SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
8 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 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/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mlinc-589c71b8/inputs/seq.fa: 1
curr_seq: _GGUUGCAUCAUCUCCCAGCUUUGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGUUGCAUCAUCUCCCAGCUUUGCC
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 25 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.((...........))...)))_
nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 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: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 8.452816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.978233 (E_RNA)
where:
Base-Base interactions energy: -3.026
where: short stacking energy: -3.026
Base-Backbone interact. energy: -0.000
local terms energy: -92.951928
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 104.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -101.379728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.379728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.265523 (E_RNA)
where:
Base-Base interactions energy: -56.346
where: short stacking energy: -51.870
Base-Backbone interact. energy: -0.091
local terms energy: -74.828684
where:
bonds (distance) C4'-P energy: -17.818
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -15.404
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -12.768
Dist. restrs. and SS energy: 29.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -89.751040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.751040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.338957 (E_RNA)
where:
Base-Base interactions energy: -45.779
where: short stacking energy: -41.205
Base-Backbone interact. energy: -0.099
local terms energy: -67.461206
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -15.819
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -6.776
Dist. restrs. and SS energy: 23.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -85.679627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.679627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.712179 (E_RNA)
where:
Base-Base interactions energy: -57.656
where: short stacking energy: -34.501
Base-Backbone interact. energy: -0.043
local terms energy: -65.013334
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -7.874
tors. eta vs tors. theta energy: -9.243
Dist. restrs. and SS energy: 37.033 (S_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: 2
Temperature: 1.092857
Total energy: -54.600682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.600682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.877712 (E_RNA)
where:
Base-Base interactions energy: -29.202
where: short stacking energy: -21.199
Base-Backbone interact. energy: -0.033
local terms energy: -58.641871
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -12.786
flat angles P-C4'-P energy: -7.801
tors. eta vs tors. theta energy: -0.662
Dist. restrs. and SS energy: 33.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -110.271739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.271739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.609083 (E_RNA)
where:
Base-Base interactions energy: -59.579
where: short stacking energy: -27.453
Base-Backbone interact. energy: -0.042
local terms energy: -55.987842
where:
bonds (distance) C4'-P energy: -16.382
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -11.794
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: -7.603
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -78.226932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.226932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.770108 (E_RNA)
where:
Base-Base interactions energy: -45.441
where: short stacking energy: -37.123
Base-Backbone interact. energy: 0.153
local terms energy: -50.481599
where:
bonds (distance) C4'-P energy: -7.525
bonds (distance) P-C4' energy: -14.730
flat angles C4'-P-C4' energy: -12.795
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -1.159
Dist. restrs. and SS energy: 17.543 (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: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -66.092593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.092593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.398424 (E_RNA)
where:
Base-Base interactions energy: -41.368
where: short stacking energy: -31.202
Base-Backbone interact. energy: 0.521
local terms energy: -55.551032
where:
bonds (distance) C4'-P energy: -10.792
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -9.562
flat angles P-C4'-P energy: -6.333
tors. eta vs tors. theta energy: -7.931
Dist. restrs. and SS energy: 30.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -108.041293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.041293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.069564 (E_RNA)
where:
Base-Base interactions energy: -65.020
where: short stacking energy: -32.730
Base-Backbone interact. energy: -0.210
local terms energy: -46.839499
where:
bonds (distance) C4'-P energy: -11.585
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -2.563
tors. eta vs tors. theta energy: 0.508
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -135.029646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.029646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.744082 (E_RNA)
where:
Base-Base interactions energy: -68.531
where: short stacking energy: -39.178
Base-Backbone interact. energy: -0.050
local terms energy: -72.162722
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -14.664
flat angles C4'-P-C4' energy: -16.920
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -9.999
Dist. restrs. and SS energy: 5.714 (S_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: 0.964286
Total energy: -116.763840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.180834 (E_RNA)
where:
Base-Base interactions energy: -70.208
where: short stacking energy: -49.846
Base-Backbone interact. energy: -0.057
local terms energy: -70.915678
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -18.785
