
local terms energy: -148.865888
where:
bonds (distance) C4'-P energy: -20.282
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -520.986976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.986976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.159583 (E_RNA)
where:
Base-Base interactions energy: -391.351
where: short stacking energy: -161.618
Base-Backbone interact. energy: -0.184
local terms energy: -129.624790
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -24.324
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -43.103
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -529.162001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.162001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.378102 (E_RNA)
where:
Base-Base interactions energy: -381.112
where: short stacking energy: -151.997
Base-Backbone interact. energy: -0.295
local terms energy: -147.971321
where:
bonds (distance) C4'-P energy: -22.667
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -47.433
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -509.345442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.345442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.366704 (E_RNA)
where:
Base-Base interactions energy: -366.946
where: short stacking energy: -138.788
Base-Backbone interact. energy: -0.023
local terms energy: -142.398096
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -44.642
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -499.825994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.062000 (E_RNA)
where:
Base-Base interactions energy: -365.329
where: short stacking energy: -140.451
Base-Backbone interact. energy: 0.493
local terms energy: -135.226450
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -481.938463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.938463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.175937 (E_RNA)
where:
Base-Base interactions energy: -345.355
where: short stacking energy: -136.065
Base-Backbone interact. energy: -0.279
local terms energy: -136.541726
where:
bonds (distance) C4'-P energy: -21.167
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -23.740
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -47.250
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: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -561.136446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.454301 (E_RNA)
where:
Base-Base interactions energy: -400.291
where: short stacking energy: -165.697
Base-Backbone interact. energy: -0.041
local terms energy: -161.122141
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -49.215
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -559.964192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.964192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.775419 (E_RNA)
where:
Base-Base interactions energy: -398.839
where: short stacking energy: -156.909
Base-Backbone interact. energy: -0.283
local terms energy: -161.653599
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -51.227
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: 3, replica: 1
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -544.945238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.945238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.247360 (E_RNA)
where:
Base-Base interactions energy: -388.796
where: short stacking energy: -154.681
Base-Backbone interact. energy: -0.244
local terms energy: -156.208234
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -47.120
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: 8
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -550.047894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.047894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.472031 (E_RNA)
where:
Base-Base interactions energy: -392.099
where: short stacking energy: -154.378
Base-Backbone interact. energy: -0.001
local terms energy: -158.372138
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -48.034
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: 4
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -527.868907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.868907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.232530 (E_RNA)
where:
Base-Base interactions energy: -379.193
where: short stacking energy: -143.426
Base-Backbone interact. energy: -0.005
local terms energy: -149.034631
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -47.797
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -531.935712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.159475 (E_RNA)
where:
Base-Base interactions energy: -377.204
where: short stacking energy: -153.169
Base-Backbone interact. energy: -0.219
local terms energy: -154.736882
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -46.413
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -508.761080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.761080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.241935 (E_RNA)
where:
Base-Base interactions energy: -366.795
where: short stacking energy: -144.919
Base-Backbone interact. energy: -0.405
local terms energy: -142.041273
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -28.592
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -42.479
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: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -507.640976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.640976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.452503 (E_RNA)
where:
Base-Base interactions energy: -363.210
where: short stacking energy: -141.514
Base-Backbone interact. energy: -0.023
local terms energy: -145.219809
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -39.335
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -494.389050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.921643 (E_RNA)
where:
Base-Base interactions energy: -364.984
where: short stacking energy: -138.398
Base-Backbone interact. energy: 2.021
local terms energy: -132.225650
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -43.458
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -479.939483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.939483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.624134 (E_RNA)
where:
Base-Base interactions energy: -345.300
where: short stacking energy: -130.008
Base-Backbone interact. energy: -0.098
local terms energy: -135.353728
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -567.402644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.402644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.491331 (E_RNA)
where:
Base-Base interactions energy: -400.844
where: short stacking energy: -156.376
Base-Backbone interact. energy: -0.004
local terms energy: -166.643667
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -35.326
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -48.887
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -564.967955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.173855 (E_RNA)
where:
Base-Base interactions energy: -409.601
where: short stacking energy: -165.375
Base-Backbone interact. energy: -0.001
local terms energy: -155.572137
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -48.844
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: 416
Temperature: 1.000000
Total energy: -540.000607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.000607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.278406 (E_RNA)
where:
Base-Base interactions energy: -389.235
where: short stacking energy: -151.303
Base-Backbone interact. energy: -0.078
local terms energy: -150.965655
where:
bonds (distance) C4'-P energy: -20.211
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -548.188234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.188234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.672764 (E_RNA)
where:
Base-Base interactions energy: -395.541
where: short stacking energy: -157.165
Base-Backbone interact. energy: -0.019
local terms energy: -154.063543
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -540.901880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.901880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.178783 (E_RNA)
where:
Base-Base interactions energy: -388.209
where: short stacking energy: -154.581
Base-Backbone interact. energy: 0.387
local terms energy: -153.760985
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -26.544
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -537.524478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.524478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.820933 (E_RNA)
where:
Base-Base interactions energy: -384.047
where: short stacking energy: -153.876
Base-Backbone interact. energy: -0.001
local terms energy: -153.773714
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -515.875186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.875186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.186932 (E_RNA)
where:
Base-Base interactions energy: -378.573
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.051
local terms energy: -137.563065
where:
bonds (distance) C4'-P energy: -23.035
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -23.188
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -42.043
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -502.399816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.785826 (E_RNA)
where:
Base-Base interactions energy: -367.376
where: short stacking energy: -137.497
Base-Backbone interact. energy: -0.003
local terms energy: -135.406714
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -19.895
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -43.040
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -460.602047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.602047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.782273 (E_RNA)
where:
Base-Base interactions energy: -339.957
where: short stacking energy: -132.679
Base-Backbone interact. energy: -0.050
local terms energy: -131.774785
where:
bonds (distance) C4'-P energy: -17.793
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -27.727
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -36.961
Dist. restrs. and SS energy: 11.180 (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: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -492.947213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.947213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.381994 (E_RNA)
where:
Base-Base interactions energy: -356.384
where: short stacking energy: -137.240
Base-Backbone interact. energy: -0.009
local terms energy: -136.989161
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -25.224
flat angles C4'-P-C4' energy: -25.606
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -44.558
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -565.568501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.568501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.617544 (E_RNA)
where:
Base-Base interactions energy: -402.360
where: short stacking energy: -158.244
Base-Backbone interact. energy: 0.651
local terms energy: -163.909108
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -50.085
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -559.127948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.127948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.463179 (E_RNA)
where:
Base-Base interactions energy: -391.970
where: short stacking energy: -160.646
Base-Backbone interact. energy: -0.003
local terms energy: -167.748393
where:
bonds (distance) C4'-P energy: -27.446
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -530.223265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.275058 (E_RNA)
where:
Base-Base interactions energy: -381.397
where: short stacking energy: -145.306
Base-Backbone interact. energy: -0.205
local terms energy: -148.673106
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -29.919
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -547.076444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.435949 (E_RNA)
where:
Base-Base interactions energy: -386.117
where: short stacking energy: -155.128
Base-Backbone interact. energy: -0.005
local terms energy: -161.370052
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -49.923
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -528.011954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.011954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.534295 (E_RNA)
where:
Base-Base interactions energy: -380.356
where: short stacking energy: -150.108
Base-Backbone interact. energy: -0.003
local terms energy: -148.958548
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -17.508
tors. eta vs tors. theta energy: -45.071
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -526.614003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.614003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.566182 (E_RNA)
where:
Base-Base interactions energy: -384.392
where: short stacking energy: -151.321
Base-Backbone interact. energy: -0.007
local terms energy: -143.166673
where:
bonds (distance) C4'-P energy: -21.534
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -27.273
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -48.121
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: 7, replica: 3
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -525.279862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.375432 (E_RNA)
where:
Base-Base interactions energy: -374.073
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.131
local terms energy: -151.170831
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -42.201
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: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -517.478284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.478284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.907654 (E_RNA)
where:
Base-Base interactions energy: -373.638
where: short stacking energy: -144.590
Base-Backbone interact. energy: -0.296
local terms energy: -143.973952
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -23.661
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -43.147
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -493.244428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.244428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.952656 (E_RNA)
where:
Base-Base interactions energy: -359.821
where: short stacking energy: -139.797
Base-Backbone interact. energy: -0.280
local terms energy: -133.852347
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -45.297
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: 10, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -495.113393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.113393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.679532 (E_RNA)
where:
Base-Base interactions energy: -360.616
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.013
local terms energy: -135.050578
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -21.158
flat angles C4'-P-C4' energy: -25.234
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -45.192
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: 1, replica: 6
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -565.468278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.865723 (E_RNA)
where:
Base-Base interactions energy: -402.722
where: short stacking energy: -159.019
Base-Backbone interact. energy: -0.021
local terms energy: -163.122604
where:
bonds (distance) C4'-P energy: -28.943
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -49.154
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: 2, replica: 9
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -554.818687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.818687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.876779 (E_RNA)
where:
Base-Base interactions energy: -398.638
where: short stacking energy: -155.566
Base-Backbone interact. energy: -0.002
local terms energy: -156.237352
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -35.974
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -50.193
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -556.242723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.242723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.393286 (E_RNA)
where:
Base-Base interactions energy: -392.055
where: short stacking energy: -154.797
Base-Backbone interact. energy: -0.003
local terms energy: -164.735956
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -49.876
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -541.848090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.848090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.411190 (E_RNA)
where:
Base-Base interactions energy: -392.559
where: short stacking energy: -159.719
Base-Backbone interact. energy: -0.005
local terms energy: -149.847304
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -47.895
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: 5, replica: 1
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -539.218461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.218461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.665306 (E_RNA)
where:
Base-Base interactions energy: -388.166
where: short stacking energy: -152.228
Base-Backbone interact. energy: -0.159
local terms energy: -151.340495
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -23.450
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -51.679
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -527.943933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.943933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.977023 (E_RNA)
where:
Base-Base interactions energy: -377.498
where: short stacking energy: -149.394
Base-Backbone interact. energy: -0.082
local terms energy: -150.397155
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -45.924
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: 7, replica: 3
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -514.038886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.038886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.547081 (E_RNA)
where:
Base-Base interactions energy: -373.970
where: short stacking energy: -150.834
Base-Backbone interact. energy: -0.003
local terms energy: -140.573595
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -27.657
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -44.395
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -502.855795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.855795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.428908 (E_RNA)
where:
Base-Base interactions energy: -375.669
where: short stacking energy: -152.159
Base-Backbone interact. energy: -0.053
local terms energy: -127.707001
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -44.294
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: 9, replica: 5
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -519.949172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.949172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.300471 (E_RNA)
where:
Base-Base interactions energy: -381.913
where: short stacking energy: -147.732
Base-Backbone interact. energy: -0.002
local terms energy: -138.386040
where:
bonds (distance) C4'-P energy: -19.295
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -46.390
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: 10, replica: 7
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -499.181944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.832583 (E_RNA)
where:
Base-Base interactions energy: -360.350
where: short stacking energy: -135.471
Base-Backbone interact. energy: -0.127
local terms energy: -139.355802
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -21.313
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -44.530
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: 1, replica: 6
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -568.773212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.872133 (E_RNA)
where:
Base-Base interactions energy: -405.617
where: short stacking energy: -164.816
Base-Backbone interact. energy: -0.002
local terms energy: -164.675746
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -28.284
tors. eta vs tors. theta energy: -50.784
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -557.658560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.701486 (E_RNA)
where:
Base-Base interactions energy: -396.591
where: short stacking energy: -154.282
Base-Backbone interact. energy: -0.004
local terms energy: -162.142539
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -553.028141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.028141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.256891 (E_RNA)
where:
Base-Base interactions energy: -388.921
where: short stacking energy: -157.595
Base-Backbone interact. energy: -0.128
local terms energy: -164.208089
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -50.613
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -549.981151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.981151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.172315 (E_RNA)
where:
Base-Base interactions energy: -392.388
where: short stacking energy: -157.114
Base-Backbone interact. energy: -0.001
local terms energy: -157.782970
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -49.077
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -535.825648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.825648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.260389 (E_RNA)
where:
Base-Base interactions energy: -379.519
where: short stacking energy: -150.530
Base-Backbone interact. energy: -0.289
local terms energy: -157.496512
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -534.313699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.313699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.702926 (E_RNA)
where:
Base-Base interactions energy: -383.881
where: short stacking energy: -150.789
Base-Backbone interact. energy: -0.009
local terms energy: -150.812439
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -42.310
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: 3
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -511.812287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.812287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.176568 (E_RNA)
where:
Base-Base interactions energy: -371.043
where: short stacking energy: -144.812
Base-Backbone interact. energy: -0.002
local terms energy: -141.132227
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -17.455
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -513.646634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.646634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.918021 (E_RNA)
where:
Base-Base interactions energy: -367.006
where: short stacking energy: -141.553
Base-Backbone interact. energy: -0.003
local terms energy: -146.908304
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -29.847
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -47.369
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: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -488.407495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.407495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.936801 (E_RNA)
where:
Base-Base interactions energy: -362.239
where: short stacking energy: -140.840
Base-Backbone interact. energy: -0.009
local terms energy: -127.689450
where:
bonds (distance) C4'-P energy: -15.454
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -40.786
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: 10, replica: 7
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -475.881922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.881922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.288930 (E_RNA)
where:
Base-Base interactions energy: -351.233
where: short stacking energy: -131.470
Base-Backbone interact. energy: -0.103
local terms energy: -124.951959
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -26.968
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -37.204
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -562.964530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.964530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.138288 (E_RNA)
where:
Base-Base interactions energy: -409.727
where: short stacking energy: -162.719
Base-Backbone interact. energy: -0.014
local terms energy: -154.528260
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -50.103
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -571.091662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.091662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.435358 (E_RNA)
where:
Base-Base interactions energy: -398.393
where: short stacking energy: -159.534
Base-Backbone interact. energy: -0.000
local terms energy: -173.042408
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -47.925
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -552.492511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.555420 (E_RNA)
where:
Base-Base interactions energy: -390.738
where: short stacking energy: -152.617
Base-Backbone interact. energy: -0.002
local terms energy: -161.815633
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -549.774800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.774800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.889957 (E_RNA)
where:
Base-Base interactions energy: -396.074
where: short stacking energy: -152.102
Base-Backbone interact. energy: -0.383
local terms energy: -153.433585
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -527.489645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.489645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.807505 (E_RNA)
where:
Base-Base interactions energy: -382.682
where: short stacking energy: -148.762
Base-Backbone interact. energy: -0.390
local terms energy: -144.735637
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -21.345
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -518.543607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.543607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.202838 (E_RNA)
where:
Base-Base interactions energy: -366.481
where: short stacking energy: -135.537
Base-Backbone interact. energy: -0.100
local terms energy: -152.621549
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -45.023
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: 7, replica: 5
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -520.853444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.853444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.930945 (E_RNA)
where:
Base-Base interactions energy: -381.294
where: short stacking energy: -149.068
Base-Backbone interact. energy: -0.119
local terms energy: -139.517871
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -46.190
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: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -503.370609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.370609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.190523 (E_RNA)
where:
Base-Base interactions energy: -367.589
where: short stacking energy: -143.729
Base-Backbone interact. energy: -0.096
local terms energy: -136.506190
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -42.618
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: 7
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -488.033591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.033591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.567135 (E_RNA)
where:
Base-Base interactions energy: -352.672
where: short stacking energy: -127.968
Base-Backbone interact. energy: 0.234
local terms energy: -136.128846
where:
bonds (distance) C4'-P energy: -22.377
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -44.015
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: 420
Temperature: 1.350000
Total energy: -481.862242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.862242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.878349 (E_RNA)
where:
Base-Base interactions energy: -358.676
where: short stacking energy: -138.354
Base-Backbone interact. energy: -0.078
local terms energy: -128.124225
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -40.780
Dist. restrs. and SS energy: 5.016 (S_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: -555.407186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.407186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.539923 (E_RNA)
where:
Base-Base interactions energy: -393.894
where: short stacking energy: -159.730
Base-Backbone interact. energy: -0.022
local terms energy: -162.012776
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -47.391
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -556.598390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.598390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.780002 (E_RNA)
where:
Base-Base interactions energy: -396.703
where: short stacking energy: -153.945
Base-Backbone interact. energy: -0.006
local terms energy: -160.070826
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -28.030
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -553.404638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.404638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.504100 (E_RNA)
where:
Base-Base interactions energy: -397.492
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.123
local terms energy: -155.888743
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -25.214
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -51.303
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -548.547956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.547956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.782030 (E_RNA)
where:
Base-Base interactions energy: -388.517
where: short stacking energy: -148.078
Base-Backbone interact. energy: -0.047
local terms energy: -160.218486
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -49.581
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -532.471186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.471186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.675725 (E_RNA)
where:
Base-Base interactions energy: -383.328
where: short stacking energy: -148.190
Base-Backbone interact. energy: -0.005
local terms energy: -149.342863
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -27.564
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -534.352499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.352499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.599388 (E_RNA)
where:
Base-Base interactions energy: -383.532
where: short stacking energy: -157.855
Base-Backbone interact. energy: -0.006
local terms energy: -151.060924
where:
bonds (distance) C4'-P energy: -22.016
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -47.938
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: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -506.439646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.439646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.890040 (E_RNA)
where:
Base-Base interactions energy: -369.570
where: short stacking energy: -138.578
Base-Backbone interact. energy: -0.020
local terms energy: -137.300256
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -18.859
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -19.569
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -510.976876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.976876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.055695 (E_RNA)
where:
Base-Base interactions energy: -370.570
where: short stacking energy: -148.082
Base-Backbone interact. energy: -0.001
local terms energy: -141.485116
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -44.473
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: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -503.027886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.027886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.242734 (E_RNA)
where:
Base-Base interactions energy: -363.488
where: short stacking energy: -138.524
Base-Backbone interact. energy: -0.218
local terms energy: -139.537273
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -44.770
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -473.616293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.050392 (E_RNA)
where:
Base-Base interactions energy: -339.788
where: short stacking energy: -134.260
Base-Backbone interact. energy: -0.005
local terms energy: -135.257287
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -14.772
tors. eta vs tors. theta energy: -37.105
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: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -564.450467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.450467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.702366 (E_RNA)
where:
Base-Base interactions energy: -405.437
where: short stacking energy: -165.722
Base-Backbone interact. energy: -0.001
local terms energy: -160.921038
where:
bonds (distance) C4'-P energy: -23.509
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -50.423
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -558.879571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.879571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.966383 (E_RNA)
where:
Base-Base interactions energy: -393.019
where: short stacking energy: -155.327
Base-Backbone interact. energy: -0.018
local terms energy: -165.929657
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -33.700
flat angles P-C4'-P energy: -26.370
tors. eta vs tors. theta energy: -48.540
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: 9
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -549.497549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.497549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.693119 (E_RNA)
where:
Base-Base interactions energy: -394.656
where: short stacking energy: -156.945
Base-Backbone interact. energy: -0.007
local terms energy: -155.030790
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -52.063
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -548.913458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.913458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.063253 (E_RNA)
where:
Base-Base interactions energy: -392.405
where: short stacking energy: -153.742
Base-Backbone interact. energy: -0.007
local terms energy: -157.287836
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -27.413
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -539.892367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.047244 (E_RNA)
where:
Base-Base interactions energy: -392.060
where: short stacking energy: -155.845
Base-Backbone interact. energy: -0.002
local terms energy: -147.985746
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -10.295
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -28.207
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -527.953594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.953594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.222797 (E_RNA)
where:
Base-Base interactions energy: -378.856
where: short stacking energy: -152.022
Base-Backbone interact. energy: 0.066
local terms energy: -149.433122
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -23.875
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -45.261
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -522.760649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.760649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.273089 (E_RNA)
where:
Base-Base interactions energy: -370.194
where: short stacking energy: -147.387
Base-Backbone interact. energy: -0.582
local terms energy: -152.498041
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -46.319
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: 1
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -505.967718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.967718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.294752 (E_RNA)
where:
Base-Base interactions energy: -374.158
where: short stacking energy: -145.419
Base-Backbone interact. energy: -0.008
local terms energy: -132.759779
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -47.525
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -487.053906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.053906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.475950 (E_RNA)
where:
Base-Base interactions energy: -361.613
where: short stacking energy: -134.245
Base-Backbone interact. energy: -0.613
local terms energy: -125.250036
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -11.316
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -485.059736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.059736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.545797 (E_RNA)
where:
Base-Base interactions energy: -347.119
where: short stacking energy: -130.178
Base-Backbone interact. energy: 0.235
local terms energy: -138.661060
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -42.514
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: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -563.652401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.652401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.773002 (E_RNA)
where:
Base-Base interactions energy: -397.432
where: short stacking energy: -159.843
Base-Backbone interact. energy: -0.003
local terms energy: -170.181805
where:
bonds (distance) C4'-P energy: -27.881
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -27.455
tors. eta vs tors. theta energy: -51.310
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.844 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -559.039700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.039700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.054249 (E_RNA)
where:
Base-Base interactions energy: -397.803
where: short stacking energy: -154.524
Base-Backbone interact. energy: -0.001
local terms energy: -161.249882
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -49.172
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: 3, replica: 9
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -548.968515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.968515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.167411 (E_RNA)
where:
Base-Base interactions energy: -390.821
where: short stacking energy: -154.497
Base-Backbone interact. energy: -0.001
local terms energy: -158.345802
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -44.642
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: 423
Temperature: 1.050000
Total energy: -536.765452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.765452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.018981 (E_RNA)
where:
Base-Base interactions energy: -385.190
where: short stacking energy: -151.837
Base-Backbone interact. energy: 0.308
local terms energy: -152.136159
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -45.742
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -532.275679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.275679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.975363 (E_RNA)
where:
Base-Base interactions energy: -377.021
where: short stacking energy: -149.291
Base-Backbone interact. energy: -0.006
local terms energy: -156.590529
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -523.046140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.756845 (E_RNA)
where:
Base-Base interactions energy: -362.656
where: short stacking energy: -144.993
Base-Backbone interact. energy: -0.170
local terms energy: -160.931009
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -27.110
tors. eta vs tors. theta energy: -47.256
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: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -503.164323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.164323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.386946 (E_RNA)
where:
Base-Base interactions energy: -364.662
where: short stacking energy: -142.881
Base-Backbone interact. energy: -0.003
local terms energy: -138.722429
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -504.651246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.651246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.031054 (E_RNA)
where:
Base-Base interactions energy: -365.660
where: short stacking energy: -140.421
Base-Backbone interact. energy: -0.003
local terms energy: -139.368090
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -44.540
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: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -493.483393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.483393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.860378 (E_RNA)
where:
Base-Base interactions energy: -364.455
where: short stacking energy: -141.434
Base-Backbone interact. energy: -0.019
local terms energy: -129.386290
where:
bonds (distance) C4'-P energy: -21.821
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -23.532
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -43.347
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -491.025944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.106353 (E_RNA)
where:
Base-Base interactions energy: -348.651
where: short stacking energy: -134.905
Base-Backbone interact. energy: 0.817
local terms energy: -143.272400
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -43.192
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: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -567.545378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.545378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.769216 (E_RNA)
where:
Base-Base interactions energy: -399.953
where: short stacking energy: -157.249
Base-Backbone interact. energy: -0.002
local terms energy: -167.814218
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -31.331
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -560.534097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.695066 (E_RNA)
where:
Base-Base interactions energy: -405.449
where: short stacking energy: -158.247
Base-Backbone interact. energy: -0.001
local terms energy: -155.673260
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -538.409820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.409820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.491284 (E_RNA)
where:
Base-Base interactions energy: -394.037
where: short stacking energy: -152.196
Base-Backbone interact. energy: -0.007
local terms energy: -144.447211
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -44.900
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -545.046223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.251319 (E_RNA)
where:
Base-Base interactions energy: -396.340
where: short stacking energy: -158.002
Base-Backbone interact. energy: 0.469
local terms energy: -149.380242
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -27.192
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -45.210
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: 5
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -526.934171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.934171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.476427 (E_RNA)
where:
Base-Base interactions energy: -379.138
where: short stacking energy: -152.882
Base-Backbone interact. energy: -0.041
local terms energy: -148.508102
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -531.302506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.389673 (E_RNA)
where:
Base-Base interactions energy: -388.044
where: short stacking energy: -156.386
Base-Backbone interact. energy: -0.001
local terms energy: -144.369021
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -18.966
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -47.862
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -527.741838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.741838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.069571 (E_RNA)
where:
Base-Base interactions energy: -386.160
where: short stacking energy: -151.114
Base-Backbone interact. energy: -0.002
local terms energy: -141.906707
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -46.801
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: 7
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -511.585307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.585307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.762686 (E_RNA)
where:
Base-Base interactions energy: -373.338
where: short stacking energy: -142.945
Base-Backbone interact. energy: -0.001
local terms energy: -138.424144
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -46.451
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -515.796715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.796715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.337254 (E_RNA)
where:
Base-Base interactions energy: -384.513
where: short stacking energy: -145.473
Base-Backbone interact. energy: -0.015
local terms energy: -131.809699
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -13.353
flat angles C4'-P-C4' energy: -27.602
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -43.905
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -483.188873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.188873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.390264 (E_RNA)
where:
Base-Base interactions energy: -342.658
where: short stacking energy: -135.093
Base-Backbone interact. energy: -0.328
local terms energy: -140.404244
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -11.942
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -42.716
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: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -562.731212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.731212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.743947 (E_RNA)
where:
Base-Base interactions energy: -405.611
where: short stacking energy: -163.881
Base-Backbone interact. energy: -0.042
local terms energy: -157.091452
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -48.914
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: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -547.336239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.336239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.633878 (E_RNA)
where:
Base-Base interactions energy: -393.345
where: short stacking energy: -155.002
Base-Backbone interact. energy: -0.002
local terms energy: -154.286365
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -542.337235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.610441 (E_RNA)
where:
Base-Base interactions energy: -387.374
where: short stacking energy: -154.378
Base-Backbone interact. energy: -0.012
local terms energy: -155.667091