flat angles P-C4'-P energy: -8.126
tors. eta vs tors. theta energy: -7.121
Dist. restrs. and SS energy: 24.417 (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: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -157.747506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.100459 (E_RNA)
where:
Base-Base interactions energy: -103.904
where: short stacking energy: -52.097
Base-Backbone interact. energy: -0.691
local terms energy: -61.505490
where:
bonds (distance) C4'-P energy: -9.514
bonds (distance) P-C4' energy: -16.152
flat angles C4'-P-C4' energy: -13.023
flat angles P-C4'-P energy: -8.877
tors. eta vs tors. theta energy: -13.939
Dist. restrs. and SS energy: 8.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -132.706095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.706095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.217613 (E_RNA)
where:
Base-Base interactions energy: -67.409
where: short stacking energy: -33.322
Base-Backbone interact. energy: 0.928
local terms energy: -67.736102
where:
bonds (distance) C4'-P energy: -16.642
bonds (distance) P-C4' energy: -20.153
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -1.539
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -96.785456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.785456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.734431 (E_RNA)
where:
Base-Base interactions energy: -44.873
where: short stacking energy: -22.719
Base-Backbone interact. energy: -0.490
local terms energy: -55.371602
where:
bonds (distance) C4'-P energy: -11.826
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -7.828
tors. eta vs tors. theta energy: -5.622
Dist. restrs. and SS energy: 3.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -74.517560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.504912 (E_RNA)
where:
Base-Base interactions energy: -21.439
where: short stacking energy: -16.652
Base-Backbone interact. energy: -0.173
local terms energy: -57.893675
where:
bonds (distance) C4'-P energy: -18.141
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -13.774
flat angles P-C4'-P energy: -9.293
tors. eta vs tors. theta energy: -0.878
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -126.430426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.430426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.838354 (E_RNA)
where:
Base-Base interactions energy: -73.435
where: short stacking energy: -31.628
Base-Backbone interact. energy: -1.181
local terms energy: -52.222830
where:
bonds (distance) C4'-P energy: -6.003
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -14.058
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: 1.069
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -120.224111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.224111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.461249 (E_RNA)
where:
Base-Base interactions energy: -68.727
where: short stacking energy: -33.874
Base-Backbone interact. energy: -0.125
local terms energy: -53.608784
where:
bonds (distance) C4'-P energy: -14.834
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -9.587
flat angles P-C4'-P energy: -10.754
tors. eta vs tors. theta energy: 0.646
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -143.157683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.260127 (E_RNA)
where:
Base-Base interactions energy: -76.158
where: short stacking energy: -56.835
Base-Backbone interact. energy: -0.097
local terms energy: -73.005062
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -8.011
tors. eta vs tors. theta energy: -12.526
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -155.152202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.152202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.744571 (E_RNA)
where:
Base-Base interactions energy: -89.748
where: short stacking energy: -50.120
Base-Backbone interact. energy: -0.044
local terms energy: -66.952294
where:
bonds (distance) C4'-P energy: -14.353
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -10.010
tors. eta vs tors. theta energy: -7.902
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -176.940664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.940664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.690300 (E_RNA)
where:
Base-Base interactions energy: -115.796
where: short stacking energy: -53.856
Base-Backbone interact. energy: -0.215
local terms energy: -69.678886
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -15.581
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -9.413
Dist. restrs. and SS energy: 8.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -138.633846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.633846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.807165 (E_RNA)
where:
Base-Base interactions energy: -77.804
where: short stacking energy: -43.809
Base-Backbone interact. energy: -0.011
local terms energy: -63.992223
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -16.772
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -10.224
tors. eta vs tors. theta energy: -5.574
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -132.716386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.736000 (E_RNA)
where:
Base-Base interactions energy: -75.210
where: short stacking energy: -43.037
Base-Backbone interact. energy: -0.328
local terms energy: -62.198327
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -9.973
tors. eta vs tors. theta energy: -4.201
Dist. restrs. and SS energy: 5.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -101.969578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.969578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.700314 (E_RNA)
where:
Base-Base interactions energy: -53.225
where: short stacking energy: -27.785
Base-Backbone interact. energy: -0.439
local terms energy: -49.035705
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -12.838
flat angles P-C4'-P energy: -7.695
tors. eta vs tors. theta energy: 0.127
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -136.955225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.500728 (E_RNA)
where:
Base-Base interactions energy: -91.015
where: short stacking energy: -41.310
Base-Backbone interact. energy: -0.515
local terms energy: -47.971122
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -8.681
flat angles C4'-P-C4' energy: -12.978
flat angles P-C4'-P energy: -8.522
tors. eta vs tors. theta energy: -2.525
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -149.376599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.376599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.477693 (E_RNA)
where:
Base-Base interactions energy: -100.883
where: short stacking energy: -39.298
Base-Backbone interact. energy: -1.146
local terms energy: -47.448729
where:
bonds (distance) C4'-P energy: -12.031
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -11.298
flat angles P-C4'-P energy: -3.428
tors. eta vs tors. theta energy: -4.729
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: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -145.247859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.247859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.095104 (E_RNA)
where:
Base-Base interactions energy: -74.547
where: short stacking energy: -34.544
Base-Backbone interact. energy: -0.009
local terms energy: -71.539866
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -18.322
flat angles C4'-P-C4' energy: -18.117
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -11.176
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -186.438589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.438589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.590256 (E_RNA)
where:
Base-Base interactions energy: -123.189
where: short stacking energy: -57.065
Base-Backbone interact. energy: 0.029
local terms energy: -71.430228
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -10.753
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -9.704
Dist. restrs. and SS energy: 8.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -148.256559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.184904 (E_RNA)
where:
Base-Base interactions energy: -85.228
where: short stacking energy: -37.076
Base-Backbone interact. energy: 2.364
local terms energy: -67.320726
where:
bonds (distance) C4'-P energy: -14.318
bonds (distance) P-C4' energy: -17.046
flat angles C4'-P-C4' energy: -18.459
flat angles P-C4'-P energy: -11.532
tors. eta vs tors. theta energy: -5.966
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -137.293537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.761916 (E_RNA)
where:
Base-Base interactions energy: -81.263
where: short stacking energy: -47.118
Base-Backbone interact. energy: -0.458
local terms energy: -63.040383
where:
bonds (distance) C4'-P energy: -11.889
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -15.103
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -2.635
Dist. restrs. and SS energy: 7.468 (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: 5
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -132.673403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.673403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.050504 (E_RNA)
where:
Base-Base interactions energy: -67.312
where: short stacking energy: -38.138
Base-Backbone interact. energy: -0.053
local terms energy: -67.684999
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -14.070
flat angles P-C4'-P energy: -8.925
tors. eta vs tors. theta energy: -7.807
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -141.489545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.134025 (E_RNA)
where:
Base-Base interactions energy: -80.750
where: short stacking energy: -45.235
Base-Backbone interact. energy: -0.371
local terms energy: -64.013575
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -19.001
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -2.444
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -136.279188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.279188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.716394 (E_RNA)
where:
Base-Base interactions energy: -79.759
where: short stacking energy: -40.155
Base-Backbone interact. energy: -0.069
local terms energy: -56.888468
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -18.080
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -3.708
tors. eta vs tors. theta energy: -3.532
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -153.871215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.871215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.265930 (E_RNA)
where:
Base-Base interactions energy: -97.624
where: short stacking energy: -39.729
Base-Backbone interact. energy: 0.324
local terms energy: -56.966061
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -10.160
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -5.016
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -208.820382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.820382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.772212 (E_RNA)
where:
Base-Base interactions energy: -137.924
where: short stacking energy: -67.706
Base-Backbone interact. energy: -0.286
local terms energy: -78.562484
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -10.297
Dist. restrs. and SS energy: 7.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -154.611774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.611774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.675780 (E_RNA)
where:
Base-Base interactions energy: -83.259
where: short stacking energy: -57.133
Base-Backbone interact. energy: -0.052
local terms energy: -75.364362
where:
bonds (distance) C4'-P energy: -15.620
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -12.524
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -156.782576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.782576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.669399 (E_RNA)
where:
Base-Base interactions energy: -87.149
where: short stacking energy: -48.100
Base-Backbone interact. energy: -0.530
local terms energy: -72.990657
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -8.037