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -49.496
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -537.142332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.142332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.483400 (E_RNA)
where:
Base-Base interactions energy: -386.137
where: short stacking energy: -153.869
Base-Backbone interact. energy: -0.576
local terms energy: -150.770534
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -50.767
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: 5, replica: 9
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -537.554420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.554420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.143178 (E_RNA)
where:
Base-Base interactions energy: -393.851
where: short stacking energy: -156.743
Base-Backbone interact. energy: -0.486
local terms energy: -143.805747
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -24.870
flat angles P-C4'-P energy: -27.749
tors. eta vs tors. theta energy: -47.539
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: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -527.846843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.846843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.621366 (E_RNA)
where:
Base-Base interactions energy: -375.262
where: short stacking energy: -152.595
Base-Backbone interact. energy: -0.021
local terms energy: -153.337963
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -517.437758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.437758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.678126 (E_RNA)
where:
Base-Base interactions energy: -369.382
where: short stacking energy: -143.177
Base-Backbone interact. energy: 1.357
local terms energy: -149.652962
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -43.665
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: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -509.502174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.502174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.996411 (E_RNA)
where:
Base-Base interactions energy: -358.502
where: short stacking energy: -144.349
Base-Backbone interact. energy: -0.004
local terms energy: -151.490367
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -495.712491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.712491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.535540 (E_RNA)
where:
Base-Base interactions energy: -360.876
where: short stacking energy: -143.101
Base-Backbone interact. energy: -0.172
local terms energy: -135.487225
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -491.563127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.563127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.790390 (E_RNA)
where:
Base-Base interactions energy: -361.659
where: short stacking energy: -142.508
Base-Backbone interact. energy: -0.002
local terms energy: -130.129631
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -19.525
flat angles C4'-P-C4' energy: -28.592
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -568.719592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.719592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.794449 (E_RNA)
where:
Base-Base interactions energy: -408.397
where: short stacking energy: -166.352
Base-Backbone interact. energy: -0.006
local terms energy: -160.391327
where:
bonds (distance) C4'-P energy: -31.580
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -49.868
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -557.540806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.027426 (E_RNA)
where:
Base-Base interactions energy: -397.894
where: short stacking energy: -154.710
Base-Backbone interact. energy: -0.011
local terms energy: -160.121815
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -47.195
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: 3, replica: 5
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -549.422316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.522790 (E_RNA)
where:
Base-Base interactions energy: -388.823
where: short stacking energy: -153.300
Base-Backbone interact. energy: -0.156
local terms energy: -160.543454
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -49.861
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: 4
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -543.504222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.504222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.589711 (E_RNA)
where:
Base-Base interactions energy: -385.658
where: short stacking energy: -151.767
Base-Backbone interact. energy: -0.006
local terms energy: -157.925640
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -44.248
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: 5, replica: 9
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -543.862274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.400252 (E_RNA)
where:
Base-Base interactions energy: -397.000
where: short stacking energy: -157.792
Base-Backbone interact. energy: -0.008
local terms energy: -147.391996
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -47.548
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -516.075141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.075141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.239533 (E_RNA)
where:
Base-Base interactions energy: -373.417
where: short stacking energy: -143.560
Base-Backbone interact. energy: -0.001
local terms energy: -142.822340
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -44.421
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -518.720272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.720272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.666866 (E_RNA)
where:
Base-Base interactions energy: -380.476
where: short stacking energy: -145.767
Base-Backbone interact. energy: -0.004
local terms energy: -139.187694
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -14.834
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -47.672
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: 8, replica: 10
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -508.656486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.656486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.106436 (E_RNA)
where:
Base-Base interactions energy: -369.217
where: short stacking energy: -141.160
Base-Backbone interact. energy: -0.019
local terms energy: -139.870109
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -43.831
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: 9, replica: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -497.976568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.976568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.709813 (E_RNA)
where:
Base-Base interactions energy: -363.413
where: short stacking energy: -133.247
Base-Backbone interact. energy: -0.354
local terms energy: -136.055016
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -40.742
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -488.441963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.441963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.991323 (E_RNA)
where:
Base-Base interactions energy: -358.596
where: short stacking energy: -141.869
Base-Backbone interact. energy: -0.008
local terms energy: -130.387925
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -41.991
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -564.275560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.275560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.556966 (E_RNA)
where:
Base-Base interactions energy: -406.848
where: short stacking energy: -164.171
Base-Backbone interact. energy: -0.002
local terms energy: -157.706853
where:
bonds (distance) C4'-P energy: -23.612
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -51.454
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: 5
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -554.937099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.108977 (E_RNA)
where:
Base-Base interactions energy: -390.867
where: short stacking energy: -155.440
Base-Backbone interact. energy: -0.240
local terms energy: -164.001685
where:
bonds (distance) C4'-P energy: -31.205
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -48.085
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: 2
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -548.311353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.311353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.591674 (E_RNA)
where:
Base-Base interactions energy: -397.015
where: short stacking energy: -155.110
Base-Backbone interact. energy: -0.003
local terms energy: -151.573967
where:
bonds (distance) C4'-P energy: -28.724
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -24.907
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -50.353
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: 9
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -543.372574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.372574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.529894 (E_RNA)
where:
Base-Base interactions energy: -386.947
where: short stacking energy: -148.457
Base-Backbone interact. energy: -0.004
local terms energy: -156.578481
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -48.485
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: 4
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -540.122876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.352387 (E_RNA)
where:
Base-Base interactions energy: -386.780
where: short stacking energy: -149.001
Base-Backbone interact. energy: -0.001
local terms energy: -154.644827
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -33.862
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -47.830
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -531.738440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.738440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.315299 (E_RNA)
where:
Base-Base interactions energy: -375.107
where: short stacking energy: -147.205
Base-Backbone interact. energy: -0.009
local terms energy: -157.199687
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -48.981
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: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -521.243461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.243461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.377386 (E_RNA)
where:
Base-Base interactions energy: -381.431
where: short stacking energy: -153.938
Base-Backbone interact. energy: -0.001
local terms energy: -139.944790
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -46.153
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: 8, replica: 7
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -500.879410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.879410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.061848 (E_RNA)
where:
Base-Base interactions energy: -371.338
where: short stacking energy: -145.566
Base-Backbone interact. energy: 0.522
local terms energy: -130.506840
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -43.908
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -492.798702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.798702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.416981 (E_RNA)
where:
Base-Base interactions energy: -360.837
where: short stacking energy: -143.004
Base-Backbone interact. energy: -0.005
local terms energy: -132.575001
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -44.958
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -485.759911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.759911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.775840 (E_RNA)
where:
Base-Base interactions energy: -335.862
where: short stacking energy: -128.653
Base-Backbone interact. energy: -0.023
local terms energy: -151.890713
where:
bonds (distance) C4'-P energy: -32.047
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -556.186585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.186585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.378739 (E_RNA)
where:
Base-Base interactions energy: -397.349
where: short stacking energy: -159.745
Base-Backbone interact. energy: -0.002
local terms energy: -159.027482
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -47.027
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: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -552.911329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.911329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.079016 (E_RNA)
where:
Base-Base interactions energy: -395.323
where: short stacking energy: -153.704
Base-Backbone interact. energy: -0.050
local terms energy: -157.950618
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -548.103448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.103448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.460141 (E_RNA)
where:
Base-Base interactions energy: -388.054
where: short stacking energy: -153.266
Base-Backbone interact. energy: -0.006
local terms energy: -160.400394
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -537.480682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.480682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.878227 (E_RNA)
where:
Base-Base interactions energy: -381.362
where: short stacking energy: -146.809
Base-Backbone interact. energy: -0.009
local terms energy: -156.507700
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -46.544
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: 3
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -538.560188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.560188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.741462 (E_RNA)
where:
Base-Base interactions energy: -384.452
where: short stacking energy: -152.903
Base-Backbone interact. energy: -0.157
local terms energy: -154.133019
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -48.129
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: 4
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -520.103491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.103491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.691508 (E_RNA)
where:
Base-Base interactions energy: -361.499
where: short stacking energy: -141.932
Base-Backbone interact. energy: -0.028
local terms energy: -159.164779
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -46.779
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: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -515.254370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.254370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.360028 (E_RNA)
where:
Base-Base interactions energy: -362.981
where: short stacking energy: -133.882
Base-Backbone interact. energy: -0.187
local terms energy: -152.191668
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -45.599
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -503.890928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.890928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.386734 (E_RNA)
where:
Base-Base interactions energy: -361.856
where: short stacking energy: -140.800
Base-Backbone interact. energy: -0.108
local terms energy: -142.422469
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -43.369
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -515.299137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.817656 (E_RNA)
where:
Base-Base interactions energy: -369.359
where: short stacking energy: -145.939
Base-Backbone interact. energy: -0.003
local terms energy: -146.454875
where:
bonds (distance) C4'-P energy: -21.688
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -44.354
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -471.714927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.714927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.211866 (E_RNA)
where:
Base-Base interactions energy: -340.001
where: short stacking energy: -131.596
Base-Backbone interact. energy: -0.112
local terms energy: -132.245104
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -36.861
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -568.124594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.124594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.311916 (E_RNA)
where:
Base-Base interactions energy: -404.234
where: short stacking energy: -155.183
Base-Backbone interact. energy: -0.155
local terms energy: -163.923139
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -48.973
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: 9
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -547.564289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.564289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.600017 (E_RNA)
where:
Base-Base interactions energy: -396.337
where: short stacking energy: -152.285
Base-Backbone interact. energy: -0.000
local terms energy: -151.262998
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -29.225
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -46.631
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: 3, replica: 5
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -546.201737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.224586 (E_RNA)
where:
Base-Base interactions energy: -391.995
where: short stacking energy: -156.707
Base-Backbone interact. energy: -0.004
local terms energy: -154.225945
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -46.983
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -546.167150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.167150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.538229 (E_RNA)
where:
Base-Base interactions energy: -385.344
where: short stacking energy: -154.196
Base-Backbone interact. energy: -0.314
local terms energy: -160.880269
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -24.898
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -49.205
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: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -527.065338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.065338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.232974 (E_RNA)
where:
Base-Base interactions energy: -372.865
where: short stacking energy: -142.572
Base-Backbone interact. energy: -0.007
local terms energy: -154.360407
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -45.059
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -517.953853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.953853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.783980 (E_RNA)
where:
Base-Base interactions energy: -367.622
where: short stacking energy: -144.326
Base-Backbone interact. energy: -0.494
local terms energy: -151.914831
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -46.123
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -503.676188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.676188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.185627 (E_RNA)
where:
Base-Base interactions energy: -366.757
where: short stacking energy: -135.997
Base-Backbone interact. energy: -0.142
local terms energy: -137.286653
where:
bonds (distance) C4'-P energy: -26.867
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -38.802
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -512.335833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.335833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.053118 (E_RNA)
where:
Base-Base interactions energy: -382.959
where: short stacking energy: -154.581
Base-Backbone interact. energy: -0.008
local terms energy: -130.250561
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -504.057385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.593211 (E_RNA)
where:
Base-Base interactions energy: -362.101
where: short stacking energy: -136.085
Base-Backbone interact. energy: -0.570
local terms energy: -141.922543
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -24.352
flat angles P-C4'-P energy: -17.883
tors. eta vs tors. theta energy: -41.216
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -481.453397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.453397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.193716 (E_RNA)
where:
Base-Base interactions energy: -349.897
where: short stacking energy: -133.858
Base-Backbone interact. energy: -0.005
local terms energy: -132.291765
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -44.695
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: 1, replica: 9
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -558.819753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.819753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.966046 (E_RNA)
where:
Base-Base interactions energy: -393.186
where: short stacking energy: -153.612
Base-Backbone interact. energy: -0.048
local terms energy: -165.731412
where:
bonds (distance) C4'-P energy: -31.735
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -45.103
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: 6
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -558.986112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.065200 (E_RNA)
where:
Base-Base interactions energy: -397.863
where: short stacking energy: -159.876
Base-Backbone interact. energy: -0.005
local terms energy: -161.197598
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -33.656
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -547.237016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.237016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.377662 (E_RNA)
where:
Base-Base interactions energy: -390.895
where: short stacking energy: -154.575
Base-Backbone interact. energy: -0.004
local terms energy: -156.478990
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -46.928
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -548.366733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.366733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.727935 (E_RNA)
where:
Base-Base interactions energy: -389.016
where: short stacking energy: -153.026
Base-Backbone interact. energy: -0.001
local terms energy: -159.711275
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -44.389
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -532.960065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.372640 (E_RNA)
where:
Base-Base interactions energy: -388.049
where: short stacking energy: -153.802
Base-Backbone interact. energy: -0.004
local terms energy: -145.319539
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -45.614
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: 4
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -523.402774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.826763 (E_RNA)
where:
Base-Base interactions energy: -387.867
where: short stacking energy: -156.560
Base-Backbone interact. energy: -0.125
local terms energy: -135.834993
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -25.451
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -512.953668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.953668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.623568 (E_RNA)
where:
Base-Base interactions energy: -366.553
where: short stacking energy: -141.637
Base-Backbone interact. energy: -0.001
local terms energy: -147.297022
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -513.991755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.991755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.377308 (E_RNA)
where:
Base-Base interactions energy: -377.863
where: short stacking energy: -147.573
Base-Backbone interact. energy: 0.164
local terms energy: -138.658519
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -43.398
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -504.079411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.079411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.291335 (E_RNA)
where:
Base-Base interactions energy: -358.637
where: short stacking energy: -134.898
Base-Backbone interact. energy: -0.264
local terms energy: -145.390087
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -24.462
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -41.887
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -470.052888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.052888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.937372 (E_RNA)
where:
Base-Base interactions energy: -341.023
where: short stacking energy: -135.553
Base-Backbone interact. energy: -0.003
local terms energy: -130.056957
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -42.266
Dist. restrs. and SS energy: 0.884 (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: 9
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -573.595148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.595148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.755998 (E_RNA)
where:
Base-Base interactions energy: -411.883
where: short stacking energy: -172.288
Base-Backbone interact. energy: -0.000
local terms energy: -161.872286
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -50.518
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: 5
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -558.264949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.264949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.644088 (E_RNA)
where:
Base-Base interactions energy: -393.441
where: short stacking energy: -157.149
Base-Backbone interact. energy: -0.003
local terms energy: -165.199687
where:
bonds (distance) C4'-P energy: -26.515
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -50.201
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: 3, replica: 6
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -539.407659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.407659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.468990 (E_RNA)
where:
Base-Base interactions energy: -393.525
where: short stacking energy: -150.812
Base-Backbone interact. energy: -0.119
local terms energy: -145.824994
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -26.919
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -43.103
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: 4, replica: 2
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -550.324372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.324372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.535624 (E_RNA)
where:
Base-Base interactions energy: -388.177
where: short stacking energy: -158.571
Base-Backbone interact. energy: -0.124
local terms energy: -162.233964
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -33.104
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -49.323
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -522.166393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.166393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.134805 (E_RNA)
where:
Base-Base interactions energy: -372.146
where: short stacking energy: -145.695
Base-Backbone interact. energy: -0.004
local terms energy: -150.984524
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -45.800
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: 4
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -531.725258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.725258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.642067 (E_RNA)
where:
Base-Base interactions energy: -380.957
where: short stacking energy: -146.902
Base-Backbone interact. energy: -0.406
local terms energy: -151.278724
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -511.259668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.885300 (E_RNA)
where:
Base-Base interactions energy: -366.525
where: short stacking energy: -149.423
Base-Backbone interact. energy: -0.129
local terms energy: -145.231300
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -505.681813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.681813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.932543 (E_RNA)
where:
Base-Base interactions energy: -370.682
where: short stacking energy: -139.536
Base-Backbone interact. energy: -0.007
local terms energy: -135.243389
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -22.946
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -504.273724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.273724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.458170 (E_RNA)
where:
Base-Base interactions energy: -376.306
where: short stacking energy: -150.235
Base-Backbone interact. energy: -0.006
local terms energy: -128.679130
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -24.901
flat angles C4'-P-C4' energy: -20.136
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -483.863452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.201750 (E_RNA)
where:
Base-Base interactions energy: -352.826
where: short stacking energy: -131.774
Base-Backbone interact. energy: -0.140
local terms energy: -131.236065
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -24.592
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -40.951
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -564.903189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.903189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.051528 (E_RNA)
where:
Base-Base interactions energy: -396.662
where: short stacking energy: -155.524
Base-Backbone interact. energy: -0.628
local terms energy: -167.761375
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -47.835
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: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -554.776623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.776623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.878573 (E_RNA)
where:
Base-Base interactions energy: -401.292
where: short stacking energy: -155.248
Base-Backbone interact. energy: -0.000
local terms energy: -153.586508
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -20.853
flat angles C4'-P-C4' energy: -34.024
flat angles P-C4'-P energy: -25.483
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -542.298715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.298715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.517077 (E_RNA)
where:
Base-Base interactions energy: -385.773
where: short stacking energy: -155.619
Base-Backbone interact. energy: -0.007
local terms energy: -156.737567
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -50.878
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -543.085940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.085940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.116377 (E_RNA)
where:
Base-Base interactions energy: -387.558
where: short stacking energy: -151.388
Base-Backbone interact. energy: -0.001
local terms energy: -155.557121
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -49.603
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: 5, replica: 4
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -527.048945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.231489 (E_RNA)
where:
Base-Base interactions energy: -380.003
where: short stacking energy: -146.008
Base-Backbone interact. energy: -0.174
local terms energy: -147.053668
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -43.939
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -528.682100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.682100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.949389 (E_RNA)
where:
Base-Base interactions energy: -376.758
where: short stacking energy: -146.930
Base-Backbone interact. energy: -0.001
local terms energy: -152.190376
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -23.731
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -47.758
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -519.378167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.378167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.458687 (E_RNA)
where:
Base-Base interactions energy: -383.332
where: short stacking energy: -151.151
Base-Backbone interact. energy: -0.001
local terms energy: -136.415179
where:
bonds (distance) C4'-P energy: -23.884
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -24.749
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -509.482725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.482725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.683679 (E_RNA)
where:
Base-Base interactions energy: -376.951
where: short stacking energy: -142.524
Base-Backbone interact. energy: -0.004
local terms energy: -132.728248
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -21.512
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: -45.341
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: 9, replica: 1
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -490.983181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.531479 (E_RNA)
where:
Base-Base interactions energy: -361.278
where: short stacking energy: -140.090
Base-Backbone interact. energy: -0.133
local terms energy: -130.120667
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -43.049
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: 10, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -483.643819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.643819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.667824 (E_RNA)
where:
Base-Base interactions energy: -348.516
where: short stacking energy: -135.534
Base-Backbone interact. energy: -0.243
local terms energy: -138.593382
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -39.960
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -567.305757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.305757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.747403 (E_RNA)
where:
Base-Base interactions energy: -405.866
where: short stacking energy: -165.495
Base-Backbone interact. energy: -0.282
local terms energy: -161.600272
where:
bonds (distance) C4'-P energy: -30.620
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -51.559
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: 2
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -571.975829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.975829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.143453 (E_RNA)
where:
Base-Base interactions energy: -409.893
where: short stacking energy: -160.933
Base-Backbone interact. energy: -0.004
local terms energy: -162.246833
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -34.713
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -50.890
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: 9
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -548.659530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.659530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.993341 (E_RNA)
where:
Base-Base interactions energy: -387.426
where: short stacking energy: -154.057
Base-Backbone interact. energy: -0.321
local terms energy: -161.313532
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -548.808490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.808490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.987936 (E_RNA)
where:
Base-Base interactions energy: -388.772
where: short stacking energy: -151.096
Base-Backbone interact. energy: -0.162
local terms energy: -160.053646
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -26.308
tors. eta vs tors. theta energy: -46.856
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: 6
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -547.236852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.236852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.417020 (E_RNA)
where:
Base-Base interactions energy: -391.752
where: short stacking energy: -153.268
Base-Backbone interact. energy: -0.001
local terms energy: -155.663760
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -50.038
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: 6, replica: 7
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -514.172762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.172762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.587377 (E_RNA)
where:
Base-Base interactions energy: -370.118
where: short stacking energy: -147.615
Base-Backbone interact. energy: -0.009
local terms energy: -144.460963
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -28.492
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -44.780
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: 3
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -507.213008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.165778 (E_RNA)
where:
Base-Base interactions energy: -378.685
where: short stacking energy: -148.519
Base-Backbone interact. energy: -0.030
local terms energy: -129.450948
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -46.899
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -492.406590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.406590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.762159 (E_RNA)
where:
Base-Base interactions energy: -360.807
where: short stacking energy: -136.611
Base-Backbone interact. energy: 0.323
local terms energy: -132.386802
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -40.424
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -517.340815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.548299 (E_RNA)
where:
Base-Base interactions energy: -379.322
where: short stacking energy: -150.897
Base-Backbone interact. energy: -0.017
local terms energy: -138.209267
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -33.953
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -49.891
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: 10, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -488.575040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.575040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.276238 (E_RNA)
where:
Base-Base interactions energy: -356.554
where: short stacking energy: -136.778
Base-Backbone interact. energy: -0.003
local terms energy: -132.874657
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -563.585663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.585663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.636097 (E_RNA)
where:
Base-Base interactions energy: -398.685
where: short stacking energy: -163.351
Base-Backbone interact. energy: -0.001
local terms energy: -164.950115
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -556.160973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.160973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.398282 (E_RNA)
where:
Base-Base interactions energy: -390.363
where: short stacking energy: -155.629
Base-Backbone interact. energy: -0.002
local terms energy: -166.033387
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -50.945
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -548.413280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.004955 (E_RNA)
where:
Base-Base interactions energy: -385.321
where: short stacking energy: -147.027
Base-Backbone interact. energy: -0.126
local terms energy: -163.737808
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -555.673066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.673066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.839035 (E_RNA)
where:
Base-Base interactions energy: -395.092
where: short stacking energy: -153.316
Base-Backbone interact. energy: -0.083
local terms energy: -160.663939
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -48.713
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: 5, replica: 7
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -531.367736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.873214 (E_RNA)
where:
Base-Base interactions energy: -388.293
where: short stacking energy: -153.852
Base-Backbone interact. energy: -0.002
local terms energy: -143.813779
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -46.193
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -540.087758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.171082 (E_RNA)
where:
Base-Base interactions energy: -383.858
where: short stacking energy: -152.403
Base-Backbone interact. energy: -0.006
local terms energy: -157.307625
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -34.624
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -49.056
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -511.672907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.672907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.954085 (E_RNA)
where:
Base-Base interactions energy: -374.108
where: short stacking energy: -145.663
Base-Backbone interact. energy: -0.018
local terms energy: -137.828090
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -25.685
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -506.557251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.764396 (E_RNA)
where:
Base-Base interactions energy: -363.582
where: short stacking energy: -135.344
Base-Backbone interact. energy: -0.706
local terms energy: -142.477141
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -21.004
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -42.017
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -509.167812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.167812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.578253 (E_RNA)
where:
Base-Base interactions energy: -372.004
where: short stacking energy: -144.874
Base-Backbone interact. energy: -0.007
local terms energy: -141.566760
where:
bonds (distance) C4'-P energy: -21.775
bonds (distance) P-C4' energy: -22.679
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -44.693
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -476.044208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.044208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.709203 (E_RNA)
where:
Base-Base interactions energy: -342.980
where: short stacking energy: -126.096
Base-Backbone interact. energy: -0.068
local terms energy: -134.825726
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -25.073
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -37.839
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -563.927588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.084635 (E_RNA)
where:
Base-Base interactions energy: -398.417
where: short stacking energy: -159.738
Base-Backbone interact. energy: -0.009
local terms energy: -165.658285
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -49.989
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: 435
Temperature: 0.950000
Total energy: -552.026155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.026155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.179094 (E_RNA)
where:
Base-Base interactions energy: -401.732
where: short stacking energy: -161.420
Base-Backbone interact. energy: -0.246
local terms energy: -150.201637
where:
bonds (distance) C4'-P energy: -28.048
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -47.144
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -543.036971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.036971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.066621 (E_RNA)
where:
Base-Base interactions energy: -385.916
where: short stacking energy: -148.747
Base-Backbone interact. energy: -0.006
local terms energy: -157.145009
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -544.421985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.421985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.541250 (E_RNA)
where:
Base-Base interactions energy: -382.156
where: short stacking energy: -152.754
Base-Backbone interact. energy: -0.045
local terms energy: -162.340062
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -543.284658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.284658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.537488 (E_RNA)
where:
Base-Base interactions energy: -386.878
where: short stacking energy: -151.216
Base-Backbone interact. energy: -0.075
local terms energy: -156.584648
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -23.763
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -50.289
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: 6
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -529.395535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.395535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.606727 (E_RNA)
where:
Base-Base interactions energy: -375.241
where: short stacking energy: -149.451
Base-Backbone interact. energy: -0.058
local terms energy: -154.307507
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -50.251
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: 3
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -505.676683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.676683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.027519 (E_RNA)
where:
Base-Base interactions energy: -360.918
where: short stacking energy: -140.123
Base-Backbone interact. energy: -0.153
local terms energy: -146.381286
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -41.505
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -514.020623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.020623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.650360 (E_RNA)
where:
Base-Base interactions energy: -364.887
where: short stacking energy: -145.422
Base-Backbone interact. energy: -0.400
local terms energy: -149.363446
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -27.402
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -487.527352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.527352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.426274 (E_RNA)
where:
Base-Base interactions energy: -354.231
where: short stacking energy: -141.582
Base-Backbone interact. energy: -0.004
local terms energy: -134.191371
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -44.487
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: 10
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -485.233215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.233215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.819661 (E_RNA)
where:
Base-Base interactions energy: -353.614
where: short stacking energy: -134.371
Base-Backbone interact. energy: -0.052
local terms energy: -132.153720
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -23.860
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -46.060
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: 1, replica: 2
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -564.684009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.684009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.696997 (E_RNA)
where:
Base-Base interactions energy: -404.817
where: short stacking energy: -161.252
Base-Backbone interact. energy: -0.066
local terms energy: -159.814244
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -48.701
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: 2, replica: 5
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -554.958184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.958184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.188518 (E_RNA)
where:
Base-Base interactions energy: -393.489
where: short stacking energy: -156.847
Base-Backbone interact. energy: -0.002
local terms energy: -162.037862
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -540.558997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.725162 (E_RNA)
where:
Base-Base interactions energy: -384.676
where: short stacking energy: -149.524
Base-Backbone interact. energy: -0.513
local terms energy: -155.536035
where:
bonds (distance) C4'-P energy: -20.120
bonds (distance) P-C4' energy: -33.682
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -49.808
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -545.062300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.062300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.474609 (E_RNA)
where:
Base-Base interactions energy: -384.840
where: short stacking energy: -157.343
Base-Backbone interact. energy: -0.001
local terms energy: -160.633204
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -553.311710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.311710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.522776 (E_RNA)
where:
Base-Base interactions energy: -396.855
where: short stacking energy: -156.137
Base-Backbone interact. energy: -0.004
local terms energy: -156.664032
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -20.104
tors. eta vs tors. theta energy: -51.487
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: 6
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -515.716846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.716846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.250843 (E_RNA)
where:
Base-Base interactions energy: -370.097
where: short stacking energy: -142.708
Base-Backbone interact. energy: -0.101
local terms energy: -146.052931
where:
bonds (distance) C4'-P energy: -27.255
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -44.618
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -512.561927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.561927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.472364 (E_RNA)
where:
Base-Base interactions energy: -371.459
where: short stacking energy: -148.084
Base-Backbone interact. energy: 0.336
local terms energy: -142.349511
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -20.262
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -47.143
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: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -508.966591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.064418 (E_RNA)
where:
Base-Base interactions energy: -372.497
where: short stacking energy: -141.348
Base-Backbone interact. energy: -0.012
local terms energy: -136.555738
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -16.933
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -26.746
tors. eta vs tors. theta energy: -46.832
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: 9, replica: 10
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -499.229861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.229861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.527466 (E_RNA)
where:
Base-Base interactions energy: -371.338
where: short stacking energy: -147.951
Base-Backbone interact. energy: -0.281
local terms energy: -127.909385
where:
bonds (distance) C4'-P energy: -16.556
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -46.933
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: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -482.631748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.631748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.741967 (E_RNA)
where:
Base-Base interactions energy: -344.857
where: short stacking energy: -134.158
Base-Backbone interact. energy: -0.002
local terms energy: -138.882762
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -43.563
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -563.091243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.091243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.351461 (E_RNA)
where:
Base-Base interactions energy: -397.529
where: short stacking energy: -152.567
Base-Backbone interact. energy: -0.001
local terms energy: -165.821354
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -36.047
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -552.735161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.735161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.046424 (E_RNA)
where:
Base-Base interactions energy: -395.577
where: short stacking energy: -154.898
Base-Backbone interact. energy: -0.096
local terms energy: -157.373649
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -25.426
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -25.241
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -539.742723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.742723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.478918 (E_RNA)
where:
Base-Base interactions energy: -388.637
where: short stacking energy: -153.935
Base-Backbone interact. energy: -0.003
local terms energy: -151.838609
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -47.017
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: 4, replica: 9
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -540.085220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.085220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.477055 (E_RNA)
where:
Base-Base interactions energy: -386.058
where: short stacking energy: -157.266
Base-Backbone interact. energy: -0.007
local terms energy: -154.959834
where:
bonds (distance) C4'-P energy: -29.562
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -539.200173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.454652 (E_RNA)
where:
Base-Base interactions energy: -382.010
where: short stacking energy: -144.288
Base-Backbone interact. energy: -0.001
local terms energy: -157.443496
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -515.974884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.974884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.120099 (E_RNA)
where:
Base-Base interactions energy: -363.549
where: short stacking energy: -140.913
Base-Backbone interact. energy: -0.002
local terms energy: -152.569341
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -48.313
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -505.598246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.598246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.802915 (E_RNA)
where:
Base-Base interactions energy: -372.306
where: short stacking energy: -141.193
Base-Backbone interact. energy: -0.015
local terms energy: -133.482026
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -23.862
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -43.314
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: 8, replica: 10
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -507.424572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.974572 (E_RNA)
where:
Base-Base interactions energy: -361.317
where: short stacking energy: -139.088
Base-Backbone interact. energy: -0.024
local terms energy: -146.633932
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -17.263
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -48.879
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -496.433107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.433107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.712568 (E_RNA)
where:
Base-Base interactions energy: -360.070
where: short stacking energy: -135.211
Base-Backbone interact. energy: -0.001
local terms energy: -136.641643
where:
bonds (distance) C4'-P energy: -17.842
bonds (distance) P-C4' energy: -22.443
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -44.241
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -476.434962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.434962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.881447 (E_RNA)
where:
Base-Base interactions energy: -345.235
where: short stacking energy: -132.816
Base-Backbone interact. energy: -0.478
local terms energy: -131.168325
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -566.140858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.140858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.365776 (E_RNA)
where:
Base-Base interactions energy: -401.225
where: short stacking energy: -156.336
Base-Backbone interact. energy: -0.007
local terms energy: -165.133453
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -48.446
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -559.873768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.649968 (E_RNA)
where:
Base-Base interactions energy: -397.193
where: short stacking energy: -160.226
Base-Backbone interact. energy: -0.003
local terms energy: -163.453957
where:
bonds (distance) C4'-P energy: -23.612
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -542.997208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.997208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.205590 (E_RNA)
where:
Base-Base interactions energy: -382.517
where: short stacking energy: -144.827
Base-Backbone interact. energy: -0.410
local terms energy: -160.278980
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -48.200
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: 9
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -536.356803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.356803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.467759 (E_RNA)
where:
Base-Base interactions energy: -381.930
where: short stacking energy: -144.699
Base-Backbone interact. energy: 0.042
local terms energy: -154.607664
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -530.345132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.509159 (E_RNA)
where:
Base-Base interactions energy: -383.769
where: short stacking energy: -145.600
Base-Backbone interact. energy: 6.573
local terms energy: -153.312842
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -516.648307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.413425 (E_RNA)
where:
Base-Base interactions energy: -382.132
where: short stacking energy: -148.248
Base-Backbone interact. energy: -0.008
local terms energy: -135.419930
where:
bonds (distance) C4'-P energy: -21.709
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -522.461597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.461597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.649406 (E_RNA)
where:
Base-Base interactions energy: -383.515
where: short stacking energy: -146.057
Base-Backbone interact. energy: -0.282
local terms energy: -138.852713
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -21.267
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -45.719
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: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -512.253604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.253604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.818893 (E_RNA)
where:
Base-Base interactions energy: -368.035
where: short stacking energy: -148.145
Base-Backbone interact. energy: -0.001
local terms energy: -144.782513
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -501.335843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.335843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.618609 (E_RNA)
where:
Base-Base interactions energy: -366.154
where: short stacking energy: -140.524
Base-Backbone interact. energy: -0.004
local terms energy: -136.764766
where:
bonds (distance) C4'-P energy: -21.822
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -497.081747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.081747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.105525 (E_RNA)
where:
Base-Base interactions energy: -361.081
where: short stacking energy: -137.175
Base-Backbone interact. energy: -0.007
local terms energy: -137.017618
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -41.625
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: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -566.735963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.735963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.899382 (E_RNA)
where:
Base-Base interactions energy: -408.736
where: short stacking energy: -166.854
Base-Backbone interact. energy: -0.009
local terms energy: -158.154445
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -25.487
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -49.010
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: 439
Temperature: 0.950000
Total energy: -553.628142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.042733 (E_RNA)
where:
Base-Base interactions energy: -397.436
where: short stacking energy: -154.084
Base-Backbone interact. energy: -0.002
local terms energy: -156.604659
where:
bonds (distance) C4'-P energy: -19.265
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -51.284
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: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -552.585271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.585271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.760423 (E_RNA)
where:
Base-Base interactions energy: -389.029
where: short stacking energy: -152.527
Base-Backbone interact. energy: -0.042
local terms energy: -164.372282
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -538.839130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.839130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.463302 (E_RNA)
where:
Base-Base interactions energy: -383.289
where: short stacking energy: -150.372
Base-Backbone interact. energy: -0.003
local terms energy: -156.171527
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -46.148
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -530.962269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.962269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.168481 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -148.517
Base-Backbone interact. energy: -0.018
local terms energy: -148.857766
where:
bonds (distance) C4'-P energy: -31.642
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -543.126329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.126329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.550846 (E_RNA)
where:
Base-Base interactions energy: -390.763
where: short stacking energy: -150.309
Base-Backbone interact. energy: -0.226
local terms energy: -152.561572
where:
bonds (distance) C4'-P energy: -19.822
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -48.867
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: 4
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -516.994986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.994986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.728556 (E_RNA)
where:
Base-Base interactions energy: -373.170
where: short stacking energy: -145.339
Base-Backbone interact. energy: -0.014
local terms energy: -144.544627
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -46.223
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: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -534.189113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.189113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.647952 (E_RNA)
where:
Base-Base interactions energy: -382.170
where: short stacking energy: -149.253
Base-Backbone interact. energy: -0.000
local terms energy: -152.477746
where:
bonds (distance) C4'-P energy: -22.683
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -47.539
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -502.450840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.450840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.765614 (E_RNA)
where:
Base-Base interactions energy: -368.133
where: short stacking energy: -139.526
Base-Backbone interact. energy: -0.079
local terms energy: -134.553336
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -20.335
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -42.978
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -494.490811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.490811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.623735 (E_RNA)
where:
Base-Base interactions energy: -366.449
where: short stacking energy: -138.542
Base-Backbone interact. energy: -0.001
local terms energy: -128.173512
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -26.583
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -45.077
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: 1, replica: 7
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -563.941951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.941951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.094405 (E_RNA)
where:
Base-Base interactions energy: -408.597
where: short stacking energy: -160.097
Base-Backbone interact. energy: -0.001
local terms energy: -155.495831
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -49.530
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -557.350792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.350792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.394405 (E_RNA)
where:
Base-Base interactions energy: -401.221
where: short stacking energy: -162.681
Base-Backbone interact. energy: -0.007
local terms energy: -156.167025
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -555.541893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.541893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.829342 (E_RNA)
where:
Base-Base interactions energy: -386.212
where: short stacking energy: -152.891
Base-Backbone interact. energy: -0.006
local terms energy: -169.611279
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -34.552
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -545.173622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.173622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.462886 (E_RNA)
where:
Base-Base interactions energy: -394.211
where: short stacking energy: -150.024
Base-Backbone interact. energy: -0.283
local terms energy: -150.968723
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -49.809
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -537.770415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.770415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.306400 (E_RNA)
where:
Base-Base interactions energy: -382.338
where: short stacking energy: -149.462
Base-Backbone interact. energy: -0.015
local terms energy: -155.953145
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -516.673508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.673508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.999173 (E_RNA)
where:
Base-Base interactions energy: -367.649
where: short stacking energy: -136.461
Base-Backbone interact. energy: -0.365
local terms energy: -148.985986
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -521.024483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.231646 (E_RNA)
where:
Base-Base interactions energy: -370.936
where: short stacking energy: -141.127
Base-Backbone interact. energy: -0.071
local terms energy: -150.224746
where:
bonds (distance) C4'-P energy: -20.840
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -33.007
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -498.095665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.575415 (E_RNA)
where:
Base-Base interactions energy: -365.637
where: short stacking energy: -134.652
Base-Backbone interact. energy: -0.065
local terms energy: -132.873169
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -44.515
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: 9, replica: 6
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -497.643432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.643432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.646749 (E_RNA)
where:
Base-Base interactions energy: -350.033
where: short stacking energy: -136.513
Base-Backbone interact. energy: -0.002
local terms energy: -152.612065
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 5.003 (S_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: 440
Temperature: 1.350000
Total energy: -492.318312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.810312 (E_RNA)
where:
Base-Base interactions energy: -370.688
where: short stacking energy: -142.570
Base-Backbone interact. energy: -0.001
local terms energy: -124.679266
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -44.858
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -572.771438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.771438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.091192 (E_RNA)
where:
Base-Base interactions energy: -399.039
where: short stacking energy: -157.451
Base-Backbone interact. energy: -0.002
local terms energy: -174.050526
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -49.354
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: 9
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -564.588349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.588349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.924098 (E_RNA)
where:
Base-Base interactions energy: -392.688
where: short stacking energy: -154.238
Base-Backbone interact. energy: -0.287
local terms energy: -171.949193
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -51.937
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -554.861698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.861698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.088917 (E_RNA)
where:
Base-Base interactions energy: -395.070
where: short stacking energy: -157.470
Base-Backbone interact. energy: -0.046
local terms energy: -159.973221
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -49.220
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: 4, replica: 10
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -547.630575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.630575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.997719 (E_RNA)
where:
Base-Base interactions energy: -386.062
where: short stacking energy: -155.107
Base-Backbone interact. energy: -0.001
local terms energy: -162.741199
where:
bonds (distance) C4'-P energy: -25.181
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -48.294
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -533.850344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.850344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.423991 (E_RNA)
where:
Base-Base interactions energy: -384.248
where: short stacking energy: -151.246
Base-Backbone interact. energy: -0.211
local terms energy: -149.964676
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -23.534
tors. eta vs tors. theta energy: -44.833
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -539.060272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.412548 (E_RNA)
where:
Base-Base interactions energy: -372.399
where: short stacking energy: -146.299
Base-Backbone interact. energy: -0.034
local terms energy: -166.979246
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -27.747
tors. eta vs tors. theta energy: -50.754
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -538.710201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.710201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.003249 (E_RNA)
where:
Base-Base interactions energy: -387.363
where: short stacking energy: -147.835
Base-Backbone interact. energy: -0.004
local terms energy: -151.636148
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -19.324
tors. eta vs tors. theta energy: -49.514
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: 6
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -490.613434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.613434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.289963 (E_RNA)
where:
Base-Base interactions energy: -356.609
where: short stacking energy: -137.102
Base-Backbone interact. energy: -0.475
local terms energy: -134.855787
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -42.340
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -510.701802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.701802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.463096 (E_RNA)
where:
Base-Base interactions energy: -371.265
where: short stacking energy: -148.559
Base-Backbone interact. energy: -0.002
local terms energy: -141.195676
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -23.654
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -484.941290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.941290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.945511 (E_RNA)
where:
Base-Base interactions energy: -356.122
where: short stacking energy: -142.124
Base-Backbone interact. energy: -0.061
local terms energy: -129.762355
where:
bonds (distance) C4'-P energy: -17.719
bonds (distance) P-C4' energy: -21.241
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -42.396
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -568.409154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.409154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.708299 (E_RNA)
where:
Base-Base interactions energy: -403.777
where: short stacking energy: -156.353
Base-Backbone interact. energy: -0.003
local terms energy: -164.928978
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -48.596
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: 9
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -560.485539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.950684 (E_RNA)
where:
Base-Base interactions energy: -404.721
where: short stacking energy: -161.490
Base-Backbone interact. energy: -0.027
local terms energy: -157.174981
where:
bonds (distance) C4'-P energy: -30.844
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -50.136
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -541.280179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.280179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.573441 (E_RNA)
where:
Base-Base interactions energy: -390.145
where: short stacking energy: -152.493
Base-Backbone interact. energy: -0.011
local terms energy: -151.417913
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -30.853
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -42.871
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -550.059630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.117460 (E_RNA)
where:
Base-Base interactions energy: -385.639
where: short stacking energy: -149.797
Base-Backbone interact. energy: -0.156
local terms energy: -164.322509
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -27.475
tors. eta vs tors. theta energy: -47.149
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: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -540.418815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.418815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.830843 (E_RNA)
where:
Base-Base interactions energy: -383.744
where: short stacking energy: -156.579
Base-Backbone interact. energy: -0.006
local terms energy: -157.143267
where:
bonds (distance) C4'-P energy: -20.275
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -518.320230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.320230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.536232 (E_RNA)
where:
Base-Base interactions energy: -380.460
where: short stacking energy: -144.328
Base-Backbone interact. energy: -0.001
local terms energy: -138.074422
where:
bonds (distance) C4'-P energy: -23.253
bonds (distance) P-C4' energy: -21.211
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -45.743
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -526.871936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.871936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.395160 (E_RNA)
where:
Base-Base interactions energy: -376.880
where: short stacking energy: -148.996
Base-Backbone interact. energy: -0.012
local terms energy: -150.503044
where:
bonds (distance) C4'-P energy: -28.436
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -46.825
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -495.108263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.137969 (E_RNA)
where:
Base-Base interactions energy: -356.426
where: short stacking energy: -129.913
Base-Backbone interact. energy: -0.067
local terms energy: -139.644259
where:
bonds (distance) C4'-P energy: -18.534
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -29.551
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -44.246
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -501.861772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.861772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.148651 (E_RNA)
where:
Base-Base interactions energy: -369.608
where: short stacking energy: -138.224
Base-Backbone interact. energy: -0.050
local terms energy: -133.466835
where:
bonds (distance) C4'-P energy: -20.180
bonds (distance) P-C4' energy: -22.184
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -42.482
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -500.950042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.354986 (E_RNA)
where:
Base-Base interactions energy: -359.765
where: short stacking energy: -142.274
Base-Backbone interact. energy: -0.111
local terms energy: -141.789820
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -22.017
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -46.037
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -565.623050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.623050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.736116 (E_RNA)
where:
Base-Base interactions energy: -399.758
where: short stacking energy: -159.655
Base-Backbone interact. energy: -0.584
local terms energy: -165.394773
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -50.339
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: 9
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -556.387815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.387815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.871387 (E_RNA)
where:
Base-Base interactions energy: -393.433
where: short stacking energy: -154.196
Base-Backbone interact. energy: -0.003
local terms energy: -163.434816
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.227
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -553.925033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.925033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.961617 (E_RNA)
where:
Base-Base interactions energy: -396.490
where: short stacking energy: -159.969
Base-Backbone interact. energy: -0.043
local terms energy: -157.429303
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -33.016
flat angles P-C4'-P energy: -24.902
tors. eta vs tors. theta energy: -50.243
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -534.772070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.772070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.923498 (E_RNA)
where:
Base-Base interactions energy: -377.935
where: short stacking energy: -145.657
Base-Backbone interact. energy: -0.001
local terms energy: -157.414524
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -44.639
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -540.712281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.046355 (E_RNA)
where:
Base-Base interactions energy: -393.000
where: short stacking energy: -150.616
Base-Backbone interact. energy: -0.129
local terms energy: -147.917430
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -46.110
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: 5
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -508.134503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.134503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.325697 (E_RNA)
where:
Base-Base interactions energy: -377.914
where: short stacking energy: -146.373
Base-Backbone interact. energy: -0.003
local terms energy: -130.408151
where:
bonds (distance) C4'-P energy: -21.274
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -12.948
tors. eta vs tors. theta energy: -42.114
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -510.046266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.046266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.411322 (E_RNA)
where:
Base-Base interactions energy: -370.976
where: short stacking energy: -147.618
Base-Backbone interact. energy: -0.088
local terms energy: -139.347528
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -43.526
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -510.382089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.382089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.948383 (E_RNA)
where:
Base-Base interactions energy: -366.897
where: short stacking energy: -141.329
Base-Backbone interact. energy: 0.001
local terms energy: -145.766770
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -43.199
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -492.663519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.663519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.984714 (E_RNA)
where:
Base-Base interactions energy: -368.822
where: short stacking energy: -142.612
Base-Backbone interact. energy: -0.671
local terms energy: -123.492540
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -17.451
tors. eta vs tors. theta energy: -42.120
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -484.735024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.735024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.853282 (E_RNA)
where:
Base-Base interactions energy: -357.880
where: short stacking energy: -136.597
Base-Backbone interact. energy: -0.022
local terms energy: -126.951974
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -24.145
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -38.120
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: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -566.078888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.318028 (E_RNA)
where:
Base-Base interactions energy: -401.406
where: short stacking energy: -157.501
Base-Backbone interact. energy: -0.043
local terms energy: -164.869061
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -50.796
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: 9
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -557.489675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.489675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.629436 (E_RNA)
where:
Base-Base interactions energy: -394.446
where: short stacking energy: -152.685
Base-Backbone interact. energy: -0.010
local terms energy: -163.173378
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -33.016
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -50.988
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -552.125793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.249070 (E_RNA)
where:
Base-Base interactions energy: -397.315
where: short stacking energy: -152.659
Base-Backbone interact. energy: -0.005
local terms energy: -156.184936
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -553.530304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.805473 (E_RNA)
where:
Base-Base interactions energy: -400.983
where: short stacking energy: -155.070
Base-Backbone interact. energy: -0.000
local terms energy: -152.821802
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -46.494
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: 5
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -521.095527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.500644 (E_RNA)
where:
Base-Base interactions energy: -378.060
where: short stacking energy: -146.134
Base-Backbone interact. energy: -0.003
local terms energy: -143.438071
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -44.214
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: 2
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -529.595207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.595207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.158787 (E_RNA)
where:
Base-Base interactions energy: -386.741
where: short stacking energy: -152.042
Base-Backbone interact. energy: -0.005
local terms energy: -143.413045
where:
bonds (distance) C4'-P energy: -20.770
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -512.058199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.058199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.619770 (E_RNA)
where:
Base-Base interactions energy: -380.646
where: short stacking energy: -148.663
Base-Backbone interact. energy: -0.560
local terms energy: -131.413262
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -21.913
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -46.496
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: 3
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -491.847707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.847707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.214045 (E_RNA)
where:
Base-Base interactions energy: -365.619
where: short stacking energy: -136.251
Base-Backbone interact. energy: -0.003
local terms energy: -126.882186
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -22.466
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -46.397
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -479.621471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.621471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.429875 (E_RNA)
where:
Base-Base interactions energy: -349.001
where: short stacking energy: -127.759
Base-Backbone interact. energy: 1.247
local terms energy: -133.994630
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -38.070
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -483.510142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.769639 (E_RNA)
where:
Base-Base interactions energy: -351.716
where: short stacking energy: -132.500
Base-Backbone interact. energy: -0.001
local terms energy: -132.052291
where:
bonds (distance) C4'-P energy: -23.604
bonds (distance) P-C4' energy: -22.724
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -39.291
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: 1, replica: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -566.467379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.650657 (E_RNA)
where:
Base-Base interactions energy: -401.302
where: short stacking energy: -154.479
Base-Backbone interact. energy: -0.023
local terms energy: -165.326131
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -48.697
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: 10
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -557.532786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.532786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.696441 (E_RNA)
where:
Base-Base interactions energy: -401.569
where: short stacking energy: -157.702
Base-Backbone interact. energy: -0.003
local terms energy: -156.124584
where:
bonds (distance) C4'-P energy: -23.536
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -543.960250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.163133 (E_RNA)
where:
Base-Base interactions energy: -380.438
where: short stacking energy: -149.779
Base-Backbone interact. energy: -0.006
local terms energy: -163.997341
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -545.200333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.349054 (E_RNA)
where:
Base-Base interactions energy: -396.680
where: short stacking energy: -154.580
Base-Backbone interact. energy: -0.003
local terms energy: -148.666141
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -541.120040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.120040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.506838 (E_RNA)
where:
Base-Base interactions energy: -379.464
where: short stacking energy: -148.917
Base-Backbone interact. energy: -0.381
local terms energy: -162.162316
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -538.053415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.053415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.276760 (E_RNA)
where:
Base-Base interactions energy: -385.320
where: short stacking energy: -151.883
Base-Backbone interact. energy: -0.004
local terms energy: -152.952926
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -501.923931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.923931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.274244 (E_RNA)
where:
Base-Base interactions energy: -366.877
where: short stacking energy: -144.111
Base-Backbone interact. energy: -0.002
local terms energy: -135.395411
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -44.232
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -517.320225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.792217 (E_RNA)
where:
Base-Base interactions energy: -375.641
where: short stacking energy: -147.204
Base-Backbone interact. energy: -0.003
local terms energy: -142.148275
where:
bonds (distance) C4'-P energy: -20.931
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -47.913
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: 9, replica: 3
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -506.839423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.839423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.138009 (E_RNA)
where:
Base-Base interactions energy: -366.605
where: short stacking energy: -133.226
Base-Backbone interact. energy: -0.674
local terms energy: -139.858962
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -47.274
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: 10, replica: 6
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -513.289223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.289223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.465950 (E_RNA)
where:
Base-Base interactions energy: -368.416
where: short stacking energy: -138.245
Base-Backbone interact. energy: -0.002
local terms energy: -145.779749
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -565.941035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.941035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.257303 (E_RNA)
where:
Base-Base interactions energy: -401.907
where: short stacking energy: -159.080
Base-Backbone interact. energy: -0.014
local terms energy: -164.336118
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -27.172
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -559.470816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.470816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.712583 (E_RNA)
where:
Base-Base interactions energy: -399.460
where: short stacking energy: -159.124
Base-Backbone interact. energy: 1.067
local terms energy: -161.319946
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -49.471
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -538.944492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.944492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.181775 (E_RNA)
where:
Base-Base interactions energy: -383.330
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.019
local terms energy: -155.832730
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -525.019859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.019859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.314415 (E_RNA)
where:
Base-Base interactions energy: -371.909
where: short stacking energy: -141.673
Base-Backbone interact. energy: -0.014
local terms energy: -153.391418
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -48.338
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: 2
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -539.838006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.838006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.202633 (E_RNA)
where:
Base-Base interactions energy: -390.025
where: short stacking energy: -158.934
Base-Backbone interact. energy: -0.002
local terms energy: -150.175637
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -49.184
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: 4
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -533.551335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.551335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.850300 (E_RNA)
where:
Base-Base interactions energy: -378.517
where: short stacking energy: -153.649
Base-Backbone interact. energy: -0.124
local terms energy: -155.209491
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -24.943
tors. eta vs tors. theta energy: -46.966
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: 8
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -518.092153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.246669 (E_RNA)
where:
Base-Base interactions energy: -372.513
where: short stacking energy: -144.722
Base-Backbone interact. energy: -0.048
local terms energy: -145.685355
where:
bonds (distance) C4'-P energy: -30.331
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -43.444
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: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -506.918847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.918847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.073677 (E_RNA)
where:
Base-Base interactions energy: -366.269
where: short stacking energy: -141.138
Base-Backbone interact. energy: -0.002
local terms energy: -140.803209
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -19.452
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -493.729952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.729952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.327028 (E_RNA)
where:
Base-Base interactions energy: -363.669
where: short stacking energy: -132.923
Base-Backbone interact. energy: -0.196
local terms energy: -130.800290
where:
bonds (distance) C4'-P energy: -25.657
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -39.230
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -484.824543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.824543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.098856 (E_RNA)
where:
Base-Base interactions energy: -354.786
where: short stacking energy: -137.228
Base-Backbone interact. energy: -0.002
local terms energy: -130.310581
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -24.948
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -43.990
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: 1, replica: 7
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -571.079555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.079555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.371645 (E_RNA)
where:
Base-Base interactions energy: -398.195
where: short stacking energy: -165.807
Base-Backbone interact. energy: -0.605
local terms energy: -172.571596
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -51.740
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: 2, replica: 10
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -561.607827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.607827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.223517 (E_RNA)
where:
Base-Base interactions energy: -397.573
where: short stacking energy: -159.484
Base-Backbone interact. energy: -0.000
local terms energy: -164.649994
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -30.947
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -48.391
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -543.881281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.881281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.228944 (E_RNA)
where:
Base-Base interactions energy: -393.566
where: short stacking energy: -156.998
Base-Backbone interact. energy: -0.625
local terms energy: -150.038262
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -50.379
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -539.580606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.688733 (E_RNA)
where:
Base-Base interactions energy: -396.208
where: short stacking energy: -155.809
Base-Backbone interact. energy: -0.594
local terms energy: -143.061078
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -522.471642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.572301 (E_RNA)
where:
Base-Base interactions energy: -379.456
where: short stacking energy: -147.887
Base-Backbone interact. energy: -0.004
local terms energy: -143.112557
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -526.009967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.009967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.114820 (E_RNA)
where:
Base-Base interactions energy: -385.141
where: short stacking energy: -146.461
Base-Backbone interact. energy: -0.001
local terms energy: -140.973127
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -19.870
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -44.714
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: 7, replica: 8
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -512.861932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.861932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.461675 (E_RNA)
where:
Base-Base interactions energy: -368.798
where: short stacking energy: -135.151
Base-Backbone interact. energy: -0.023
local terms energy: -144.640935
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -45.068
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: 8, replica: 3
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -513.029210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.029210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.113337 (E_RNA)
where:
Base-Base interactions energy: -373.793
where: short stacking energy: -148.687
Base-Backbone interact. energy: -0.259
local terms energy: -139.060801
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -49.153
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: 9, replica: 1
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -506.317876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.317876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.853334 (E_RNA)
where:
Base-Base interactions energy: -359.666
where: short stacking energy: -138.762
Base-Backbone interact. energy: -0.009
local terms energy: -147.178238
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -490.342298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.342298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.020504 (E_RNA)
where:
Base-Base interactions energy: -355.981
where: short stacking energy: -140.118
Base-Backbone interact. energy: -0.056
local terms energy: -136.348913
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -563.935646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.935646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.260860 (E_RNA)
where:
Base-Base interactions energy: -400.892
where: short stacking energy: -159.778
Base-Backbone interact. energy: -0.158
local terms energy: -163.210462
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -49.128
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: 10
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -559.662172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.662172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.964379 (E_RNA)
where:
Base-Base interactions energy: -394.270
where: short stacking energy: -157.810
Base-Backbone interact. energy: -0.286
local terms energy: -165.442548
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -550.295037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.295037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.971567 (E_RNA)
where:
Base-Base interactions energy: -389.270
where: short stacking energy: -156.093
Base-Backbone interact. energy: -0.003
local terms energy: -161.904186
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -48.176
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -542.048738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.048738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.317993 (E_RNA)
where:
Base-Base interactions energy: -392.064
where: short stacking energy: -158.762
Base-Backbone interact. energy: -0.016
local terms energy: -150.419235
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -525.378390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.378390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.056925 (E_RNA)
where:
Base-Base interactions energy: -375.596
where: short stacking energy: -148.300
Base-Backbone interact. energy: -0.001
local terms energy: -150.583116
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -513.771320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.771320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.585354 (E_RNA)
where:
Base-Base interactions energy: -363.100
where: short stacking energy: -136.666
Base-Backbone interact. energy: -0.014
local terms energy: -151.471421
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -43.130
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: 7, replica: 3
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -512.334046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.334046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.605240 (E_RNA)
where:
Base-Base interactions energy: -372.170
where: short stacking energy: -144.522
Base-Backbone interact. energy: -0.002
local terms energy: -141.500951
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -22.705
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -525.471607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.471607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.757151 (E_RNA)
where:
Base-Base interactions energy: -379.228
where: short stacking energy: -148.600
Base-Backbone interact. energy: -0.001
local terms energy: -146.527739
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -26.679
flat angles P-C4'-P energy: -26.820
tors. eta vs tors. theta energy: -48.470
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -511.344610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.344610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.942740 (E_RNA)
where:
Base-Base interactions energy: -377.897
where: short stacking energy: -142.392
Base-Backbone interact. energy: -0.001
local terms energy: -134.044072
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -47.137
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: 10, replica: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -510.024534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.024534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.429931 (E_RNA)
where:
Base-Base interactions energy: -367.364
where: short stacking energy: -147.551
Base-Backbone interact. energy: -0.002
local terms energy: -143.063130
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -44.444
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: 1, replica: 7
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -564.751157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.751157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.815445 (E_RNA)
where:
Base-Base interactions energy: -405.840
where: short stacking energy: -163.455
Base-Backbone interact. energy: -0.000
local terms energy: -158.974924
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -48.818
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -543.706735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.189017 (E_RNA)
where:
Base-Base interactions energy: -392.123
where: short stacking energy: -155.219
Base-Backbone interact. energy: -0.089
local terms energy: -151.977485
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -559.266716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.266716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.598662 (E_RNA)
where:
Base-Base interactions energy: -401.852
where: short stacking energy: -157.071
Base-Backbone interact. energy: -0.005
local terms energy: -157.740979
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -35.232
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -48.561
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: 9
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -540.608158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.608158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.884889 (E_RNA)
where:
Base-Base interactions energy: -398.507
where: short stacking energy: -155.415
Base-Backbone interact. energy: -0.042
local terms energy: -142.977553
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -23.289
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -532.613874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.613874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.765073 (E_RNA)
where:
Base-Base interactions energy: -386.906
where: short stacking energy: -148.056
Base-Backbone interact. energy: -0.006
local terms energy: -145.852422
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -28.418
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -45.346
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: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -524.977923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.977923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.641818 (E_RNA)
where:
Base-Base interactions energy: -381.579
where: short stacking energy: -149.072
Base-Backbone interact. energy: -0.005
local terms energy: -144.058248
where:
bonds (distance) C4'-P energy: -20.468
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -28.018
flat angles P-C4'-P energy: -18.232
tors. eta vs tors. theta energy: -47.070
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: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -524.587014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.587014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.804948 (E_RNA)
where:
Base-Base interactions energy: -370.477
where: short stacking energy: -142.537
Base-Backbone interact. energy: -0.001
local terms energy: -154.535000
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -45.164
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -515.880198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.880198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.340219 (E_RNA)
where:
Base-Base interactions energy: -371.908
where: short stacking energy: -145.176
Base-Backbone interact. energy: -0.013
local terms energy: -144.419361
where:
bonds (distance) C4'-P energy: -24.494
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -22.793
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -45.885
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: 449
Temperature: 1.300000
Total energy: -497.442265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.442265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.619326 (E_RNA)
where:
Base-Base interactions energy: -365.701
where: short stacking energy: -139.935
Base-Backbone interact. energy: -0.088
local terms energy: -131.830509
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -18.109
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -40.487
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -484.442660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.801773 (E_RNA)
where:
Base-Base interactions energy: -346.744
where: short stacking energy: -132.452
Base-Backbone interact. energy: -0.137
local terms energy: -137.920022
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -565.309442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.309442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.509172 (E_RNA)
where:
Base-Base interactions energy: -397.660
where: short stacking energy: -153.671
Base-Backbone interact. energy: -0.000
local terms energy: -167.849053
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -48.807
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: 10
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -557.203681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.203681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.486758 (E_RNA)
where:
Base-Base interactions energy: -394.618
where: short stacking energy: -159.927
Base-Backbone interact. energy: 0.460
local terms energy: -163.328809
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -49.354
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: 2
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -553.941612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.941612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.620706 (E_RNA)
where:
Base-Base interactions energy: -388.106
where: short stacking energy: -152.786
Base-Backbone interact. energy: -0.002
local terms energy: -166.512883
where:
bonds (distance) C4'-P energy: -30.940
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -539.245663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.312713 (E_RNA)
where:
Base-Base interactions energy: -383.109
where: short stacking energy: -149.585
Base-Backbone interact. energy: -0.282
local terms energy: -156.230389
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -530.575204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.999227 (E_RNA)
where:
Base-Base interactions energy: -381.479
where: short stacking energy: -154.461
Base-Backbone interact. energy: -0.003
local terms energy: -149.517083
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -44.808
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -527.609636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.252053 (E_RNA)
where:
Base-Base interactions energy: -378.028
where: short stacking energy: -151.887
Base-Backbone interact. energy: -0.010
local terms energy: -150.214057
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -46.273
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: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -519.287081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.287081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.559665 (E_RNA)
where:
Base-Base interactions energy: -372.033
where: short stacking energy: -146.954
Base-Backbone interact. energy: -0.003
local terms energy: -148.516978
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -47.096
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -526.030695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.030695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.123725 (E_RNA)
where:
Base-Base interactions energy: -378.349
where: short stacking energy: -139.621
Base-Backbone interact. energy: -0.156
local terms energy: -147.618943
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -27.329
tors. eta vs tors. theta energy: -46.301
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: 1
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -496.645534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.645534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.092614 (E_RNA)
where:
Base-Base interactions energy: -351.459
where: short stacking energy: -142.337
Base-Backbone interact. energy: -0.005
local terms energy: -145.628809
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -46.187
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -481.900283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.900283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.352949 (E_RNA)
where:
Base-Base interactions energy: -358.346
where: short stacking energy: -139.047
Base-Backbone interact. energy: -0.290
local terms energy: -124.489887
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -13.751
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -45.452
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -557.030486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.143722 (E_RNA)
where:
Base-Base interactions energy: -396.277
where: short stacking energy: -153.511
Base-Backbone interact. energy: -0.001
local terms energy: -160.865455
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -48.159
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: 2
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -561.857675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.857675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.206069 (E_RNA)
where:
Base-Base interactions energy: -398.350
where: short stacking energy: -154.342
Base-Backbone interact. energy: -0.002
local terms energy: -163.854311
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -49.867
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: 10
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -544.186769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.186769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.456651 (E_RNA)
where:
Base-Base interactions energy: -390.813
where: short stacking energy: -155.836
Base-Backbone interact. energy: -0.001
local terms energy: -155.115997
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -551.981411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.981411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.436108 (E_RNA)
where:
Base-Base interactions energy: -396.232
where: short stacking energy: -159.881
Base-Backbone interact. energy: -0.001
local terms energy: -156.203391
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -533.401419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.401419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.259573 (E_RNA)
where:
Base-Base interactions energy: -373.282
where: short stacking energy: -149.717
Base-Backbone interact. energy: -0.002
local terms energy: -160.975065
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -530.181399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.181399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.296229 (E_RNA)
where:
Base-Base interactions energy: -387.885
where: short stacking energy: -147.175
Base-Backbone interact. energy: -0.327
local terms energy: -142.084085
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -517.566115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.566115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.821064 (E_RNA)
where:
Base-Base interactions energy: -368.741
where: short stacking energy: -143.491
Base-Backbone interact. energy: -0.001
local terms energy: -149.078278
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -45.532
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -507.267881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.267881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.417743 (E_RNA)
where:
Base-Base interactions energy: -367.214
where: short stacking energy: -138.523
Base-Backbone interact. energy: -0.192
local terms energy: -140.011497
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -44.547
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: 9, replica: 1
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -502.159636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.159636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.671348 (E_RNA)
where:
Base-Base interactions energy: -353.402
where: short stacking energy: -141.667
Base-Backbone interact. energy: -0.173
local terms energy: -149.095726
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -479.284329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.611741 (E_RNA)
where:
Base-Base interactions energy: -346.829
where: short stacking energy: -125.614
Base-Backbone interact. energy: -0.058
local terms energy: -132.762484
where:
bonds (distance) C4'-P energy: -20.933
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -39.634
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -571.436252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.436252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.517406 (E_RNA)
where:
Base-Base interactions energy: -408.902
where: short stacking energy: -167.524
Base-Backbone interact. energy: -0.001
local terms energy: -162.613770
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -29.782
flat angles C4'-P-C4' energy: -34.207
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -49.342
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: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -556.015597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.015597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.323522 (E_RNA)
where:
Base-Base interactions energy: -397.048
where: short stacking energy: -154.377
Base-Backbone interact. energy: -0.245
local terms energy: -159.030897
where:
bonds (distance) C4'-P energy: -27.942
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -48.947
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: 5
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -544.092383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.092383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.317995 (E_RNA)
where:
Base-Base interactions energy: -382.800
where: short stacking energy: -151.925
Base-Backbone interact. energy: -0.272
local terms energy: -161.245469
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -48.189
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: 10
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -541.619731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.619731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.993968 (E_RNA)
where:
Base-Base interactions energy: -397.876
where: short stacking energy: -158.131
Base-Backbone interact. energy: -0.008
local terms energy: -144.109811
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -48.430
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: 5, replica: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -537.397886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.397886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.573691 (E_RNA)
where:
Base-Base interactions energy: -388.763
where: short stacking energy: -150.391
Base-Backbone interact. energy: -0.007
local terms energy: -148.804210
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -531.473654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.473654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.742324 (E_RNA)
where:
Base-Base interactions energy: -380.663
where: short stacking energy: -153.196
Base-Backbone interact. energy: -0.001
local terms energy: -151.078194
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -517.369929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.687573 (E_RNA)
where:
Base-Base interactions energy: -384.770
where: short stacking energy: -149.417
Base-Backbone interact. energy: -0.029
local terms energy: -132.888902
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -15.605
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -506.541385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.541385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.790138 (E_RNA)
where:
Base-Base interactions energy: -376.533
where: short stacking energy: -145.022
Base-Backbone interact. energy: -0.021
local terms energy: -130.336213
where:
bonds (distance) C4'-P energy: -17.131
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -42.695
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -498.377336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.377336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.608596 (E_RNA)
where:
Base-Base interactions energy: -366.134
where: short stacking energy: -141.337
Base-Backbone interact. energy: -0.007
local terms energy: -132.467036
where:
bonds (distance) C4'-P energy: -20.326
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -45.256
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: 10, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -468.755937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.172006 (E_RNA)
where:
Base-Base interactions energy: -345.475
where: short stacking energy: -125.628
Base-Backbone interact. energy: -0.040
local terms energy: -123.821849
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -573.077207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.077207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.484075 (E_RNA)
where:
Base-Base interactions energy: -404.934
where: short stacking energy: -163.138
Base-Backbone interact. energy: -0.041
local terms energy: -168.508873
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -543.132977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.132977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.374161 (E_RNA)
where:
Base-Base interactions energy: -397.139
where: short stacking energy: -154.602
Base-Backbone interact. energy: -0.002
local terms energy: -146.233203
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -23.645
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -556.974684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.974684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.390976 (E_RNA)
where:
Base-Base interactions energy: -398.906
where: short stacking energy: -156.958
Base-Backbone interact. energy: -0.001
local terms energy: -158.484078
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -549.496279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.801751 (E_RNA)
where:
Base-Base interactions energy: -387.651
where: short stacking energy: -147.496
Base-Backbone interact. energy: -0.123
local terms energy: -162.027983
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -26.588
tors. eta vs tors. theta energy: -47.923
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: 5, replica: 10
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -529.559882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.559882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.917601 (E_RNA)
where:
Base-Base interactions energy: -384.976
where: short stacking energy: -149.511
Base-Backbone interact. energy: -0.100
local terms energy: -144.841213
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -25.305
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -530.602004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.129429 (E_RNA)
where:
Base-Base interactions energy: -378.405
where: short stacking energy: -146.509
Base-Backbone interact. energy: -0.034
local terms energy: -152.986132
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -47.192
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -503.639286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.639286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.166052 (E_RNA)
where:
Base-Base interactions energy: -367.803
where: short stacking energy: -135.836
Base-Backbone interact. energy: 0.273
local terms energy: -136.636524
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -40.855
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -503.715500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.715500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.099019 (E_RNA)
where:
Base-Base interactions energy: -365.897
where: short stacking energy: -140.812
Base-Backbone interact. energy: -0.055
local terms energy: -141.146265
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -40.282
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -494.784580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.784580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.086032 (E_RNA)
where:
Base-Base interactions energy: -358.583
where: short stacking energy: -133.424
Base-Backbone interact. energy: -0.018
local terms energy: -136.485409
where:
bonds (distance) C4'-P energy: -22.723
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -43.196
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: 10, replica: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -486.050462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.050462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.864932 (E_RNA)
where:
Base-Base interactions energy: -353.716
where: short stacking energy: -140.934
Base-Backbone interact. energy: -0.171
local terms energy: -132.978431
where:
bonds (distance) C4'-P energy: -20.719
bonds (distance) P-C4' energy: -20.469
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -49.032
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: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -552.451425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.451425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.509433 (E_RNA)
where:
Base-Base interactions energy: -390.778
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.070
local terms energy: -162.027370
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -556.430857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.430857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.822025 (E_RNA)
where:
Base-Base interactions energy: -395.980
where: short stacking energy: -159.201
Base-Backbone interact. energy: -0.126
local terms energy: -160.715400
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -27.066
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -554.306237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.306237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.843296 (E_RNA)
where:
Base-Base interactions energy: -391.311
where: short stacking energy: -158.381
Base-Backbone interact. energy: -0.580
local terms energy: -163.124591
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -35.013
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -49.335
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -545.316751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.316751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.923371 (E_RNA)
where:
Base-Base interactions energy: -386.341
where: short stacking energy: -155.332
Base-Backbone interact. energy: -0.033
local terms energy: -159.549583
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -51.621
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -540.643567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.643567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.756509 (E_RNA)
where:
Base-Base interactions energy: -392.822
where: short stacking energy: -153.732
Base-Backbone interact. energy: -0.230
local terms energy: -148.476095
where:
bonds (distance) C4'-P energy: -23.082
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -46.198
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -522.646322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.646322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.814270 (E_RNA)
where:
Base-Base interactions energy: -374.897
where: short stacking energy: -143.544
Base-Backbone interact. energy: -0.262
local terms energy: -147.655719
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -512.221501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.221501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.311186 (E_RNA)
where:
Base-Base interactions energy: -381.606
where: short stacking energy: -152.452
Base-Backbone interact. energy: -0.623
local terms energy: -130.081726
where:
bonds (distance) C4'-P energy: -16.874
bonds (distance) P-C4' energy: -21.155
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -44.935
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -499.660075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.660075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.044724 (E_RNA)
where:
Base-Base interactions energy: -359.457
where: short stacking energy: -136.536
Base-Backbone interact. energy: -0.026
local terms energy: -140.561389
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -43.876
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: 6
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -494.623998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.748116 (E_RNA)
where:
Base-Base interactions energy: -361.080
where: short stacking energy: -132.314
Base-Backbone interact. energy: -0.194
local terms energy: -134.756200
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -24.597
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -493.109689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.813367 (E_RNA)
where:
Base-Base interactions energy: -354.381
where: short stacking energy: -137.884
Base-Backbone interact. energy: -0.004
local terms energy: -140.175786
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -563.748832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.748832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.777367 (E_RNA)
where:
Base-Base interactions energy: -406.230
where: short stacking energy: -163.165
Base-Backbone interact. energy: -0.006
local terms energy: -157.564864
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -48.429
Dist. restrs. and SS energy: 0.029 (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: 9
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -549.177123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.540993 (E_RNA)
where:
Base-Base interactions energy: -387.823
where: short stacking energy: -154.802
Base-Backbone interact. energy: 0.034
local terms energy: -162.283130
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -544.137125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.137125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.298208 (E_RNA)
where:
Base-Base interactions energy: -382.835
where: short stacking energy: -152.125
Base-Backbone interact. energy: -0.241
local terms energy: -161.222456
where:
bonds (distance) C4'-P energy: -30.190
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -48.279
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -539.938515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.938515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.175134 (E_RNA)
where:
Base-Base interactions energy: -391.088
where: short stacking energy: -153.648
Base-Backbone interact. energy: -0.239
local terms energy: -149.212799
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -530.604102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.604102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.045578 (E_RNA)
where:
Base-Base interactions energy: -377.389
where: short stacking energy: -148.189
Base-Backbone interact. energy: -0.003
local terms energy: -153.653435
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -517.825141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.825141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.017502 (E_RNA)
where:
Base-Base interactions energy: -384.661
where: short stacking energy: -145.135
Base-Backbone interact. energy: -0.008
local terms energy: -133.347999
where:
bonds (distance) C4'-P energy: -20.925
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -40.116
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -522.540848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.540848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.707410 (E_RNA)
where:
Base-Base interactions energy: -376.580
where: short stacking energy: -144.996
Base-Backbone interact. energy: -0.007
local terms energy: -149.003572
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -493.759466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.759466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.492889 (E_RNA)
where:
Base-Base interactions energy: -362.820
where: short stacking energy: -136.466
Base-Backbone interact. energy: -0.043
local terms energy: -132.132615
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -19.628
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -484.507987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.507987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.760109 (E_RNA)
where:
Base-Base interactions energy: -347.538
where: short stacking energy: -133.707
Base-Backbone interact. energy: -0.243
local terms energy: -137.979243
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -42.824
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: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -483.224591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.224591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.656180 (E_RNA)
where:
Base-Base interactions energy: -346.965
where: short stacking energy: -131.446
Base-Backbone interact. energy: -0.011
local terms energy: -136.680181
where:
bonds (distance) C4'-P energy: -21.369
bonds (distance) P-C4' energy: -22.690
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -569.194232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.486936 (E_RNA)
where:
Base-Base interactions energy: -403.892
where: short stacking energy: -159.345
Base-Backbone interact. energy: -0.014
local terms energy: -165.581248
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -51.694
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: 5
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -563.908504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.908504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.131166 (E_RNA)
where:
Base-Base interactions energy: -401.121
where: short stacking energy: -157.600
Base-Backbone interact. energy: -0.004
local terms energy: -163.005757
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -567.053353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.053353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.234115 (E_RNA)
where:
Base-Base interactions energy: -402.737
where: short stacking energy: -159.950
Base-Backbone interact. energy: -0.005
local terms energy: -164.491643
where:
bonds (distance) C4'-P energy: -28.571
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -546.479836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.479836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.772570 (E_RNA)
where:
Base-Base interactions energy: -383.912
where: short stacking energy: -154.892
Base-Backbone interact. energy: -0.001
local terms energy: -162.859156
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -48.748
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -509.335197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.335197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.631355 (E_RNA)
where:
Base-Base interactions energy: -362.395
where: short stacking energy: -141.952
Base-Backbone interact. energy: -0.074
local terms energy: -148.198205
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -534.982044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.982044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.163185 (E_RNA)
where:
Base-Base interactions energy: -373.451
where: short stacking energy: -143.732
Base-Backbone interact. energy: -0.240
local terms energy: -161.472882
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -521.523530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.523530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.702429 (E_RNA)
where:
Base-Base interactions energy: -376.032
where: short stacking energy: -148.228
Base-Backbone interact. energy: -0.005
local terms energy: -149.608124
where:
bonds (distance) C4'-P energy: -20.658
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -46.938
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.942 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -499.191397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.191397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.893237 (E_RNA)
where:
Base-Base interactions energy: -365.619
where: short stacking energy: -141.204
Base-Backbone interact. energy: -0.243
local terms energy: -134.461482
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -496.004822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.004822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.309020 (E_RNA)
where:
Base-Base interactions energy: -364.102
where: short stacking energy: -141.818
Base-Backbone interact. energy: 0.538
local terms energy: -132.744553
where:
bonds (distance) C4'-P energy: -21.463
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -40.664
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -494.215104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.215104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.542952 (E_RNA)
where:
Base-Base interactions energy: -356.817
where: short stacking energy: -135.329
Base-Backbone interact. energy: -0.008
local terms energy: -137.718579
where:
bonds (distance) C4'-P energy: -20.969
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -43.240
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: 9
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -563.960223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.960223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.491318 (E_RNA)
where:
Base-Base interactions energy: -398.392
where: short stacking energy: -161.630
Base-Backbone interact. energy: -0.047
local terms energy: -166.052347
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -35.478
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -51.055
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: 2, replica: 10
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -555.654866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.654866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.974273 (E_RNA)
where:
Base-Base interactions energy: -391.498
where: short stacking energy: -154.126
Base-Backbone interact. energy: -0.007
local terms energy: -164.469175
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -47.277
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -555.888712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.888712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.264065 (E_RNA)
where:
Base-Base interactions energy: -395.033
where: short stacking energy: -156.169
Base-Backbone interact. energy: -0.002
local terms energy: -161.229706
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -541.526780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.526780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.659258 (E_RNA)
where:
Base-Base interactions energy: -385.819
where: short stacking energy: -148.539
Base-Backbone interact. energy: -0.088
local terms energy: -155.752748
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -25.632
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -47.176
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: 3
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -510.698238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.770570 (E_RNA)
where:
Base-Base interactions energy: -373.366
where: short stacking energy: -141.738
Base-Backbone interact. energy: -0.007
local terms energy: -141.175834
where:
bonds (distance) C4'-P energy: -20.938
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -529.133274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.133274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.396475 (E_RNA)
where:
Base-Base interactions energy: -386.427
where: short stacking energy: -149.347
Base-Backbone interact. energy: -0.037
local terms energy: -142.989568
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -531.101028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.101028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.556793 (E_RNA)
where:
Base-Base interactions energy: -375.025
where: short stacking energy: -148.044
Base-Backbone interact. energy: -0.291
local terms energy: -156.240316
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -47.399
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: 1
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -510.929889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.573010 (E_RNA)
where:
Base-Base interactions energy: -371.490
where: short stacking energy: -144.880
Base-Backbone interact. energy: -0.003
local terms energy: -140.080001
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -20.254
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -499.581222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.581222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.808440 (E_RNA)
where:
Base-Base interactions energy: -366.166
where: short stacking energy: -140.645
Base-Backbone interact. energy: 0.336
local terms energy: -133.977944
where:
bonds (distance) C4'-P energy: -17.789
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -491.467981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.467981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.817287 (E_RNA)
where:
Base-Base interactions energy: -354.870
where: short stacking energy: -139.450
Base-Backbone interact. energy: -0.348
local terms energy: -136.599603
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -25.880
flat angles P-C4'-P energy: -14.204
tors. eta vs tors. theta energy: -45.582
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: 1, replica: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -565.910651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.910651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.176433 (E_RNA)
where:
Base-Base interactions energy: -405.859
where: short stacking energy: -160.047
Base-Backbone interact. energy: -0.002
local terms energy: -160.967662
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -557.161653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.161653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.400329 (E_RNA)
where:
Base-Base interactions energy: -399.487
where: short stacking energy: -158.075
Base-Backbone interact. energy: -0.001
local terms energy: -158.511017
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -562.285711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.285711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.569241 (E_RNA)
where:
Base-Base interactions energy: -400.172
where: short stacking energy: -157.914
Base-Backbone interact. energy: -0.001
local terms energy: -162.396013
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -49.210
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -529.341897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.341897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.680190 (E_RNA)
where:
Base-Base interactions energy: -383.354
where: short stacking energy: -150.909
Base-Backbone interact. energy: -0.086
local terms energy: -146.240714
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -43.787
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: 4
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -531.209558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.209558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.635920 (E_RNA)
where:
Base-Base interactions energy: -372.718
where: short stacking energy: -149.240
Base-Backbone interact. energy: -0.001
local terms energy: -158.916994
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -49.972
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -523.342633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.342633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.722080 (E_RNA)
where:
Base-Base interactions energy: -375.140
where: short stacking energy: -139.403
Base-Backbone interact. energy: -0.012
local terms energy: -148.569690
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -526.577661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.577661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.692117 (E_RNA)
where:
Base-Base interactions energy: -377.399
where: short stacking energy: -142.009
Base-Backbone interact. energy: -0.009
local terms energy: -149.284553
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -46.489
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -510.354536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.354536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.861414 (E_RNA)
where:
Base-Base interactions energy: -373.910
where: short stacking energy: -147.057
Base-Backbone interact. energy: -0.002
local terms energy: -136.949683
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -496.792778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.792778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.024808 (E_RNA)
where:
Base-Base interactions energy: -354.364
where: short stacking energy: -132.139
Base-Backbone interact. energy: -0.043
local terms energy: -142.617723
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -44.472
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -492.550097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.550097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.180609 (E_RNA)
where:
Base-Base interactions energy: -356.224
where: short stacking energy: -136.007
Base-Backbone interact. energy: -0.150
local terms energy: -136.807072
where:
bonds (distance) C4'-P energy: -17.110
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -45.020
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: 1, replica: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -566.564972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.997538 (E_RNA)
where:
Base-Base interactions energy: -406.156
where: short stacking energy: -163.105
Base-Backbone interact. energy: -0.003
local terms energy: -160.838595
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -35.374
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -49.076
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: 9
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -560.634970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.634970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.872079 (E_RNA)
where:
Base-Base interactions energy: -397.695
where: short stacking energy: -156.933
Base-Backbone interact. energy: -0.007
local terms energy: -163.317152
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -50.309
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -546.360286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.360286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.648435 (E_RNA)
where:
Base-Base interactions energy: -397.151
where: short stacking energy: -160.527
Base-Backbone interact. energy: -0.001
local terms energy: -149.496651
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -47.958
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: 459
Temperature: 1.050000
Total energy: -531.050939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.050939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.243210 (E_RNA)
where:
Base-Base interactions energy: -390.754
where: short stacking energy: -148.627
Base-Backbone interact. energy: -0.039
local terms energy: -140.450628
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -510.520332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.520332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.270826 (E_RNA)
where:
Base-Base interactions energy: -369.624
where: short stacking energy: -142.868
Base-Backbone interact. energy: -0.108
local terms energy: -141.538225
where:
bonds (distance) C4'-P energy: -26.867
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -40.717
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -535.878543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.878543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.036407 (E_RNA)
where:
Base-Base interactions energy: -381.475
where: short stacking energy: -149.540
Base-Backbone interact. energy: -0.009
local terms energy: -154.551608
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -49.923
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -505.863262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.863262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.162572 (E_RNA)
where:
Base-Base interactions energy: -368.000
where: short stacking energy: -150.106
Base-Backbone interact. energy: -0.006
local terms energy: -139.428213
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -42.759
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -504.512692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.512692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.789360 (E_RNA)
where:
Base-Base interactions energy: -358.322
where: short stacking energy: -140.564
Base-Backbone interact. energy: -0.010
local terms energy: -146.456610
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -517.309452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.023962 (E_RNA)
where:
Base-Base interactions energy: -370.342
where: short stacking energy: -144.139
Base-Backbone interact. energy: -0.064
local terms energy: -147.803065
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -498.325992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.325992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.517166 (E_RNA)
where:
Base-Base interactions energy: -362.220
where: short stacking energy: -137.015
Base-Backbone interact. energy: -0.008
local terms energy: -136.288968
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -28.003
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -43.607
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: 1, replica: 9
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -565.007209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.294862 (E_RNA)
where:
Base-Base interactions energy: -402.763
where: short stacking energy: -154.071
Base-Backbone interact. energy: -0.003
local terms energy: -164.614518
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -563.544497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.544497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.684031 (E_RNA)
where:
Base-Base interactions energy: -403.624
where: short stacking energy: -163.368
Base-Backbone interact. energy: -0.003
local terms energy: -161.415584
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -49.332
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -533.991436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.991436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.381019 (E_RNA)
where:
Base-Base interactions energy: -384.084
where: short stacking energy: -152.396
Base-Backbone interact. energy: -0.156
local terms energy: -150.140409
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -24.683
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -45.665
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: 4
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -541.576838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.576838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.102431 (E_RNA)
where:
Base-Base interactions energy: -383.627
where: short stacking energy: -149.668
Base-Backbone interact. energy: -0.000
local terms energy: -158.989219
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -531.226595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.226595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.652107 (E_RNA)
where:
Base-Base interactions energy: -377.591
where: short stacking energy: -145.977
Base-Backbone interact. energy: -0.003
local terms energy: -154.058367
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -521.079509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.428639 (E_RNA)
where:
Base-Base interactions energy: -370.813
where: short stacking energy: -145.437
Base-Backbone interact. energy: -0.297
local terms energy: -150.318132
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -520.082047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.082047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.136028 (E_RNA)
where:
Base-Base interactions energy: -382.662
where: short stacking energy: -150.434
Base-Backbone interact. energy: 1.019
local terms energy: -138.492763
where:
bonds (distance) C4'-P energy: -16.824
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -504.678502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.678502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.787665 (E_RNA)
where:
Base-Base interactions energy: -372.404
where: short stacking energy: -141.452
Base-Backbone interact. energy: -0.029
local terms energy: -132.355443
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -46.923
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: 9, replica: 6
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -510.447665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.447665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.214015 (E_RNA)
where:
Base-Base interactions energy: -359.969
where: short stacking energy: -136.909
Base-Backbone interact. energy: -0.007
local terms energy: -151.238200
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -44.275
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -497.083491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.181604 (E_RNA)
where:
Base-Base interactions energy: -356.529
where: short stacking energy: -134.020
Base-Backbone interact. energy: -0.045
local terms energy: -140.607056
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -42.262
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: 1, replica: 9
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -557.052279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.052279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.139298 (E_RNA)
where:
Base-Base interactions energy: -401.696
where: short stacking energy: -153.187
Base-Backbone interact. energy: -0.295
local terms energy: -155.324221
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -50.104
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -554.905354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.905354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.231619 (E_RNA)
where:
Base-Base interactions energy: -401.060
where: short stacking energy: -155.979
Base-Backbone interact. energy: -0.002
local terms energy: -155.699702
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -544.467221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.467221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.636332 (E_RNA)
where:
Base-Base interactions energy: -387.849
where: short stacking energy: -151.143
Base-Backbone interact. energy: -0.317
local terms energy: -156.470161
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -45.346
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: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -534.802913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.059277 (E_RNA)
where:
Base-Base interactions energy: -387.992
where: short stacking energy: -147.834
Base-Backbone interact. energy: 0.316
local terms energy: -147.382977
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -46.193
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: 2
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -531.896885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.896885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.392340 (E_RNA)
where:
Base-Base interactions energy: -385.878
where: short stacking energy: -149.886
Base-Backbone interact. energy: -0.149
local terms energy: -146.364829
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -49.446
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: 7
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -526.224558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.224558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.666953 (E_RNA)
where:
Base-Base interactions energy: -370.152
where: short stacking energy: -143.761
Base-Backbone interact. energy: -0.353
local terms energy: -156.161900
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -49.471
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -522.232985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.232985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.323252 (E_RNA)
where:
Base-Base interactions energy: -378.385
where: short stacking energy: -144.764
Base-Backbone interact. energy: 0.438
local terms energy: -144.376950
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -18.317
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -44.080
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -510.609543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.609543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.137548 (E_RNA)
where:
Base-Base interactions energy: -377.827
where: short stacking energy: -147.024
Base-Backbone interact. energy: -0.014
local terms energy: -133.323341
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -21.736
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -48.826
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -501.256627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.256627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.819121 (E_RNA)
where:
Base-Base interactions energy: -364.304
where: short stacking energy: -134.814
Base-Backbone interact. energy: -0.087
local terms energy: -138.186284
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -24.818
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -496.392655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.392655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.986884 (E_RNA)
where:
Base-Base interactions energy: -365.769
where: short stacking energy: -142.228
Base-Backbone interact. energy: -0.428
local terms energy: -130.789080
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -20.746
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -575.975394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.403465 (E_RNA)
where:
Base-Base interactions energy: -415.525
where: short stacking energy: -165.263
Base-Backbone interact. energy: 0.452
local terms energy: -163.390034
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -32.063
flat angles P-C4'-P energy: -27.206
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -559.822539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.822539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.000593 (E_RNA)
where:
Base-Base interactions energy: -396.512
where: short stacking energy: -156.449
Base-Backbone interact. energy: -0.165
local terms energy: -163.323927
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -34.207
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -47.656
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -548.564320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.564320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.851589 (E_RNA)
where:
Base-Base interactions energy: -388.434
where: short stacking energy: -157.664
Base-Backbone interact. energy: -0.002
local terms energy: -160.415688
where:
bonds (distance) C4'-P energy: -31.144
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -51.881
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -537.612189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.612189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.767997 (E_RNA)
where:
Base-Base interactions energy: -376.292
where: short stacking energy: -147.813
Base-Backbone interact. energy: -0.016
local terms energy: -161.460531
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -46.647
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: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -531.681769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.919420 (E_RNA)
where:
Base-Base interactions energy: -386.697
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.003
local terms energy: -145.219010
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -45.529
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: 7
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -534.612670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.699051 (E_RNA)
where:
Base-Base interactions energy: -374.738
where: short stacking energy: -150.030
Base-Backbone interact. energy: -0.008
local terms energy: -159.953207
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -33.986
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -47.313
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: 7, replica: 1
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -525.190317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.190317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.150395 (E_RNA)
where:
Base-Base interactions energy: -371.202
where: short stacking energy: -144.959
Base-Backbone interact. energy: -0.006
local terms energy: -154.942759
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -23.596
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -500.268235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.268235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.353996 (E_RNA)
where:
Base-Base interactions energy: -368.649
where: short stacking energy: -133.089
Base-Backbone interact. energy: -0.124
local terms energy: -131.581150
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -41.290
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -497.867966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.867966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.664040 (E_RNA)
where:
Base-Base interactions energy: -367.545
where: short stacking energy: -146.167
Base-Backbone interact. energy: -0.211
local terms energy: -131.140847
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -25.159
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -44.117
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -489.019697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.019697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.421948 (E_RNA)
where:
Base-Base interactions energy: -365.826
where: short stacking energy: -144.839
Base-Backbone interact. energy: -0.228
local terms energy: -123.367768
where:
bonds (distance) C4'-P energy: -17.945
bonds (distance) P-C4' energy: -19.441
flat angles C4'-P-C4' energy: -23.516
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: -49.946
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -567.962890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.962890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.303528 (E_RNA)
where:
Base-Base interactions energy: -398.515
where: short stacking energy: -157.731
Base-Backbone interact. energy: -0.124
local terms energy: -169.664757
where:
bonds (distance) C4'-P energy: -31.191
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -559.681399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.681399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.846320 (E_RNA)
where:
Base-Base interactions energy: -405.025
where: short stacking energy: -157.647
Base-Backbone interact. energy: -0.008
local terms energy: -154.813443
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -555.301107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.301107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.429582 (E_RNA)
where:
Base-Base interactions energy: -390.749
where: short stacking energy: -157.934
Base-Backbone interact. energy: 0.199
local terms energy: -165.412334
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -50.654
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -536.144206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.144206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.461840 (E_RNA)
where:
Base-Base interactions energy: -386.322
where: short stacking energy: -153.742
Base-Backbone interact. energy: -0.001
local terms energy: -150.138171
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -534.526396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.770132 (E_RNA)
where:
Base-Base interactions energy: -388.616
where: short stacking energy: -152.445
Base-Backbone interact. energy: -0.238
local terms energy: -145.915867
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -49.037
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: 1
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -528.810139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.810139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.250979 (E_RNA)
where:
Base-Base interactions energy: -379.854
where: short stacking energy: -151.889
Base-Backbone interact. energy: 0.085
local terms energy: -149.481879
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -46.732
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -524.099658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.099658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.481781 (E_RNA)
where:
Base-Base interactions energy: -370.465
where: short stacking energy: -147.597
Base-Backbone interact. energy: -0.022
local terms energy: -153.995500
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -490.437366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.618032 (E_RNA)
where:
Base-Base interactions energy: -359.746
where: short stacking energy: -136.169
Base-Backbone interact. energy: 0.577
local terms energy: -131.449635
where:
bonds (distance) C4'-P energy: -14.485
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -42.638
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -486.390132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.390132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.654290 (E_RNA)
where:
Base-Base interactions energy: -348.393
where: short stacking energy: -131.745
Base-Backbone interact. energy: -0.197
local terms energy: -138.880074
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -42.713
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -490.867991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.867991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.927329 (E_RNA)
where:
Base-Base interactions energy: -367.392
where: short stacking energy: -145.447
Base-Backbone interact. energy: -0.010
local terms energy: -124.525480
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -13.832
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -45.083
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: 1, replica: 10
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -564.097840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.109324 (E_RNA)
where:
Base-Base interactions energy: -400.661
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.001
local terms energy: -163.448090
where:
bonds (distance) C4'-P energy: -28.613
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: -49.819
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -560.591934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.591934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.961360 (E_RNA)
where:
Base-Base interactions energy: -399.068
where: short stacking energy: -158.338
Base-Backbone interact. energy: -0.026
local terms energy: -161.951209
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -49.652
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -549.447681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.447681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.724137 (E_RNA)
where:
Base-Base interactions energy: -394.366
where: short stacking energy: -157.372
Base-Backbone interact. energy: -0.310
local terms energy: -155.048501
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -544.869578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.869578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.021891 (E_RNA)
where:
Base-Base interactions energy: -392.158
where: short stacking energy: -154.751
Base-Backbone interact. energy: -0.001
local terms energy: -153.671821
where:
bonds (distance) C4'-P energy: -20.815
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -50.530
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -532.856591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.973282 (E_RNA)
where:
Base-Base interactions energy: -382.638
where: short stacking energy: -147.338
Base-Backbone interact. energy: -0.009
local terms energy: -150.473889
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -521.800993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.800993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.841665 (E_RNA)
where:
Base-Base interactions energy: -364.539
where: short stacking energy: -149.836
Base-Backbone interact. energy: -0.118
local terms energy: -158.184557
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -51.146
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: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -511.727307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.727307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.911916 (E_RNA)
where:
Base-Base interactions energy: -368.307
where: short stacking energy: -138.184
Base-Backbone interact. energy: -0.345
local terms energy: -143.259765
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -24.009
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -40.769
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -510.797872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.797872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.367560 (E_RNA)
where:
Base-Base interactions energy: -375.445
where: short stacking energy: -144.979
Base-Backbone interact. energy: -0.577
local terms energy: -135.345673
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -23.240
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -488.193527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.031052 (E_RNA)
where:
Base-Base interactions energy: -363.532
where: short stacking energy: -132.659
Base-Backbone interact. energy: -0.006
local terms energy: -131.381487
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -43.032
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.889 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -492.804793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.804793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.364954 (E_RNA)
where:
Base-Base interactions energy: -354.050
where: short stacking energy: -138.446
Base-Backbone interact. energy: -1.071
local terms energy: -139.244191
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -567.137188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.137188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.233181 (E_RNA)
where:
Base-Base interactions energy: -401.014
where: short stacking energy: -160.039
Base-Backbone interact. energy: -0.004
local terms energy: -166.949825
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -31.817
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -52.084
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -551.284069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.284069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.388904 (E_RNA)
where:
Base-Base interactions energy: -393.747
where: short stacking energy: -157.193
Base-Backbone interact. energy: -0.280
local terms energy: -157.361266
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -48.812
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: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -550.038845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.038845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.382784 (E_RNA)
where:
Base-Base interactions energy: -392.783
where: short stacking energy: -157.793
Base-Backbone interact. energy: -0.030
local terms energy: -157.569597
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -51.589
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: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -546.829066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.829066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.003301 (E_RNA)
where:
Base-Base interactions energy: -378.346
where: short stacking energy: -147.277
Base-Backbone interact. energy: -0.052
local terms energy: -168.605656
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -28.957
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -537.441249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.441249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.105319 (E_RNA)
where:
Base-Base interactions energy: -376.875
where: short stacking energy: -147.328
Base-Backbone interact. energy: -0.113
local terms energy: -161.313368
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -524.786365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.786365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.395779 (E_RNA)
where:
Base-Base interactions energy: -387.195
where: short stacking energy: -152.100
Base-Backbone interact. energy: -0.006
local terms energy: -138.194174
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -21.143
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -517.056464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.056464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.342861 (E_RNA)
where:
Base-Base interactions energy: -372.527
where: short stacking energy: -145.714
Base-Backbone interact. energy: -0.138
local terms energy: -144.678390
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -516.678600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.678600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.156447 (E_RNA)
where:
Base-Base interactions energy: -384.411
where: short stacking energy: -151.047
Base-Backbone interact. energy: -0.006
local terms energy: -132.740195
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -15.810
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -43.935
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -487.179733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.179733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.547401 (E_RNA)
where:
Base-Base interactions energy: -356.841
where: short stacking energy: -139.250
Base-Backbone interact. energy: -0.004
local terms energy: -130.722346
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -38.598
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -504.272417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.272417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.691834 (E_RNA)
where:
Base-Base interactions energy: -369.273
where: short stacking energy: -149.927
Base-Backbone interact. energy: -0.005
local terms energy: -135.413656
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -24.119
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -561.162456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.162456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.405761 (E_RNA)
where:
Base-Base interactions energy: -402.567
where: short stacking energy: -158.092
Base-Backbone interact. energy: -0.009
local terms energy: -158.830099
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -48.880
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -552.531145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.531145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.779947 (E_RNA)
where:
Base-Base interactions energy: -401.388
where: short stacking energy: -161.056
Base-Backbone interact. energy: -0.000
local terms energy: -151.392170
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -46.929
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: 5
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -553.158006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.158006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.318652 (E_RNA)
where:
Base-Base interactions energy: -399.259
where: short stacking energy: -158.403
Base-Backbone interact. energy: -0.141
local terms energy: -153.918788
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -50.649
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -535.228223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.228223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.390783 (E_RNA)
where:
Base-Base interactions energy: -382.918
where: short stacking energy: -150.467
Base-Backbone interact. energy: -0.006
local terms energy: -152.466769
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -546.790015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.358966 (E_RNA)
where:
Base-Base interactions energy: -395.875
where: short stacking energy: -154.876
Base-Backbone interact. energy: -0.015
local terms energy: -151.469410
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -27.017
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -518.414075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.414075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.548623 (E_RNA)
where:
Base-Base interactions energy: -382.205
where: short stacking energy: -147.887
Base-Backbone interact. energy: -0.007
local terms energy: -136.336568
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -46.998
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: 6
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -512.318479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.318479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.650355 (E_RNA)
where:
Base-Base interactions energy: -370.840
where: short stacking energy: -146.104
Base-Backbone interact. energy: -0.575
local terms energy: -141.235191
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -47.088
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -503.034558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.365803 (E_RNA)
where:
Base-Base interactions energy: -359.938
where: short stacking energy: -137.418
Base-Backbone interact. energy: -0.067
local terms energy: -143.361173
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -20.002
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -44.156
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: 8
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -514.068103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.068103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.334562 (E_RNA)
where:
Base-Base interactions energy: -363.963
where: short stacking energy: -140.913
Base-Backbone interact. energy: -0.006
local terms energy: -150.365515
where:
bonds (distance) C4'-P energy: -27.664
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -500.581074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.581074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.559974 (E_RNA)
where:
Base-Base interactions energy: -354.814
where: short stacking energy: -135.971
Base-Backbone interact. energy: -0.001
local terms energy: -147.196648
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -43.125
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -561.604308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.604308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.875451 (E_RNA)
where:
Base-Base interactions energy: -389.968
where: short stacking energy: -147.925
Base-Backbone interact. energy: -0.000
local terms energy: -171.906875
where:
bonds (distance) C4'-P energy: -32.586
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -35.337
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -49.302
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: 5
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -552.188556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.188556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.255764 (E_RNA)
where:
Base-Base interactions energy: -397.457
where: short stacking energy: -156.538
Base-Backbone interact. energy: -0.006
local terms energy: -154.792765
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -49.419
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: 2
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -549.810099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.810099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.064839 (E_RNA)
where:
Base-Base interactions energy: -395.686
where: short stacking energy: -159.160
Base-Backbone interact. energy: -0.002
local terms energy: -154.376727
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -48.395
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: 1
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -545.952775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.675565 (E_RNA)
where:
Base-Base interactions energy: -392.262
where: short stacking energy: -158.267
Base-Backbone interact. energy: -0.299
local terms energy: -154.115172
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -45.103
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: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -530.035195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.035195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.345616 (E_RNA)
where:
Base-Base interactions energy: -381.623
where: short stacking energy: -148.025
Base-Backbone interact. energy: -0.051
local terms energy: -149.656163
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -519.827054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.827054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.896130 (E_RNA)
where:
Base-Base interactions energy: -375.176
where: short stacking energy: -149.131
Base-Backbone interact. energy: -0.131
local terms energy: -144.589373
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -23.894
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -46.825
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -516.433961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.433961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.592999 (E_RNA)
where:
Base-Base interactions energy: -373.972
where: short stacking energy: -147.100
Base-Backbone interact. energy: -0.249
local terms energy: -143.259489
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -497.656404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.656404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.259069 (E_RNA)
where:
Base-Base interactions energy: -363.487
where: short stacking energy: -140.431
Base-Backbone interact. energy: 0.321
local terms energy: -135.092924
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -39.667
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -495.506531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.506531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.069171 (E_RNA)
where:
Base-Base interactions energy: -359.457
where: short stacking energy: -135.949
Base-Backbone interact. energy: -0.004
local terms energy: -136.607720
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -39.975
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -507.465811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.337251 (E_RNA)
where:
Base-Base interactions energy: -365.556
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.486
local terms energy: -142.294648
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -553.715893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.715893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.848418 (E_RNA)
where:
Base-Base interactions energy: -405.002
where: short stacking energy: -163.719
Base-Backbone interact. energy: -0.079
local terms energy: -148.767214
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -47.363
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -563.041801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.041801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.136405 (E_RNA)
where:
Base-Base interactions energy: -398.062
where: short stacking energy: -158.072
Base-Backbone interact. energy: -0.577
local terms energy: -164.497537
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -45.853
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: 1
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -541.680060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.865273 (E_RNA)
where:
Base-Base interactions energy: -385.794
where: short stacking energy: -148.045
Base-Backbone interact. energy: -0.001
local terms energy: -156.069798
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -28.170
tors. eta vs tors. theta energy: -46.890
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -542.096320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.096320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.364798 (E_RNA)
where:
Base-Base interactions energy: -391.727
where: short stacking energy: -156.772
Base-Backbone interact. energy: -0.124
local terms energy: -150.513444
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -538.671521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.671521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.901659 (E_RNA)
where:
Base-Base interactions energy: -393.184
where: short stacking energy: -153.768
Base-Backbone interact. energy: -0.043
local terms energy: -146.569553
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -48.315
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -526.318892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.318892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.401546 (E_RNA)
where:
Base-Base interactions energy: -383.158
where: short stacking energy: -148.428
Base-Backbone interact. energy: -0.003
local terms energy: -143.636651
where:
bonds (distance) C4'-P energy: -19.325
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -42.758
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -505.758639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.758639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.032519 (E_RNA)
where:
Base-Base interactions energy: -371.245
where: short stacking energy: -143.066
Base-Backbone interact. energy: -0.014
local terms energy: -136.333804
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -45.607
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -495.268125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.268125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.406947 (E_RNA)
where:
Base-Base interactions energy: -367.344
where: short stacking energy: -142.615
Base-Backbone interact. energy: 1.896
local terms energy: -129.958841
where:
bonds (distance) C4'-P energy: -18.311
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -44.048
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: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -496.260946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.175244 (E_RNA)
where:
Base-Base interactions energy: -358.946
where: short stacking energy: -139.945
Base-Backbone interact. energy: -0.170
local terms energy: -138.058467
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -26.177
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -41.266
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -504.447091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.447091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.846159 (E_RNA)
where:
Base-Base interactions energy: -360.614
where: short stacking energy: -138.609
Base-Backbone interact. energy: -0.100
local terms energy: -144.131757
where:
bonds (distance) C4'-P energy: -21.703
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -44.152
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -557.651281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.651281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.737995 (E_RNA)
where:
Base-Base interactions energy: -396.571
where: short stacking energy: -155.177
Base-Backbone interact. energy: -0.003
local terms energy: -161.163732
where:
bonds (distance) C4'-P energy: -26.755
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -47.625
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: 1
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -558.212778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.212778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.405491 (E_RNA)
where:
Base-Base interactions energy: -402.919
where: short stacking energy: -157.147
Base-Backbone interact. energy: -0.008
local terms energy: -155.477615
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -47.993
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -553.518439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.518439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.828581 (E_RNA)
where:
Base-Base interactions energy: -394.536
where: short stacking energy: -162.919
Base-Backbone interact. energy: -0.046
local terms energy: -160.825967
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -548.907401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.907401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.356247 (E_RNA)
where:
Base-Base interactions energy: -385.307
where: short stacking energy: -153.005
Base-Backbone interact. energy: -0.002
local terms energy: -164.047113
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -538.211109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.211109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.372765 (E_RNA)
where:
Base-Base interactions energy: -389.585
where: short stacking energy: -154.847
Base-Backbone interact. energy: -0.314
local terms energy: -148.473587
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -517.664822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.084991 (E_RNA)
where:
Base-Base interactions energy: -375.193
where: short stacking energy: -145.936
Base-Backbone interact. energy: -0.067
local terms energy: -142.824978
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -510.868594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.868594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.284348 (E_RNA)
where:
Base-Base interactions energy: -371.637
where: short stacking energy: -145.182
Base-Backbone interact. energy: -0.001
local terms energy: -139.646013
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -26.379
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -500.181052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.181052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.820419 (E_RNA)
where:
Base-Base interactions energy: -363.866
where: short stacking energy: -136.050
Base-Backbone interact. energy: -0.149
local terms energy: -136.805428
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -39.264
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: 9
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -501.813315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.813315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.994845 (E_RNA)
where:
Base-Base interactions energy: -364.388
where: short stacking energy: -141.521
Base-Backbone interact. energy: -0.049
local terms energy: -141.020564
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -25.819
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -44.380
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -495.752801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.752801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.939374 (E_RNA)
where:
Base-Base interactions energy: -356.612
where: short stacking energy: -138.993
Base-Backbone interact. energy: -0.001
local terms energy: -139.326276
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -45.638
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -557.764555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.007190 (E_RNA)
where:
Base-Base interactions energy: -397.804
where: short stacking energy: -157.006
Base-Backbone interact. energy: -0.003
local terms energy: -161.172853
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -27.768
tors. eta vs tors. theta energy: -48.817
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -561.586532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.586532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.804658 (E_RNA)
where:
Base-Base interactions energy: -390.133
where: short stacking energy: -152.982
Base-Backbone interact. energy: -0.578
local terms energy: -171.093401
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -49.269
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: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -554.176594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.176594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.639562 (E_RNA)
where:
Base-Base interactions energy: -393.231
where: short stacking energy: -157.745
Base-Backbone interact. energy: -0.137
local terms energy: -162.094201
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -553.934893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.934893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.215331 (E_RNA)
where:
Base-Base interactions energy: -391.946
where: short stacking energy: -152.354
Base-Backbone interact. energy: -0.001
local terms energy: -162.268391
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -26.659
tors. eta vs tors. theta energy: -48.915
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: 6
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -536.557977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.557977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.810290 (E_RNA)
where:
Base-Base interactions energy: -383.395
where: short stacking energy: -151.601
Base-Backbone interact. energy: -0.482
local terms energy: -152.933159
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -46.004
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -526.254667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.468473 (E_RNA)
where:
Base-Base interactions energy: -382.277
where: short stacking energy: -147.887
Base-Backbone interact. energy: -0.049
local terms energy: -144.142418
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -42.628
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -501.841419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.841419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.231413 (E_RNA)
where:
Base-Base interactions energy: -375.990
where: short stacking energy: -144.005
Base-Backbone interact. energy: -0.103
local terms energy: -126.138799
where:
bonds (distance) C4'-P energy: -13.377
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -22.597
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -506.786565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.786565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.246567 (E_RNA)
where:
Base-Base interactions energy: -360.268
where: short stacking energy: -143.771
Base-Backbone interact. energy: -0.005
local terms energy: -146.973118
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -45.419
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: 7
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -495.885363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.885363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.560671 (E_RNA)
where:
Base-Base interactions energy: -353.084
where: short stacking energy: -131.714
Base-Backbone interact. energy: 0.997
local terms energy: -144.473474
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -43.872
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: 10, replica: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -507.718856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.718856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.953979 (E_RNA)
where:
Base-Base interactions energy: -370.680
where: short stacking energy: -144.489
Base-Backbone interact. energy: -0.005
local terms energy: -137.859092
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -43.767
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -566.089152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.134944 (E_RNA)
where:
Base-Base interactions energy: -408.365
where: short stacking energy: -158.917
Base-Backbone interact. energy: -0.582
local terms energy: -157.187898
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -566.688547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.688547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.741833 (E_RNA)
where:
Base-Base interactions energy: -409.311
where: short stacking energy: -152.283
Base-Backbone interact. energy: -0.008
local terms energy: -157.529379
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -26.305
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.053 (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: 10
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -553.835819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.289408 (E_RNA)
where:
Base-Base interactions energy: -394.037
where: short stacking energy: -161.610
Base-Backbone interact. energy: -0.005
local terms energy: -160.248057
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -48.894
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: 6
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -546.038215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.038215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.469738 (E_RNA)
where:
Base-Base interactions energy: -392.792
where: short stacking energy: -160.359
Base-Backbone interact. energy: -0.002
local terms energy: -153.675637
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -31.341
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -50.688
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -541.937337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.937337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.428709 (E_RNA)
where:
Base-Base interactions energy: -381.379
where: short stacking energy: -153.069
Base-Backbone interact. energy: -0.007
local terms energy: -161.042902
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -28.474
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -50.943
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: 6, replica: 3
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -517.865983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.865983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.903962 (E_RNA)
where:
Base-Base interactions energy: -383.409
where: short stacking energy: -152.501
Base-Backbone interact. energy: -0.127
local terms energy: -134.896187
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -23.257
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -534.357234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.357234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.657067 (E_RNA)
where:
Base-Base interactions energy: -385.859
where: short stacking energy: -148.294
Base-Backbone interact. energy: -0.212
local terms energy: -148.586594
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -20.990
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -514.754285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.754285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.055472 (E_RNA)
where:
Base-Base interactions energy: -372.558
where: short stacking energy: -148.150
Base-Backbone interact. energy: -0.002
local terms energy: -142.495743
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -513.064922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.064922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.122914 (E_RNA)
where:
Base-Base interactions energy: -380.683
where: short stacking energy: -155.049
Base-Backbone interact. energy: -0.346
local terms energy: -132.093632
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -11.691
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -48.569
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: 10, replica: 9
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -488.158771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.158771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.443843 (E_RNA)
where:
Base-Base interactions energy: -357.425
where: short stacking energy: -132.705
Base-Backbone interact. energy: -0.331
local terms energy: -130.687811
where:
bonds (distance) C4'-P energy: -12.738
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -24.151
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -43.211
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: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -558.178455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.178455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.954849 (E_RNA)
where:
Base-Base interactions energy: -390.370
where: short stacking energy: -162.420
Base-Backbone interact. energy: -0.014
local terms energy: -169.517497
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -35.365
flat angles P-C4'-P energy: -25.557
tors. eta vs tors. theta energy: -49.083
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -563.927981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.927981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.282758 (E_RNA)
where:
Base-Base interactions energy: -400.587
where: short stacking energy: -158.793
Base-Backbone interact. energy: -0.001
local terms energy: -163.811096
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -32.315
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -551.440012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.440012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.588251 (E_RNA)
where:
Base-Base interactions energy: -390.246
where: short stacking energy: -155.836
Base-Backbone interact. energy: -0.001
local terms energy: -161.341201
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -45.513
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: 6
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -551.904612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.904612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.085067 (E_RNA)
where:
Base-Base interactions energy: -389.092
where: short stacking energy: -152.975
Base-Backbone interact. energy: -0.016
local terms energy: -162.976491
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -49.637
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: 472
Temperature: 1.100000
Total energy: -528.755163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.755163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.796791 (E_RNA)
where:
Base-Base interactions energy: -378.196
where: short stacking energy: -149.382
Base-Backbone interact. energy: -0.176
local terms energy: -150.578052
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 0.042 (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: 3
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -521.281918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.281918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.567696 (E_RNA)
where:
Base-Base interactions energy: -377.944
where: short stacking energy: -147.591
Base-Backbone interact. energy: -0.052
local terms energy: -143.571424
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -44.460
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: 2
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -506.645239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.645239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.001629 (E_RNA)
where:
Base-Base interactions energy: -374.004
where: short stacking energy: -141.964
Base-Backbone interact. energy: -0.042
local terms energy: -132.954845
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -42.648
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: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -503.851505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.229655 (E_RNA)
where:
Base-Base interactions energy: -363.382
where: short stacking energy: -145.292
Base-Backbone interact. energy: -0.107
local terms energy: -140.740889
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -39.718
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -505.496792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.496792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.747692 (E_RNA)
where:
Base-Base interactions energy: -369.862
where: short stacking energy: -148.919
Base-Backbone interact. energy: -0.011
local terms energy: -135.874500
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -43.243
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -465.412513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.412513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.196489 (E_RNA)
where:
Base-Base interactions energy: -338.949
where: short stacking energy: -127.903
Base-Backbone interact. energy: -0.007
local terms energy: -127.695083
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -41.779
Dist. restrs. and SS energy: 0.784 (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: 473
Temperature: 0.900000
Total energy: -565.522335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.621368 (E_RNA)
where:
Base-Base interactions energy: -399.111
where: short stacking energy: -154.801
Base-Backbone interact. energy: -0.038
local terms energy: -166.472186
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -51.289
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: 5
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -551.647401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.647401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.009927 (E_RNA)
where:
Base-Base interactions energy: -394.631
where: short stacking energy: -157.909
Base-Backbone interact. energy: -0.102
local terms energy: -157.276453
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -45.122
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: 10
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -551.241351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.551130 (E_RNA)
where:
Base-Base interactions energy: -388.273
where: short stacking energy: -152.227
Base-Backbone interact. energy: -0.019
local terms energy: -163.643127
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -32.259
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -27.532
tors. eta vs tors. theta energy: -47.502
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -547.353465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.353465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.599157 (E_RNA)
where:
Base-Base interactions energy: -389.366
where: short stacking energy: -149.927
Base-Backbone interact. energy: -0.002
local terms energy: -158.230971
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -537.259223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.259223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.368676 (E_RNA)
where:
Base-Base interactions energy: -389.459
where: short stacking energy: -153.704
Base-Backbone interact. energy: -0.005
local terms energy: -147.904671
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -47.506
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: 473
Temperature: 1.150000
Total energy: -523.005408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.005408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.624174 (E_RNA)
where:
Base-Base interactions energy: -377.276
where: short stacking energy: -139.543
Base-Backbone interact. energy: -0.001
local terms energy: -146.454867
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -522.732006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.732006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.004410 (E_RNA)
where:
Base-Base interactions energy: -369.169
where: short stacking energy: -143.373
Base-Backbone interact. energy: -0.002
local terms energy: -154.225502
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -529.679450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.679450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.819415 (E_RNA)
where:
Base-Base interactions energy: -385.436
where: short stacking energy: -150.671
Base-Backbone interact. energy: -0.239
local terms energy: -144.143818
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -17.895
tors. eta vs tors. theta energy: -49.335
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: 9, replica: 8
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -500.880306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.460450 (E_RNA)
where:
Base-Base interactions energy: -352.512
where: short stacking energy: -137.418
Base-Backbone interact. energy: -0.173
local terms energy: -148.775495
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -45.703
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: 473
Temperature: 1.350000
Total energy: -488.768283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.768283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.959800 (E_RNA)
where:
Base-Base interactions energy: -350.090
where: short stacking energy: -133.664
Base-Backbone interact. energy: 1.439
local terms energy: -140.308731
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -45.476
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -556.589499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.828457 (E_RNA)
where:
Base-Base interactions energy: -392.422
where: short stacking energy: -160.954
Base-Backbone interact. energy: -0.015
local terms energy: -164.391865
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -48.080
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: 5
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -561.685648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.685648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.747193 (E_RNA)
where:
Base-Base interactions energy: -407.184
where: short stacking energy: -160.972
Base-Backbone interact. energy: -0.001
local terms energy: -154.562825
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -49.195
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -550.422543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.987440 (E_RNA)
where:
Base-Base interactions energy: -400.527
where: short stacking energy: -163.262
Base-Backbone interact. energy: -0.001
local terms energy: -150.605324
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -546.380864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.380864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.551041 (E_RNA)
where:
Base-Base interactions energy: -387.428
where: short stacking energy: -151.139
Base-Backbone interact. energy: -0.002
local terms energy: -159.121070
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -31.626
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -49.201
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: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -534.040469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.040469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.272847 (E_RNA)
where:
Base-Base interactions energy: -389.151
where: short stacking energy: -148.791
Base-Backbone interact. energy: -0.007
local terms energy: -145.114118
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -46.310
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: 6, replica: 4
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -532.524701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.524701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.019665 (E_RNA)
where:
Base-Base interactions energy: -385.679
where: short stacking energy: -156.547
Base-Backbone interact. energy: -0.001
local terms energy: -147.340571
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -26.748
tors. eta vs tors. theta energy: -45.833
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: 3
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -525.141226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.141226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.416009 (E_RNA)
where:
Base-Base interactions energy: -382.128
where: short stacking energy: -152.804
Base-Backbone interact. energy: -0.004
local terms energy: -143.283951
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -23.345
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -45.666
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: 8, replica: 7
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -508.810474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.810474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.743523 (E_RNA)
where:
Base-Base interactions energy: -356.859
where: short stacking energy: -139.829
Base-Backbone interact. energy: -0.378
local terms energy: -152.506747
where:
bonds (distance) C4'-P energy: -32.055
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -43.181
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -481.340657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.340657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.693282 (E_RNA)
where:
Base-Base interactions energy: -355.306
where: short stacking energy: -130.623
Base-Backbone interact. energy: -0.003
local terms energy: -126.628579
where:
bonds (distance) C4'-P energy: -13.273
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -39.576
Dist. restrs. and SS energy: 0.353 (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: 8
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -491.227421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.227421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.077647 (E_RNA)
where:
Base-Base interactions energy: -368.867
where: short stacking energy: -137.659
Base-Backbone interact. energy: -0.618
local terms energy: -123.153078
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -11.972
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -43.202
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -562.081853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.081853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.260250 (E_RNA)
where:
Base-Base interactions energy: -397.676
where: short stacking energy: -159.057
Base-Backbone interact. energy: -0.001
local terms energy: -164.583076
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -557.827139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.321204 (E_RNA)
where:
Base-Base interactions energy: -393.334
where: short stacking energy: -153.354
Base-Backbone interact. energy: -0.006
local terms energy: -164.981310
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -31.293
flat angles C4'-P-C4' energy: -34.433
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -47.339
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -549.854031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.854031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.023066 (E_RNA)
where:
Base-Base interactions energy: -395.525
where: short stacking energy: -157.052
Base-Backbone interact. energy: -0.001
local terms energy: -154.497947
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -24.610
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -46.744
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: 6
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -548.041226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.041226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.868953 (E_RNA)
where:
Base-Base interactions energy: -394.320
where: short stacking energy: -150.371
Base-Backbone interact. energy: -0.041
local terms energy: -156.955754
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -538.690706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.016871 (E_RNA)
where:
Base-Base interactions energy: -383.436
where: short stacking energy: -152.620
Base-Backbone interact. energy: -0.041
local terms energy: -155.539467
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -47.768
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: 3
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -523.303657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.303657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.721103 (E_RNA)
where:
Base-Base interactions energy: -375.019
where: short stacking energy: -144.501
Base-Backbone interact. energy: 0.014
local terms energy: -148.716461
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -21.851
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -42.786
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -516.256655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.256655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.792775 (E_RNA)
where:
Base-Base interactions energy: -372.610
where: short stacking energy: -144.183
Base-Backbone interact. energy: -0.283
local terms energy: -143.899887
where:
bonds (distance) C4'-P energy: -21.886
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -25.540
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -503.668442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.668442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.187038 (E_RNA)
where:
Base-Base interactions energy: -359.946
where: short stacking energy: -136.324
Base-Backbone interact. energy: -0.355
local terms energy: -143.886590
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -22.077
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -500.211412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.211412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.926422 (E_RNA)
where:
Base-Base interactions energy: -358.635
where: short stacking energy: -139.738
Base-Backbone interact. energy: -0.001
local terms energy: -142.291158
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -482.650851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.650851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.469894 (E_RNA)
where:
Base-Base interactions energy: -355.841
where: short stacking energy: -130.874
Base-Backbone interact. energy: 2.566
local terms energy: -130.895823
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -42.419
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -569.870341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.870341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.001837 (E_RNA)
where:
Base-Base interactions energy: -408.764
where: short stacking energy: -169.085
Base-Backbone interact. energy: -0.001
local terms energy: -161.236158
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -47.254
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: 1
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -554.457475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.457475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.719857 (E_RNA)
where:
Base-Base interactions energy: -399.077
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.011
local terms energy: -155.631973
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -47.280
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -547.872181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.872181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.894111 (E_RNA)
where:
Base-Base interactions energy: -388.942
where: short stacking energy: -152.888
Base-Backbone interact. energy: -0.020
local terms energy: -158.955089
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -26.731
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -549.700245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.700245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.803316 (E_RNA)
where:
Base-Base interactions energy: -399.805
where: short stacking energy: -161.241
Base-Backbone interact. energy: -0.002
local terms energy: -149.995876
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -49.597
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -541.948788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.948788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.295736 (E_RNA)
where:
Base-Base interactions energy: -396.518
where: short stacking energy: -155.986
Base-Backbone interact. energy: -0.046
local terms energy: -145.731389
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -44.725
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: 3
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -528.694769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.694769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.804347 (E_RNA)
where:
Base-Base interactions energy: -380.544
where: short stacking energy: -150.901
Base-Backbone interact. energy: -0.042
local terms energy: -148.218239
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -512.908334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.908334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.135775 (E_RNA)
where:
Base-Base interactions energy: -369.308
where: short stacking energy: -139.131
Base-Backbone interact. energy: -0.001
local terms energy: -145.732743
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -506.767697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.767697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.014146 (E_RNA)
where:
Base-Base interactions energy: -369.608
where: short stacking energy: -143.150
Base-Backbone interact. energy: -0.215
local terms energy: -137.191632
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -43.456
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -485.728158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.728158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.454270 (E_RNA)
where:
Base-Base interactions energy: -349.226
where: short stacking energy: -133.788
Base-Backbone interact. energy: -0.675
local terms energy: -136.859917
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -42.706
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -495.115372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.115372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.620893 (E_RNA)
where:
Base-Base interactions energy: -362.088
where: short stacking energy: -142.871
Base-Backbone interact. energy: -0.146
local terms energy: -133.387292
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -19.616
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -41.562
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: 1, replica: 5
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -570.236452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.236452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.293018 (E_RNA)
where:
Base-Base interactions energy: -406.421
where: short stacking energy: -162.447
Base-Backbone interact. energy: -0.161
local terms energy: -163.710903
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -50.559
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -560.657121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.657121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.947358 (E_RNA)
where:
Base-Base interactions energy: -395.905
where: short stacking energy: -157.534
Base-Backbone interact. energy: -0.240
local terms energy: -165.841758
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -36.073
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -51.381
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -561.129560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.129560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.256208 (E_RNA)
where:
Base-Base interactions energy: -402.116
where: short stacking energy: -158.386
Base-Backbone interact. energy: -0.137
local terms energy: -159.417818
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -51.196
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -533.551496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.551496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.652203 (E_RNA)
where:
Base-Base interactions energy: -384.144
where: short stacking energy: -152.685
Base-Backbone interact. energy: -0.115
local terms energy: -149.392571
where:
bonds (distance) C4'-P energy: -23.245
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -27.653
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -45.074
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -537.173368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.173368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.271698 (E_RNA)
where:
Base-Base interactions energy: -381.686
where: short stacking energy: -146.987
Base-Backbone interact. energy: -0.002
local terms energy: -155.583773
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -48.316
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -537.081859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.081859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.218089 (E_RNA)
where:
Base-Base interactions energy: -389.191
where: short stacking energy: -151.045
Base-Backbone interact. energy: -0.003
local terms energy: -148.024086
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -46.092
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: 7, replica: 3
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -515.642561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.642561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.034724 (E_RNA)
where:
Base-Base interactions energy: -376.863
where: short stacking energy: -142.771
Base-Backbone interact. energy: -0.049
local terms energy: -139.122809
where:
bonds (distance) C4'-P energy: -21.274
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -505.891374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.891374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.230746 (E_RNA)
where:
Base-Base interactions energy: -370.285
where: short stacking energy: -140.875
Base-Backbone interact. energy: -0.020
local terms energy: -135.926064
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -23.405
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -503.758659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.758659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.303111 (E_RNA)
where:
Base-Base interactions energy: -367.731
where: short stacking energy: -141.756
Base-Backbone interact. energy: -0.072
local terms energy: -137.442085
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -41.350
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -506.330671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.330671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.705432 (E_RNA)
where:
Base-Base interactions energy: -363.691
where: short stacking energy: -138.284
Base-Backbone interact. energy: -0.009
local terms energy: -143.005155
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -45.333
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -562.215212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.215212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.435767 (E_RNA)
where:
Base-Base interactions energy: -393.975
where: short stacking energy: -150.673
Base-Backbone interact. energy: -0.041
local terms energy: -168.419666
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -47.735
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: 6
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -562.692943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.692943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.034459 (E_RNA)
where:
Base-Base interactions energy: -397.600
where: short stacking energy: -160.413
Base-Backbone interact. energy: -0.469
local terms energy: -166.037243
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -50.889
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -553.405976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.405976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.702407 (E_RNA)
where:
Base-Base interactions energy: -403.692
where: short stacking energy: -162.948
Base-Backbone interact. energy: -0.160
local terms energy: -149.849981
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -48.880
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -549.812501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.812501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.003447 (E_RNA)
where:
Base-Base interactions energy: -389.048
where: short stacking energy: -152.060
Base-Backbone interact. energy: -0.014
local terms energy: -160.940975
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -539.553998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.553998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.824080 (E_RNA)
where:
Base-Base interactions energy: -390.638
where: short stacking energy: -152.821
Base-Backbone interact. energy: -0.067
local terms energy: -149.118333
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -46.087
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -519.547157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.547157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.605702 (E_RNA)
where:
Base-Base interactions energy: -369.354
where: short stacking energy: -144.452
Base-Backbone interact. energy: -0.014
local terms energy: -150.237359
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -46.522
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: 7, replica: 3
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -515.498283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.498283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.276633 (E_RNA)
where:
Base-Base interactions energy: -368.092
where: short stacking energy: -141.905
Base-Backbone interact. energy: -0.529
local terms energy: -147.655308
where:
bonds (distance) C4'-P energy: -25.168
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -47.551
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: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -499.816437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.816437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.321236 (E_RNA)
where:
Base-Base interactions energy: -367.042
where: short stacking energy: -140.816
Base-Backbone interact. energy: -0.036
local terms energy: -134.577794
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -43.990
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -502.301494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.106631 (E_RNA)
where:
Base-Base interactions energy: -356.410
where: short stacking energy: -137.494
Base-Backbone interact. energy: -0.064
local terms energy: -147.400276
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -493.139437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.139437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.042395 (E_RNA)
where:
Base-Base interactions energy: -359.900
where: short stacking energy: -148.588
Base-Backbone interact. energy: -0.212
local terms energy: -133.931133
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -43.112
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: 1, replica: 5
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -562.827568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.236106 (E_RNA)
where:
Base-Base interactions energy: -404.102
where: short stacking energy: -162.795
Base-Backbone interact. energy: -0.001
local terms energy: -159.133085
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -22.285
tors. eta vs tors. theta energy: -49.906
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: 479
Temperature: 0.950000
Total energy: -551.107260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.107260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.610719 (E_RNA)
where:
Base-Base interactions energy: -394.063
where: short stacking energy: -154.650
Base-Backbone interact. energy: -0.003
local terms energy: -157.544817
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -48.601
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: 3, replica: 6
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -548.913230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.015824 (E_RNA)
where:
Base-Base interactions energy: -397.187
where: short stacking energy: -155.484
Base-Backbone interact. energy: -0.018
local terms energy: -151.811023
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -21.931
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -51.746
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -538.551152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.551152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.860718 (E_RNA)
where:
Base-Base interactions energy: -379.600
where: short stacking energy: -145.379
Base-Backbone interact. energy: -0.033
local terms energy: -159.609656
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -544.805213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.805213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.945267 (E_RNA)
where:
Base-Base interactions energy: -391.247
where: short stacking energy: -160.587
Base-Backbone interact. energy: -0.002
local terms energy: -153.696151
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -47.235
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -530.696078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.696078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.491899 (E_RNA)
where:
Base-Base interactions energy: -380.055
where: short stacking energy: -154.103
Base-Backbone interact. energy: -0.158
local terms energy: -151.279198
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -518.527210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.527210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.720923 (E_RNA)
where:
Base-Base interactions energy: -380.038
where: short stacking energy: -142.482
Base-Backbone interact. energy: -0.003
local terms energy: -138.680286
where:
bonds (distance) C4'-P energy: -15.447
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -44.483
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: 8, replica: 7
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -526.493081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.493081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.672018 (E_RNA)
where:
Base-Base interactions energy: -375.379
where: short stacking energy: -142.638
Base-Backbone interact. energy: 0.394
local terms energy: -151.686874
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -25.718
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -43.941
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: 9, replica: 8
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -487.101657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.101657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.294811 (E_RNA)
where:
Base-Base interactions energy: -361.515
where: short stacking energy: -137.767
Base-Backbone interact. energy: -0.929
local terms energy: -124.850402
where:
bonds (distance) C4'-P energy: -13.182
bonds (distance) P-C4' energy: -20.409
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -46.130
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: 10, replica: 4
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -497.647105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.647105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.055892 (E_RNA)
where:
Base-Base interactions energy: -364.531
where: short stacking energy: -143.156
Base-Backbone interact. energy: -0.238
local terms energy: -134.873301
where:
bonds (distance) C4'-P energy: -20.425
bonds (distance) P-C4' energy: -23.590
flat angles C4'-P-C4' energy: -22.568
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -44.945
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -562.766085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.932783 (E_RNA)
where:
Base-Base interactions energy: -400.299
where: short stacking energy: -153.830
Base-Backbone interact. energy: -0.018
local terms energy: -166.035499
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -31.877
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -49.920
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -561.338920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.338920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.493721 (E_RNA)
where:
Base-Base interactions energy: -403.178
where: short stacking energy: -163.287
Base-Backbone interact. energy: -0.001
local terms energy: -158.314372
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -49.508
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: 6
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -544.078026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.078026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.195833 (E_RNA)
where:
Base-Base interactions energy: -389.284
where: short stacking energy: -149.699
Base-Backbone interact. energy: -0.079
local terms energy: -154.833330
where:
bonds (distance) C4'-P energy: -23.340
bonds (distance) P-C4' energy: -32.829
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -47.495
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: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -535.813900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.813900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.131557 (E_RNA)
where:
Base-Base interactions energy: -381.712
where: short stacking energy: -153.432
Base-Backbone interact. energy: -0.000
local terms energy: -154.419528
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -535.693788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.693788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.846870 (E_RNA)
where:
Base-Base interactions energy: -394.179
where: short stacking energy: -154.917
Base-Backbone interact. energy: -0.003
local terms energy: -141.664801
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -16.877
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -47.755
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: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -529.270784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.270784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.507210 (E_RNA)
where:
Base-Base interactions energy: -372.855
where: short stacking energy: -145.783
Base-Backbone interact. energy: -0.002
local terms energy: -156.650766
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -47.955
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: 7
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -515.646720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.646720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.947626 (E_RNA)
where:
Base-Base interactions energy: -375.946
where: short stacking energy: -145.336
Base-Backbone interact. energy: -0.231
local terms energy: -139.770190
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -43.818
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: 10
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -502.584030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.584030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.497697 (E_RNA)
where:
Base-Base interactions energy: -362.654
where: short stacking energy: -136.173
Base-Backbone interact. energy: -0.310
local terms energy: -142.325547
where:
bonds (distance) C4'-P energy: -23.385
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -42.305
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -494.140056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.472694 (E_RNA)
where:
Base-Base interactions energy: -353.367
where: short stacking energy: -136.955
Base-Backbone interact. energy: -0.001
local terms energy: -141.103852
where:
bonds (distance) C4'-P energy: -14.899
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -47.680
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -482.682933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.682933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.089133 (E_RNA)
where:
Base-Base interactions energy: -352.245
where: short stacking energy: -131.959
Base-Backbone interact. energy: -0.035
local terms energy: -130.808692
where:
bonds (distance) C4'-P energy: -20.920
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -45.012
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -551.348523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.348523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.785269 (E_RNA)
where:
Base-Base interactions energy: -392.734
where: short stacking energy: -150.919
Base-Backbone interact. energy: -0.131
local terms energy: -159.649192
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -558.926805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.926805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.189492 (E_RNA)
where:
Base-Base interactions energy: -399.116
where: short stacking energy: -156.641
Base-Backbone interact. energy: 0.291
local terms energy: -160.364163
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -47.680
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -546.525286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.525286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.580290 (E_RNA)
where:
Base-Base interactions energy: -393.537
where: short stacking energy: -153.057
Base-Backbone interact. energy: -0.023
local terms energy: -153.252988
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -557.512607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.512607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.722812 (E_RNA)
where:
Base-Base interactions energy: -394.997
where: short stacking energy: -162.305
Base-Backbone interact. energy: -0.003
local terms energy: -162.722919
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -28.944
tors. eta vs tors. theta energy: -49.179
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -535.262243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.262243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.575891 (E_RNA)
where:
Base-Base interactions energy: -386.873
where: short stacking energy: -150.405
Base-Backbone interact. energy: 0.482
local terms energy: -149.766065
where:
bonds (distance) C4'-P energy: -21.522
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -49.365
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -523.600067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.600067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.002274 (E_RNA)
where:
Base-Base interactions energy: -382.083
where: short stacking energy: -151.457
Base-Backbone interact. energy: -0.003
local terms energy: -141.916848
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -26.813
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -517.098582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.098582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.365097 (E_RNA)
where:
Base-Base interactions energy: -369.013
where: short stacking energy: -145.002
Base-Backbone interact. energy: -0.230
local terms energy: -148.121335
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -44.248
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: 8, replica: 4
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -501.970540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.970540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.187431 (E_RNA)
where:
Base-Base interactions energy: -365.760
where: short stacking energy: -142.707
Base-Backbone interact. energy: -0.104
local terms energy: -136.323366
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -41.838
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -493.500695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.217717 (E_RNA)
where:
Base-Base interactions energy: -365.760
where: short stacking energy: -147.025
Base-Backbone interact. energy: -0.082
local terms energy: -130.563230
where:
bonds (distance) C4'-P energy: -29.963
bonds (distance) P-C4' energy: -11.745
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -482.691235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.691235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.037126 (E_RNA)
where:
Base-Base interactions energy: -361.202
where: short stacking energy: -138.300
Base-Backbone interact. energy: -0.075
local terms energy: -121.759545
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -9.601
tors. eta vs tors. theta energy: -43.286
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -566.211634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.211634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.238493 (E_RNA)
where:
Base-Base interactions energy: -407.760
where: short stacking energy: -168.598
Base-Backbone interact. energy: -0.012
local terms energy: -158.466639
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -50.503
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: 482
Temperature: 0.950000
Total energy: -553.942396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.942396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.108506 (E_RNA)
where:
Base-Base interactions energy: -399.222
where: short stacking energy: -160.144
Base-Backbone interact. energy: -0.238
local terms energy: -154.648357
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -554.021108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.021108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.203751 (E_RNA)
where:
Base-Base interactions energy: -391.553
where: short stacking energy: -158.136
Base-Backbone interact. energy: -0.001
local terms energy: -162.649742
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -50.762
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -546.932765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.176767 (E_RNA)
where:
Base-Base interactions energy: -396.652
where: short stacking energy: -156.971
Base-Backbone interact. energy: -0.089
local terms energy: -151.987429
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -21.430
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -523.949076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.949076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.299231 (E_RNA)
where:
Base-Base interactions energy: -375.006
where: short stacking energy: -146.941
Base-Backbone interact. energy: -0.021
local terms energy: -149.271837
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -32.413
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -43.222
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: 9
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -522.272015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.272015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.500742 (E_RNA)
where:
Base-Base interactions energy: -384.334
where: short stacking energy: -147.899
Base-Backbone interact. energy: -0.593
local terms energy: -139.030068
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -516.563126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.563126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.607982 (E_RNA)
where:
Base-Base interactions energy: -382.457
where: short stacking energy: -147.347
Base-Backbone interact. energy: -0.079
local terms energy: -135.470197
where:
bonds (distance) C4'-P energy: -25.362
bonds (distance) P-C4' energy: -24.288
flat angles C4'-P-C4' energy: -18.717
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -43.271
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -512.507611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.507611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.809820 (E_RNA)
where:
Base-Base interactions energy: -379.195
where: short stacking energy: -148.699
Base-Backbone interact. energy: -0.108
local terms energy: -135.559299
where:
bonds (distance) C4'-P energy: -15.694
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -480.331648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.710596 (E_RNA)
where:
Base-Base interactions energy: -348.677
where: short stacking energy: -133.632
Base-Backbone interact. energy: 1.767
local terms energy: -136.800593
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -39.210
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -475.861508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.861508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.672943 (E_RNA)
where:
Base-Base interactions energy: -343.658
where: short stacking energy: -133.141
Base-Backbone interact. energy: -0.108
local terms energy: -134.531220
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -40.959
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -556.449419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.449419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.675974 (E_RNA)
where:
Base-Base interactions energy: -391.117
where: short stacking energy: -156.085
Base-Backbone interact. energy: -0.001
local terms energy: -165.557249
where:
bonds (distance) C4'-P energy: -28.315
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -49.272
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: 3
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -560.386616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.386616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.442685 (E_RNA)
where:
Base-Base interactions energy: -400.012
where: short stacking energy: -158.191
Base-Backbone interact. energy: -0.009
local terms energy: -160.421662
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -26.533
tors. eta vs tors. theta energy: -49.585
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: 1
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -548.579953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.227042 (E_RNA)
where:
Base-Base interactions energy: -392.782
where: short stacking energy: -158.702
Base-Backbone interact. energy: -0.283
local terms energy: -156.162730
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -48.588
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: 4, replica: 6
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -544.827232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.827232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.928433 (E_RNA)
where:
Base-Base interactions energy: -384.936
where: short stacking energy: -151.375
Base-Backbone interact. energy: -0.002
local terms energy: -159.990496
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -30.578
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -46.194
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -530.465523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.465523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.025737 (E_RNA)
where:
Base-Base interactions energy: -386.700
where: short stacking energy: -151.434
Base-Backbone interact. energy: -0.012
local terms energy: -144.314334
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -44.710
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: 6, replica: 7
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -531.505342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.505342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.749688 (E_RNA)
where:
Base-Base interactions energy: -382.871
where: short stacking energy: -149.872
Base-Backbone interact. energy: 0.100
local terms energy: -149.926817
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -508.122142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.122142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.405583 (E_RNA)
where:
Base-Base interactions energy: -378.464
where: short stacking energy: -150.139
Base-Backbone interact. energy: -0.012
local terms energy: -129.929128
where:
bonds (distance) C4'-P energy: -12.995
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -24.951
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -48.304
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -484.353046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.353046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.569577 (E_RNA)
where:
Base-Base interactions energy: -360.691
where: short stacking energy: -135.417
Base-Backbone interact. energy: 0.732
local terms energy: -124.610661
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -484.997149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.997149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.380492 (E_RNA)
where:
Base-Base interactions energy: -360.003
where: short stacking energy: -135.607
Base-Backbone interact. energy: -0.323
local terms energy: -125.055270
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -488.680399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.499031 (E_RNA)
where:
Base-Base interactions energy: -357.391
where: short stacking energy: -135.699
Base-Backbone interact. energy: 0.069
local terms energy: -132.177620
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -43.648
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -561.897603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.182965 (E_RNA)
where:
Base-Base interactions energy: -401.193
where: short stacking energy: -160.962
Base-Backbone interact. energy: -0.005
local terms energy: -160.985302
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -48.542
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: 5
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -549.684541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.684541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.079201 (E_RNA)
where:
Base-Base interactions energy: -393.338
where: short stacking energy: -152.162
Base-Backbone interact. energy: -0.588
local terms energy: -156.153308
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -47.787
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: 3, replica: 6
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -550.492422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.620684 (E_RNA)
where:
Base-Base interactions energy: -396.153
where: short stacking energy: -157.190
Base-Backbone interact. energy: -0.041
local terms energy: -154.425780
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -545.045188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.045188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.195331 (E_RNA)
where:
Base-Base interactions energy: -397.350
where: short stacking energy: -158.425
Base-Backbone interact. energy: -0.029
local terms energy: -147.815689
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -527.889361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.033479 (E_RNA)
where:
Base-Base interactions energy: -382.851
where: short stacking energy: -150.202
Base-Backbone interact. energy: -0.106
local terms energy: -145.077246
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -522.701515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.701515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.801594 (E_RNA)
where:
Base-Base interactions energy: -380.290
where: short stacking energy: -151.818
Base-Backbone interact. energy: -0.404
local terms energy: -143.451409
where:
bonds (distance) C4'-P energy: -20.765
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -23.303
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -510.916670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.916670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.472838 (E_RNA)
where:
Base-Base interactions energy: -368.019
where: short stacking energy: -143.570
Base-Backbone interact. energy: -0.004
local terms energy: -143.449167
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -30.075
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -494.983527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.237399 (E_RNA)
where:
Base-Base interactions energy: -359.982
where: short stacking energy: -135.213
Base-Backbone interact. energy: -0.004
local terms energy: -135.337672
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -495.307775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.808813 (E_RNA)
where:
Base-Base interactions energy: -356.479
where: short stacking energy: -131.384
Base-Backbone interact. energy: -0.286
local terms energy: -139.256757
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -14.447
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -504.520777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.520777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.673043 (E_RNA)
where:
Base-Base interactions energy: -376.503
where: short stacking energy: -142.147
Base-Backbone interact. energy: -0.132
local terms energy: -128.037927
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -16.630
flat angles C4'-P-C4' energy: -28.169
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -562.195987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.195987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.423758 (E_RNA)
where:
Base-Base interactions energy: -408.052
where: short stacking energy: -164.115
Base-Backbone interact. energy: -0.220
local terms energy: -154.151611
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -50.817
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: 6
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -554.415777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.415777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.586215 (E_RNA)
where:
Base-Base interactions energy: -395.697
where: short stacking energy: -148.780
Base-Backbone interact. energy: -0.001
local terms energy: -159.207947
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -49.241
Dist. restrs. and SS energy: 0.170 (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: 5
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -543.136106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.136106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.148663 (E_RNA)
where:
Base-Base interactions energy: -389.795
where: short stacking energy: -153.994
Base-Backbone interact. energy: -0.030
local terms energy: -153.323422
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -47.603
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: 4, replica: 1
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -538.333982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.333982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.718913 (E_RNA)
where:
Base-Base interactions energy: -383.845
where: short stacking energy: -152.071
Base-Backbone interact. energy: -0.243
local terms energy: -157.047911
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -534.756095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.756095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.886069 (E_RNA)
where:
Base-Base interactions energy: -375.581
where: short stacking energy: -138.968
Base-Backbone interact. energy: -0.098
local terms energy: -159.206581
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -47.590
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -520.682495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.682495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.088919 (E_RNA)
where:
Base-Base interactions energy: -384.305
where: short stacking energy: -151.310
Base-Backbone interact. energy: -0.019
local terms energy: -138.870046
where:
bonds (distance) C4'-P energy: -12.499
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -507.267467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.267467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.597015 (E_RNA)
where:
Base-Base interactions energy: -366.013
where: short stacking energy: -140.481
Base-Backbone interact. energy: -0.325
local terms energy: -143.994913
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -27.730
flat angles P-C4'-P energy: -19.001
tors. eta vs tors. theta energy: -46.273
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -519.320824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.320824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.603327 (E_RNA)
where:
Base-Base interactions energy: -377.177
where: short stacking energy: -144.700
Base-Backbone interact. energy: -0.008
local terms energy: -142.418166
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -45.092
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: 9, replica: 10
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -495.914778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.914778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.195363 (E_RNA)
where:
Base-Base interactions energy: -367.248
where: short stacking energy: -134.751
Base-Backbone interact. energy: -0.011
local terms energy: -128.935722
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -24.217
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -42.346
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: 10, replica: 8
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -499.311325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.311325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.540050 (E_RNA)
where:
Base-Base interactions energy: -357.542
where: short stacking energy: -142.352
Base-Backbone interact. energy: -0.185
local terms energy: -141.812751
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -42.230
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -568.951775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.951775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.009589 (E_RNA)
where:
Base-Base interactions energy: -401.445
where: short stacking energy: -157.496
Base-Backbone interact. energy: -0.131
local terms energy: -167.888237
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -32.290
flat angles C4'-P-C4' energy: -34.990
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -50.337
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -561.630437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.630437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.826272 (E_RNA)
where:
Base-Base interactions energy: -404.592
where: short stacking energy: -163.003
Base-Backbone interact. energy: -0.019
local terms energy: -157.214611
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -49.585
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: 1
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -553.103083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.103083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.191747 (E_RNA)
where:
Base-Base interactions energy: -392.602
where: short stacking energy: -151.507
Base-Backbone interact. energy: -0.641
local terms energy: -160.014706
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -35.757
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -47.195
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -535.606270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.606270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.090712 (E_RNA)
where:
Base-Base interactions energy: -385.218
where: short stacking energy: -141.420
Base-Backbone interact. energy: -0.019
local terms energy: -150.853589
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -42.967
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: 486
Temperature: 1.100000
Total energy: -533.084373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.084373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.157185 (E_RNA)
where:
Base-Base interactions energy: -384.244
where: short stacking energy: -147.862
Base-Backbone interact. energy: -0.046
local terms energy: -148.866539
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -43.976
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: 2
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -539.390294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.390294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.057622 (E_RNA)
where:
Base-Base interactions energy: -377.092
where: short stacking energy: -149.907
Base-Backbone interact. energy: -0.002
local terms energy: -162.963806
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -26.763
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -512.667204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.019532 (E_RNA)
where:
Base-Base interactions energy: -375.910
where: short stacking energy: -146.414
Base-Backbone interact. energy: -0.099
local terms energy: -139.731168
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -31.452
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -491.284577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.284577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.924609 (E_RNA)
where:
Base-Base interactions energy: -358.591
where: short stacking energy: -138.865
Base-Backbone interact. energy: -0.110
local terms energy: -133.223088
where:
bonds (distance) C4'-P energy: -19.242
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -41.619
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -509.541782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.541782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.129278 (E_RNA)
where:
Base-Base interactions energy: -372.242
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.008
local terms energy: -137.879575
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -24.600
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -44.238
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -489.545441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.236440 (E_RNA)
where:
Base-Base interactions energy: -351.250
where: short stacking energy: -126.902
Base-Backbone interact. energy: -0.006
local terms energy: -138.980435
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -41.090
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: 1, replica: 6
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -570.470923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.470923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.485315 (E_RNA)
where:
Base-Base interactions energy: -409.068
where: short stacking energy: -162.646
Base-Backbone interact. energy: -0.005
local terms energy: -161.544561
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -48.047
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -554.026200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.026200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.301087 (E_RNA)
where:
Base-Base interactions energy: -396.926
where: short stacking energy: -155.849
Base-Backbone interact. energy: 0.148
local terms energy: -158.739049
where:
bonds (distance) C4'-P energy: -29.446
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -546.466116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.466116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.835094 (E_RNA)
where:
Base-Base interactions energy: -386.611
where: short stacking energy: -150.852
Base-Backbone interact. energy: -0.004
local terms energy: -160.219359
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -33.795
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -47.059
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: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -543.528796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.528796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.433547 (E_RNA)
where:
Base-Base interactions energy: -391.299
where: short stacking energy: -156.176
Base-Backbone interact. energy: -0.002
local terms energy: -153.132527
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -527.164456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.164456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.179543 (E_RNA)
where:
Base-Base interactions energy: -369.970
where: short stacking energy: -138.520
Base-Backbone interact. energy: 1.097
local terms energy: -158.306189
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -26.964
tors. eta vs tors. theta energy: -43.139
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: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -535.056798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.056798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.364036 (E_RNA)
where:
Base-Base interactions energy: -382.346
where: short stacking energy: -154.709
Base-Backbone interact. energy: -0.014
local terms energy: -153.004360
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -46.647
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: 7
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -523.095996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.095996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.585116 (E_RNA)
where:
Base-Base interactions energy: -372.840
where: short stacking energy: -139.717
Base-Backbone interact. energy: -0.034
local terms energy: -150.711007
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -493.287361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.287361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.585424 (E_RNA)
where:
Base-Base interactions energy: -362.218
where: short stacking energy: -135.105
Base-Backbone interact. energy: -0.025
local terms energy: -131.341559
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -43.370
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: 9, replica: 10
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -504.097239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.097239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.445776 (E_RNA)
where:
Base-Base interactions energy: -360.504
where: short stacking energy: -134.344
Base-Backbone interact. energy: 0.132
local terms energy: -144.078315
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -44.477
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -496.482208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.482208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.991069 (E_RNA)
where:
Base-Base interactions energy: -359.833
where: short stacking energy: -133.523
Base-Backbone interact. energy: -0.246
local terms energy: -139.412725
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -44.045
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -565.426148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.426148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.795820 (E_RNA)
where:
Base-Base interactions energy: -395.216
where: short stacking energy: -156.933
Base-Backbone interact. energy: -0.003
local terms energy: -171.125493
where:
bonds (distance) C4'-P energy: -32.095
bonds (distance) P-C4' energy: -30.187
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -48.465
Dist. restrs. and SS energy: 0.370 (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: 6
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -558.540367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.540367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.685249 (E_RNA)
where:
Base-Base interactions energy: -401.380
where: short stacking energy: -160.379
Base-Backbone interact. energy: -0.003
local terms energy: -160.609653
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -49.078
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -541.723346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.723346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.868790 (E_RNA)
where:
Base-Base interactions energy: -385.829
where: short stacking energy: -143.432
Base-Backbone interact. energy: -0.004
local terms energy: -156.332294
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -45.508
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -538.155242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.155242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.389823 (E_RNA)
where:
Base-Base interactions energy: -396.208
where: short stacking energy: -155.734
Base-Backbone interact. energy: -0.013
local terms energy: -142.575861
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -23.853
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -526.622306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.622306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.783861 (E_RNA)
where:
Base-Base interactions energy: -381.407
where: short stacking energy: -145.285
Base-Backbone interact. energy: -0.001
local terms energy: -145.375731
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -26.679
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -519.370052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.370052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.515806 (E_RNA)
where:
Base-Base interactions energy: -372.650
where: short stacking energy: -146.752
Base-Backbone interact. energy: -0.028
local terms energy: -146.838011
where:
bonds (distance) C4'-P energy: -21.887
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -487.214955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.214955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.272700 (E_RNA)
where:
Base-Base interactions energy: -354.963
where: short stacking energy: -134.753
Base-Backbone interact. energy: 0.648
local terms energy: -132.957371
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -24.265
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -36.552
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: 8, replica: 7
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -514.803759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.803759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.438872 (E_RNA)
where:
Base-Base interactions energy: -371.818
where: short stacking energy: -146.409
Base-Backbone interact. energy: -0.004
local terms energy: -143.812745
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -21.739
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -490.191046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.191046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.654864 (E_RNA)
where:
Base-Base interactions energy: -357.325
where: short stacking energy: -134.395
Base-Backbone interact. energy: -0.110
local terms energy: -133.219535
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -490.769970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.769970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.182659 (E_RNA)
where:
Base-Base interactions energy: -348.883
where: short stacking energy: -131.458
Base-Backbone interact. energy: 0.468
local terms energy: -142.768511
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -41.586
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: 489
Temperature: 0.900000
Total energy: -563.587191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.695490 (E_RNA)
where:
Base-Base interactions energy: -398.708
where: short stacking energy: -155.097
Base-Backbone interact. energy: -0.008
local terms energy: -165.905019
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -30.888
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -554.613796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.866139 (E_RNA)
where:
Base-Base interactions energy: -392.271
where: short stacking energy: -153.572
Base-Backbone interact. energy: -0.171
local terms energy: -162.424462
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -49.306
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: 9
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -555.636576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.636576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.065828 (E_RNA)
where:
Base-Base interactions energy: -389.955
where: short stacking energy: -152.104
Base-Backbone interact. energy: -0.075
local terms energy: -166.036306
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -33.845
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -537.819665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.819665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.157698 (E_RNA)
where:
Base-Base interactions energy: -391.279
where: short stacking energy: -155.979
Base-Backbone interact. energy: -0.012
local terms energy: -146.867486
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -48.895
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: 489
Temperature: 1.100000
Total energy: -526.862353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.862353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.205493 (E_RNA)
where:
Base-Base interactions energy: -376.529
where: short stacking energy: -146.483
Base-Backbone interact. energy: -0.272
local terms energy: -150.405083
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -44.727
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: 6, replica: 5
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -529.004811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.004811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.443821 (E_RNA)
where:
Base-Base interactions energy: -380.367
where: short stacking energy: -151.976
Base-Backbone interact. energy: -0.002
local terms energy: -149.645890
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.439 (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: 489
Temperature: 1.200000
Total energy: -491.886569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.886569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.997505 (E_RNA)
where:
Base-Base interactions energy: -365.486
where: short stacking energy: -144.649
Base-Backbone interact. energy: -1.196
local terms energy: -125.316119
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -14.228
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -39.769
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -492.197962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.197962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.640576 (E_RNA)
where:
Base-Base interactions energy: -355.314
where: short stacking energy: -137.286
Base-Backbone interact. energy: 0.217
local terms energy: -137.543131
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -27.247
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -40.201
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -505.178730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.178730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.256002 (E_RNA)
where:
Base-Base interactions energy: -357.561
where: short stacking energy: -133.568
Base-Backbone interact. energy: -0.394
local terms energy: -150.320202
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -44.290
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -483.187409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.187409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.526687 (E_RNA)
where:
Base-Base interactions energy: -351.092
where: short stacking energy: -128.224
Base-Backbone interact. energy: 0.381
local terms energy: -133.683145
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -26.399
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -42.502
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -570.351169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.351169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.842702 (E_RNA)
where:
Base-Base interactions energy: -408.860
where: short stacking energy: -162.929
Base-Backbone interact. energy: 1.142
local terms energy: -164.729501
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -51.765
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -551.029897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.029897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.275054 (E_RNA)
where:
Base-Base interactions energy: -384.057
where: short stacking energy: -155.495
Base-Backbone interact. energy: -0.006
local terms energy: -167.211417
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -49.699
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -545.635829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.635829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.812553 (E_RNA)
where:
Base-Base interactions energy: -387.610
where: short stacking energy: -154.779
Base-Backbone interact. energy: -0.007
local terms energy: -158.195617
where:
bonds (distance) C4'-P energy: -32.800
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -48.570
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: 490
Temperature: 1.050000
Total energy: -552.238068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.238068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.288621 (E_RNA)
where:
Base-Base interactions energy: -386.733
where: short stacking energy: -152.428
Base-Backbone interact. energy: -0.280
local terms energy: -165.275741
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -51.140
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: 5, replica: 2
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -533.462859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.462859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.545432 (E_RNA)
where:
Base-Base interactions energy: -390.652
where: short stacking energy: -158.373
Base-Backbone interact. energy: -0.123
local terms energy: -142.770296
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -47.976
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -518.553762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.553762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.836596 (E_RNA)
where:
Base-Base interactions energy: -381.114
where: short stacking energy: -147.783
Base-Backbone interact. energy: -0.006
local terms energy: -137.716973
where:
bonds (distance) C4'-P energy: -16.758
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -46.619
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -520.458402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.458402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.717702 (E_RNA)
where:
Base-Base interactions energy: -370.600
where: short stacking energy: -141.974
Base-Backbone interact. energy: -0.002
local terms energy: -153.189297
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -27.107
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -45.951
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -509.914384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.914384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.476262 (E_RNA)
where:
Base-Base interactions energy: -370.773
where: short stacking energy: -144.547
Base-Backbone interact. energy: -0.062
local terms energy: -139.640746
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -45.507
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: 9, replica: 8
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -486.805761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.805761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.077821 (E_RNA)
where:
Base-Base interactions energy: -358.769
where: short stacking energy: -139.508
Base-Backbone interact. energy: -0.293
local terms energy: -132.860704
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -44.301
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.845 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -500.013533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.013533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.541317 (E_RNA)
where:
Base-Base interactions energy: -368.112
where: short stacking energy: -130.129
Base-Backbone interact. energy: -0.058
local terms energy: -133.111591
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -42.427
Dist. restrs. and SS energy: 0.528 (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: 1
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -563.633079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.633079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.955511 (E_RNA)
where:
Base-Base interactions energy: -401.480
where: short stacking energy: -155.927
Base-Backbone interact. energy: -0.081
local terms energy: -164.594702
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -556.686173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.686173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.899487 (E_RNA)
where:
Base-Base interactions energy: -398.134
where: short stacking energy: -157.347
Base-Backbone interact. energy: -0.003
local terms energy: -158.761773
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -48.228
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: 6
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -543.886168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.886168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.171050 (E_RNA)
where:
Base-Base interactions energy: -383.063
where: short stacking energy: -153.056
Base-Backbone interact. energy: -0.160
local terms energy: -160.948640
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -49.406
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: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -542.056006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.056006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.158208 (E_RNA)
where:
Base-Base interactions energy: -392.938
where: short stacking energy: -154.308
Base-Backbone interact. energy: -0.003
local terms energy: -149.218118
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -49.517
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -534.724585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.724585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.921645 (E_RNA)
where:
Base-Base interactions energy: -374.419
where: short stacking energy: -148.937
Base-Backbone interact. energy: -0.006
local terms energy: -160.497171
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -32.453
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -520.610513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.610513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.292442 (E_RNA)
where:
Base-Base interactions energy: -372.428
where: short stacking energy: -139.577
Base-Backbone interact. energy: -0.128
local terms energy: -148.736485
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -44.797
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: 7, replica: 4
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -515.046942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.290986 (E_RNA)
where:
Base-Base interactions energy: -376.290
where: short stacking energy: -143.332
Base-Backbone interact. energy: -0.039
local terms energy: -139.467771
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -512.543757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.816024 (E_RNA)
where:
Base-Base interactions energy: -372.282
where: short stacking energy: -143.186
Base-Backbone interact. energy: -0.002
local terms energy: -142.727367
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -494.757952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.757952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.179613 (E_RNA)
where:
Base-Base interactions energy: -362.162
where: short stacking energy: -138.948
Base-Backbone interact. energy: -0.001
local terms energy: -134.333343
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -22.269
flat angles C4'-P-C4' energy: -24.586
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -42.318
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -491.693161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.937632 (E_RNA)
where:
Base-Base interactions energy: -351.187
where: short stacking energy: -134.748
Base-Backbone interact. energy: -0.010
local terms energy: -141.459908
where:
bonds (distance) C4'-P energy: -20.534
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -45.495
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -566.614928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.614928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.833923 (E_RNA)
where:
Base-Base interactions energy: -403.065
where: short stacking energy: -158.601
Base-Backbone interact. energy: -0.126
local terms energy: -163.643698
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -25.906
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -558.465370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.465370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.594404 (E_RNA)
where:
Base-Base interactions energy: -402.202
where: short stacking energy: -160.640
Base-Backbone interact. energy: -0.064
local terms energy: -158.626264
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -546.801865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.801865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.440768 (E_RNA)
where:
Base-Base interactions energy: -390.108
where: short stacking energy: -153.843
Base-Backbone interact. energy: -0.012
local terms energy: -157.320680
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -49.841
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -546.779827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.779827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.362607 (E_RNA)
where:
Base-Base interactions energy: -383.048
where: short stacking energy: -155.147
Base-Backbone interact. energy: -0.070
local terms energy: -165.750703
where:
bonds (distance) C4'-P energy: -29.720
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -35.689
flat angles P-C4'-P energy: -28.719
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -537.680956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.680956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.948844 (E_RNA)
where:
Base-Base interactions energy: -381.121
where: short stacking energy: -150.162
Base-Backbone interact. energy: -0.006
local terms energy: -156.821735
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -45.584
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: 492
Temperature: 1.150000
Total energy: -523.864943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.864943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.204368 (E_RNA)
where:
Base-Base interactions energy: -375.438
where: short stacking energy: -143.121
Base-Backbone interact. energy: -0.002
local terms energy: -148.764251
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -43.780
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: 10
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -518.283654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.283654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.761363 (E_RNA)
where:
Base-Base interactions energy: -366.509
where: short stacking energy: -146.934
Base-Backbone interact. energy: -0.289
local terms energy: -156.301820
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -28.857
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -49.343
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.338 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -509.775965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.796479 (E_RNA)
where:
Base-Base interactions energy: -370.077
where: short stacking energy: -148.018
Base-Backbone interact. energy: 0.346
local terms energy: -142.359445
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -505.000779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.137634 (E_RNA)
where:
Base-Base interactions energy: -356.666
where: short stacking energy: -136.099
Base-Backbone interact. energy: -0.001
local terms energy: -148.827380
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -26.621
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -44.508
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -476.620927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.620927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.247302 (E_RNA)
where:
Base-Base interactions energy: -333.197
where: short stacking energy: -133.301
Base-Backbone interact. energy: -0.103
local terms energy: -143.947707
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -44.572
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -559.739498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.739498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.842769 (E_RNA)
where:
Base-Base interactions energy: -391.252
where: short stacking energy: -158.467
Base-Backbone interact. energy: -0.003
local terms energy: -168.587698
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -34.238
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -49.169
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: 1
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -558.761946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.761946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.849970 (E_RNA)
where:
Base-Base interactions energy: -398.688
where: short stacking energy: -163.936
Base-Backbone interact. energy: -0.813
local terms energy: -159.348367
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -34.442
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -49.353
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: 2
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -543.944690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.371206 (E_RNA)
where:
Base-Base interactions energy: -386.893
where: short stacking energy: -151.537
Base-Backbone interact. energy: -0.002
local terms energy: -157.475860
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -28.857
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -43.233
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -538.830606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.830606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.011719 (E_RNA)
where:
Base-Base interactions energy: -383.248
where: short stacking energy: -150.362
Base-Backbone interact. energy: -0.003
local terms energy: -156.299164
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -539.822182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.822182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.292722 (E_RNA)
where:
Base-Base interactions energy: -385.617
where: short stacking energy: -159.683
Base-Backbone interact. energy: -0.041
local terms energy: -159.248817
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -49.501
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.614 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -525.329236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.329236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.610045 (E_RNA)
where:
Base-Base interactions energy: -375.356
where: short stacking energy: -143.171
Base-Backbone interact. energy: -0.322
local terms energy: -149.932033
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -44.963
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -520.341618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.341618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.834090 (E_RNA)
where:
Base-Base interactions energy: -376.845
where: short stacking energy: -149.700
Base-Backbone interact. energy: -0.291
local terms energy: -143.697869
where:
bonds (distance) C4'-P energy: -21.516
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -506.170157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.170157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.479389 (E_RNA)
where:
Base-Base interactions energy: -365.882
where: short stacking energy: -140.224
Base-Backbone interact. energy: -0.206
local terms energy: -141.994680
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -484.265594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.265594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.549721 (E_RNA)
where:
Base-Base interactions energy: -357.632
where: short stacking energy: -137.302
Base-Backbone interact. energy: -0.021
local terms energy: -127.531358
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -42.094
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -489.203592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.639003 (E_RNA)
where:
Base-Base interactions energy: -347.734
where: short stacking energy: -129.767
Base-Backbone interact. energy: -0.459
local terms energy: -141.446586
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -43.428
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -565.383375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.383375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.687203 (E_RNA)
where:
Base-Base interactions energy: -404.759
where: short stacking energy: -159.766
Base-Backbone interact. energy: -0.021
local terms energy: -160.907646
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -49.201
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -563.892222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.892222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.622837 (E_RNA)
where:
Base-Base interactions energy: -391.221
where: short stacking energy: -157.392
Base-Backbone interact. energy: -0.001
local terms energy: -173.401185
where:
bonds (distance) C4'-P energy: -31.898
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: -49.843
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: 5
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -552.750182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.094457 (E_RNA)
where:
Base-Base interactions energy: -399.021
where: short stacking energy: -154.306
Base-Backbone interact. energy: -0.000
local terms energy: -154.072975
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -25.186
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -47.917
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -535.276049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.760535 (E_RNA)
where:
Base-Base interactions energy: -382.357
where: short stacking energy: -151.858
Base-Backbone interact. energy: -1.257
local terms energy: -152.146345
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -45.445
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: 10
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -534.296477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.611810 (E_RNA)
where:
Base-Base interactions energy: -391.738
where: short stacking energy: -152.980
Base-Backbone interact. energy: -0.003
local terms energy: -143.254360
where:
bonds (distance) C4'-P energy: -25.793
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -530.502295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.502295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.870071 (E_RNA)
where:
Base-Base interactions energy: -380.991
where: short stacking energy: -148.971
Base-Backbone interact. energy: -0.003
local terms energy: -151.713907
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -46.782
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -512.200419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.714385 (E_RNA)
where:
Base-Base interactions energy: -367.902
where: short stacking energy: -148.141
Base-Backbone interact. energy: -0.005
local terms energy: -147.517823
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -516.465717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.289008 (E_RNA)
where:
Base-Base interactions energy: -368.673
where: short stacking energy: -151.949
Base-Backbone interact. energy: 0.000
local terms energy: -149.408183
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -49.643
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -502.486095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.486095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.097760 (E_RNA)
where:
Base-Base interactions energy: -360.047
where: short stacking energy: -140.572
Base-Backbone interact. energy: -0.239
local terms energy: -142.811862
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -17.494
tors. eta vs tors. theta energy: -42.833
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: 10, replica: 7
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -481.167297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.167297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.216681 (E_RNA)
where:
Base-Base interactions energy: -348.195
where: short stacking energy: -136.632
Base-Backbone interact. energy: -0.179
local terms energy: -133.842609
where:
bonds (distance) C4'-P energy: -17.316
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -24.844
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -564.935582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.307017 (E_RNA)
where:
Base-Base interactions energy: -398.534
where: short stacking energy: -156.998
Base-Backbone interact. energy: -0.001
local terms energy: -166.772361
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -556.538105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.873256 (E_RNA)
where:
Base-Base interactions energy: -391.873
where: short stacking energy: -146.686
Base-Backbone interact. energy: -0.001
local terms energy: -164.999240
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -28.340
tors. eta vs tors. theta energy: -46.769
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: 5
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -548.035539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.035539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.250839 (E_RNA)
where:
Base-Base interactions energy: -387.819
where: short stacking energy: -154.286
Base-Backbone interact. energy: -0.006
local terms energy: -160.425792
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -49.044
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: 495
Temperature: 1.050000
Total energy: -549.232300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.232300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.289783 (E_RNA)
where:
Base-Base interactions energy: -391.475
where: short stacking energy: -149.169
Base-Backbone interact. energy: -0.568
local terms energy: -157.246249
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -33.936
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -529.517853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.517853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.691732 (E_RNA)
where:
Base-Base interactions energy: -370.244
where: short stacking energy: -143.194
Base-Backbone interact. energy: -0.007
local terms energy: -159.440586
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -524.893338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.356825 (E_RNA)
where:
Base-Base interactions energy: -385.766
where: short stacking energy: -149.479
Base-Backbone interact. energy: -0.001
local terms energy: -139.590098
where:
bonds (distance) C4'-P energy: -20.229
bonds (distance) P-C4' energy: -21.893
flat angles C4'-P-C4' energy: -25.679
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -525.659971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.659971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.161643 (E_RNA)
where:
Base-Base interactions energy: -373.737
where: short stacking energy: -142.938
Base-Backbone interact. energy: 0.131
local terms energy: -152.556545
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -47.866
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: 8
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -495.985807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.985807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.364839 (E_RNA)
where:
Base-Base interactions energy: -363.926
where: short stacking energy: -140.580
Base-Backbone interact. energy: -0.019
local terms energy: -133.747481
where:
bonds (distance) C4'-P energy: -18.388
bonds (distance) P-C4' energy: -22.849
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -517.029500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.029500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.336564 (E_RNA)
where:
Base-Base interactions energy: -377.829
where: short stacking energy: -148.168
Base-Backbone interact. energy: -0.016
local terms energy: -139.491456
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -483.227382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.227382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.088861 (E_RNA)
where:
Base-Base interactions energy: -356.669
where: short stacking energy: -134.905
Base-Backbone interact. energy: -0.025
local terms energy: -127.394847
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -41.049
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: 1
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -565.331860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.331860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.351893 (E_RNA)
where:
Base-Base interactions energy: -400.728
where: short stacking energy: -156.711
Base-Backbone interact. energy: 0.176
local terms energy: -164.800405
where:
bonds (distance) C4'-P energy: -31.430
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -47.644
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: 2, replica: 3
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -549.313604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.313604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.422476 (E_RNA)
where:
Base-Base interactions energy: -385.348
where: short stacking energy: -153.774
Base-Backbone interact. energy: -0.007
local terms energy: -164.067656
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -569.155582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.155582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.257824 (E_RNA)
where:
Base-Base interactions energy: -406.339
where: short stacking energy: -162.889
Base-Backbone interact. energy: -0.001
local terms energy: -162.917242
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -50.159
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -548.704403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.704403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.038000 (E_RNA)
where:
Base-Base interactions energy: -389.530
where: short stacking energy: -153.095
Base-Backbone interact. energy: -0.001
local terms energy: -159.506400
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -540.836356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.836356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.229222 (E_RNA)
where:
Base-Base interactions energy: -384.328
where: short stacking energy: -153.282
Base-Backbone interact. energy: -0.002
local terms energy: -156.899839
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -524.564182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.564182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.866944 (E_RNA)
where:
Base-Base interactions energy: -389.152
where: short stacking energy: -150.648
Base-Backbone interact. energy: -0.125
local terms energy: -135.597393
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -40.995
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -510.799556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.799556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.302919 (E_RNA)
where:
Base-Base interactions energy: -377.961
where: short stacking energy: -145.360
Base-Backbone interact. energy: -0.020
local terms energy: -133.321512
where:
bonds (distance) C4'-P energy: -12.865
bonds (distance) P-C4' energy: -20.191
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -518.778260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.778260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.989547 (E_RNA)
where:
Base-Base interactions energy: -382.245
where: short stacking energy: -148.807
Base-Backbone interact. energy: -0.044
local terms energy: -136.700750
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -14.474
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -501.622032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.622032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.032794 (E_RNA)
where:
Base-Base interactions energy: -370.099
where: short stacking energy: -138.107
Base-Backbone interact. energy: -0.019
local terms energy: -131.914496
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -23.916
flat angles C4'-P-C4' energy: -25.336
flat angles P-C4'-P energy: -13.542
tors. eta vs tors. theta energy: -43.172
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -485.268289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.268289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.514590 (E_RNA)
where:
Base-Base interactions energy: -367.255
where: short stacking energy: -139.528
Base-Backbone interact. energy: -0.049
local terms energy: -118.211212
where:
bonds (distance) C4'-P energy: -17.989
bonds (distance) P-C4' energy: -13.151
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -11.356
tors. eta vs tors. theta energy: -44.037
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: 1, replica: 1
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -559.826828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.826828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.235824 (E_RNA)
where:
Base-Base interactions energy: -393.430
where: short stacking energy: -156.293
Base-Backbone interact. energy: -0.003
local terms energy: -166.802830
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -50.470
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: 10
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -559.843393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.843393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.936245 (E_RNA)
where:
Base-Base interactions energy: -399.473
where: short stacking energy: -157.500
Base-Backbone interact. energy: -0.013
local terms energy: -160.450230
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -37.015
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -47.628
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -553.524338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.524338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.115332 (E_RNA)
where:
Base-Base interactions energy: -392.269
where: short stacking energy: -148.870
Base-Backbone interact. energy: -0.122
local terms energy: -161.724280
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -48.339
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -545.334058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.334058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.584842 (E_RNA)
where:
Base-Base interactions energy: -383.500
where: short stacking energy: -156.124
Base-Backbone interact. energy: -0.002
local terms energy: -162.082685
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -545.615838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.615838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.672093 (E_RNA)
where:
Base-Base interactions energy: -398.661
where: short stacking energy: -158.567
Base-Backbone interact. energy: -0.296
local terms energy: -146.715231
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -46.620
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: 6, replica: 8
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -523.709392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.709392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.111100 (E_RNA)
where:
Base-Base interactions energy: -376.197
where: short stacking energy: -143.966
Base-Backbone interact. energy: -0.085
local terms energy: -148.451663
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -33.039
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -518.530281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.530281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.920316 (E_RNA)
where:
Base-Base interactions energy: -370.958
where: short stacking energy: -138.850
Base-Backbone interact. energy: -0.001
local terms energy: -147.961716
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -509.224994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.224994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.441810 (E_RNA)
where:
Base-Base interactions energy: -370.997
where: short stacking energy: -143.738
Base-Backbone interact. energy: -0.091
local terms energy: -138.353746
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -44.125
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -501.661525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.661525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.237285 (E_RNA)
where:
Base-Base interactions energy: -358.019
where: short stacking energy: -139.184
Base-Backbone interact. energy: -0.002
local terms energy: -144.787458
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -45.656
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -504.305804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.305804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.780572 (E_RNA)
where:
Base-Base interactions energy: -375.951
where: short stacking energy: -147.114
Base-Backbone interact. energy: -0.004
local terms energy: -128.824958
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -16.360
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -554.247414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.247414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.414330 (E_RNA)
where:
Base-Base interactions energy: -392.004
where: short stacking energy: -150.746
Base-Backbone interact. energy: -0.206
local terms energy: -162.204793
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -564.842083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.842083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.289293 (E_RNA)
where:
Base-Base interactions energy: -397.344
where: short stacking energy: -158.496
Base-Backbone interact. energy: -0.007
local terms energy: -167.938230
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -49.591
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: 5
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -550.031459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.859977 (E_RNA)
where:
Base-Base interactions energy: -386.575
where: short stacking energy: -157.598
Base-Backbone interact. energy: -0.004
local terms energy: -164.280642
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -50.027
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: 4, replica: 3
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -537.838350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.838350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.031671 (E_RNA)
where:
Base-Base interactions energy: -387.311
where: short stacking energy: -153.191
Base-Backbone interact. energy: -0.000
local terms energy: -150.720385
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -44.605
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: 8
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -526.252883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.744597 (E_RNA)
where:
Base-Base interactions energy: -379.332
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.046
local terms energy: -147.674929
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -527.895336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.231826 (E_RNA)
where:
Base-Base interactions energy: -378.075
where: short stacking energy: -142.617
Base-Backbone interact. energy: -0.010
local terms energy: -150.147257
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -25.304
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -49.204
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: 498
Temperature: 1.200000
Total energy: -519.474349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.474349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.007805 (E_RNA)
where:
Base-Base interactions energy: -372.868
where: short stacking energy: -142.026
Base-Backbone interact. energy: -0.022
local terms energy: -147.118632
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -47.197
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: 7
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -500.663643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.663643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.144502 (E_RNA)
where:
Base-Base interactions energy: -367.860
where: short stacking energy: -141.244
Base-Backbone interact. energy: 0.662
local terms energy: -133.946484
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -44.080
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -494.419912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.419912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.981589 (E_RNA)
where:
Base-Base interactions energy: -361.024
where: short stacking energy: -139.602
Base-Backbone interact. energy: -0.067
local terms energy: -134.003726
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -41.824
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -484.732706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.732706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.922936 (E_RNA)
where:
Base-Base interactions energy: -364.681
where: short stacking energy: -141.078
Base-Backbone interact. energy: -0.025
local terms energy: -120.216834
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -9.280
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -45.671
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: 1, replica: 1
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -566.104966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.104966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.233102 (E_RNA)
where:
Base-Base interactions energy: -400.877
where: short stacking energy: -156.944
Base-Backbone interact. energy: -0.000
local terms energy: -165.356082
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -34.851
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -48.864
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: 10
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -562.438669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.438669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.509544 (E_RNA)
where:
Base-Base interactions energy: -402.968
where: short stacking energy: -156.318
Base-Backbone interact. energy: -0.005
local terms energy: -159.536714
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -49.769
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: 5
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -559.693460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.693460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.883457 (E_RNA)
where:
Base-Base interactions energy: -399.527
where: short stacking energy: -162.677
Base-Backbone interact. energy: -0.002
local terms energy: -160.353543
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -48.153
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: 3
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -533.392550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.392550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.852168 (E_RNA)
where:
Base-Base interactions energy: -375.847
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.002
local terms energy: -158.002510
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -47.218
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: 499
Temperature: 1.100000
Total energy: -534.795626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.795626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.942540 (E_RNA)
where:
Base-Base interactions energy: -385.191
where: short stacking energy: -156.608
Base-Backbone interact. energy: -0.965
local terms energy: -151.507436
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -25.978
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -522.565036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.565036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.869346 (E_RNA)
where:
Base-Base interactions energy: -369.565
where: short stacking energy: -141.909
Base-Backbone interact. energy: -0.006
local terms energy: -154.294319
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -509.735212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.735212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.142588 (E_RNA)
where:
Base-Base interactions energy: -372.406
where: short stacking energy: -141.947
Base-Backbone interact. energy: -0.015
local terms energy: -137.721769
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -18.114
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -47.846
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -506.650105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.650105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.270427 (E_RNA)
where:
Base-Base interactions energy: -363.540
where: short stacking energy: -137.535
Base-Backbone interact. energy: -0.003
local terms energy: -148.008989
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -24.683
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.281 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -499.327281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.327281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.560726 (E_RNA)
where:
Base-Base interactions energy: -365.593
where: short stacking energy: -138.218
Base-Backbone interact. energy: -0.003
local terms energy: -133.965111
where:
bonds (distance) C4'-P energy: -20.649
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -42.381
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: 10, replica: 4
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -491.349784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.349784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.535954 (E_RNA)
where:
Base-Base interactions energy: -354.073
where: short stacking energy: -139.487
Base-Backbone interact. energy: 0.160
local terms energy: -137.623151
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -44.080
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: 1, replica: 10
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -558.973303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.973303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.093975 (E_RNA)
where:
Base-Base interactions energy: -405.765
where: short stacking energy: -161.140
Base-Backbone interact. energy: -0.004
local terms energy: -153.324520
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -29.395
tors. eta vs tors. theta energy: -49.363
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: 1
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -558.336829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.627716 (E_RNA)
where:
Base-Base interactions energy: -402.711
where: short stacking energy: -161.580
Base-Backbone interact. energy: -0.042
local terms energy: -156.217626
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -51.672
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -556.859398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.859398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.950964 (E_RNA)
where:
Base-Base interactions energy: -402.682
where: short stacking energy: -159.301
Base-Backbone interact. energy: -0.002
local terms energy: -154.267024
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -50.723
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -544.430294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.430294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.916388 (E_RNA)
where:
Base-Base interactions energy: -383.062
where: short stacking energy: -153.418
Base-Backbone interact. energy: -0.025
local terms energy: -161.829377
where:
bonds (distance) C4'-P energy: -32.315
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -48.691
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: 8
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -541.326254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.326254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.731532 (E_RNA)
where:
Base-Base interactions energy: -378.287
where: short stacking energy: -149.638
Base-Backbone interact. energy: -0.018
local terms energy: -163.426289
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -50.208
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: 2
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -528.109020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.109020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.156049 (E_RNA)
where:
Base-Base interactions energy: -377.246
where: short stacking energy: -145.119
Base-Backbone interact. energy: 0.062
local terms energy: -150.972749
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -44.509
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: 500
Temperature: 1.200000
Total energy: -529.262874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.370426 (E_RNA)
where:
Base-Base interactions energy: -383.929
where: short stacking energy: -158.210
Base-Backbone interact. energy: -0.011
local terms energy: -146.629158
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -502.200742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.200742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.254134 (E_RNA)
where:
Base-Base interactions energy: -360.381
where: short stacking energy: -136.765
Base-Backbone interact. energy: -0.014
local terms energy: -142.682583
where:
bonds (distance) C4'-P energy: -20.144
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -43.384
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -509.323576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.323576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.480667 (E_RNA)
where:
Base-Base interactions energy: -368.788
where: short stacking energy: -143.232
Base-Backbone interact. energy: -0.131
local terms energy: -140.561766
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -44.465
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -490.879323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.879323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.297557 (E_RNA)
where:
Base-Base interactions energy: -362.345
where: short stacking energy: -143.150
Base-Backbone interact. energy: 1.803
local terms energy: -130.755144
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -44.680
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: 10
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -566.686954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.686954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.424659 (E_RNA)
where:
Base-Base interactions energy: -408.494
where: short stacking energy: -165.974
Base-Backbone interact. energy: -0.021
local terms energy: -158.909131
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -50.745
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: 2, replica: 5
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -552.824103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.201409 (E_RNA)
where:
Base-Base interactions energy: -392.772
where: short stacking energy: -150.238
Base-Backbone interact. energy: -0.276
local terms energy: -160.153201
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -47.280
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: 1
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -545.066761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.066761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.654811 (E_RNA)
where:
Base-Base interactions energy: -394.668
where: short stacking energy: -158.113
Base-Backbone interact. energy: -0.007
local terms energy: -151.186762
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -49.722
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -549.854466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.854466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.106270 (E_RNA)
where:
Base-Base interactions energy: -390.252
where: short stacking energy: -155.788
Base-Backbone interact. energy: 0.898
local terms energy: -160.752112
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -50.329
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -537.888731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.888731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.969995 (E_RNA)
where:
Base-Base interactions energy: -392.939
where: short stacking energy: -153.284
Base-Backbone interact. energy: -0.001
local terms energy: -145.029365
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -48.954
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: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -520.750917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.750917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.091763 (E_RNA)
where:
Base-Base interactions energy: -388.083
where: short stacking energy: -151.095
Base-Backbone interact. energy: -0.792
local terms energy: -133.486580
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -27.853
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -508.518380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.518380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.641669 (E_RNA)
where:
Base-Base interactions energy: -370.340
where: short stacking energy: -138.258
Base-Backbone interact. energy: -0.049
local terms energy: -138.252237
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -24.786
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -43.643
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: 8, replica: 7
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -494.572792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.647991 (E_RNA)
where:
Base-Base interactions energy: -368.216
where: short stacking energy: -143.655
Base-Backbone interact. energy: -0.255
local terms energy: -127.177723
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -41.492
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: 9, replica: 9
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -490.637403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.637403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.866257 (E_RNA)
where:
Base-Base interactions energy: -355.330
where: short stacking energy: -139.816
Base-Backbone interact. energy: 1.611
local terms energy: -137.147678
where:
bonds (distance) C4'-P energy: -23.322
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -41.715
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -505.230973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.230973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.939256 (E_RNA)
where:
Base-Base interactions energy: -361.849
where: short stacking energy: -141.007
Base-Backbone interact. energy: -0.005
local terms energy: -144.085192
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -48.113
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)
replica 5 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 17461450
moves confirmed later: 18768888
all moves confirmed: 36230338
percent of confirmed moves: 4.528792
current total energy: -525.615091
recalc. total energy: -525.615091
replica 10 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 17270596
moves confirmed later: 18534818
all moves confirmed: 35805414
percent of confirmed moves: 4.475677
current total energy: -539.862565
recalc. total energy: -539.862565
replica 1 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 17015726
moves confirmed later: 18185109
all moves confirmed: 35200835
percent of confirmed moves: 4.400104
current total energy: -520.570639
recalc. total energy: -520.570639
replica 8 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 17258850
moves confirmed later: 18491653
all moves confirmed: 35750503
percent of confirmed moves: 4.468813
current total energy: -479.219716
recalc. total energy: -479.219716
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 17173649
moves confirmed later: 18375350
all moves confirmed: 35548999
percent of confirmed moves: 4.443625
current total energy: -462.004104
recalc. total energy: -462.004104
replica 3 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 18690846
moves confirmed later: 20152137
all moves confirmed: 38842983
percent of confirmed moves: 4.855373
current total energy: -494.580005
recalc. total energy: -494.580005
replica 7 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 17483932
moves confirmed later: 18814857
all moves confirmed: 36298789
percent of confirmed moves: 4.537349
current total energy: -456.588481
recalc. total energy: -456.588481
replica 2 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17594814
moves confirmed later: 18995009
all moves confirmed: 36589823
percent of confirmed moves: 4.573728
current total energy: -458.200067
recalc. total energy: -458.200067
replica 4 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 17961209
moves confirmed later: 19269280
all moves confirmed: 37230489
percent of confirmed moves: 4.653811
current total energy: -397.587617
recalc. total energy: -397.587617
replica 9 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 17187502
moves confirmed later: 18391592
all moves confirmed: 35579094
percent of confirmed moves: 4.447387
current total energy: -406.281721
recalc. total energy: -406.281721
out arg RESULTS//1/akt3_2-ac218860_01
Time of doing 8000000 iterations: 8310.569 seconds