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -133.407816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.407816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.310209 (E_RNA)
where:
Base-Base interactions energy: -72.455
where: short stacking energy: -37.773
Base-Backbone interact. energy: -0.203
local terms energy: -63.651684
where:
bonds (distance) C4'-P energy: -16.796
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -12.679
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -4.398
Dist. restrs. and SS energy: 2.902 (S_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: 6
Temperature: 1.157143
Total energy: -163.125098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.167773 (E_RNA)
where:
Base-Base interactions energy: -102.933
where: short stacking energy: -42.322
Base-Backbone interact. energy: -0.120
local terms energy: -60.114770
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -15.487
flat angles P-C4'-P energy: -6.883
tors. eta vs tors. theta energy: -6.431
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: 6
Temperature: 1.221429
Total energy: -149.115145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.115145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.305071 (E_RNA)
where:
Base-Base interactions energy: -89.204
where: short stacking energy: -45.068
Base-Backbone interact. energy: 3.883
local terms energy: -64.984149
where:
bonds (distance) C4'-P energy: -15.330
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -14.774
flat angles P-C4'-P energy: -11.218
tors. eta vs tors. theta energy: -7.881
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -151.523798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.523798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.950606 (E_RNA)
where:
Base-Base interactions energy: -98.535
where: short stacking energy: -44.639
Base-Backbone interact. energy: -0.808
local terms energy: -55.607460
where:
bonds (distance) C4'-P energy: -11.009
bonds (distance) P-C4' energy: -13.920
flat angles C4'-P-C4' energy: -14.434
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -7.291
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -148.976230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.976230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.241404 (E_RNA)
where:
Base-Base interactions energy: -96.275
where: short stacking energy: -39.173
Base-Backbone interact. energy: -1.151
local terms energy: -51.815855
where:
bonds (distance) C4'-P energy: -9.793
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -13.784
flat angles P-C4'-P energy: -8.789
tors. eta vs tors. theta energy: -0.892
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: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -215.028019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.028019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.490559 (E_RNA)
where:
Base-Base interactions energy: -146.765
where: short stacking energy: -75.071
Base-Backbone interact. energy: 0.172
local terms energy: -76.897296
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -16.212
flat angles P-C4'-P energy: -14.098
tors. eta vs tors. theta energy: -9.369
Dist. restrs. and SS energy: 8.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -161.495853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.495853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.356118 (E_RNA)
where:
Base-Base interactions energy: -100.441
where: short stacking energy: -58.003
Base-Backbone interact. energy: -0.281
local terms energy: -67.634909
where:
bonds (distance) C4'-P energy: -17.358
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -13.369
flat angles P-C4'-P energy: -7.078
tors. eta vs tors. theta energy: -13.065
Dist. restrs. and SS energy: 6.860 (S_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: 7
Temperature: 1.028571
Total energy: -153.650800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.650800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.794522 (E_RNA)
where:
Base-Base interactions energy: -83.649
where: short stacking energy: -50.661
Base-Backbone interact. energy: -0.031
local terms energy: -73.114413
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -13.799
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -172.417442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.417442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.581656 (E_RNA)
where:
Base-Base interactions energy: -107.835
where: short stacking energy: -49.290
Base-Backbone interact. energy: 1.022
local terms energy: -65.768487
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -15.678
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -9.197
tors. eta vs tors. theta energy: -9.108
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -150.628292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.628292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.891452 (E_RNA)
where:
Base-Base interactions energy: -86.597
where: short stacking energy: -34.145
Base-Backbone interact. energy: -0.274
local terms energy: -64.020313
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -12.492
tors. eta vs tors. theta energy: -2.011
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -143.718686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.718686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.443936 (E_RNA)
where:
Base-Base interactions energy: -91.909
where: short stacking energy: -36.239
Base-Backbone interact. energy: 1.369
local terms energy: -53.904443
where:
bonds (distance) C4'-P energy: -11.951
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -11.394
flat angles P-C4'-P energy: -7.684
tors. eta vs tors. theta energy: -5.078
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -156.583943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.583943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.827894 (E_RNA)
where:
Base-Base interactions energy: -98.449
where: short stacking energy: -47.219
Base-Backbone interact. energy: -0.283
local terms energy: -63.096164
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -14.261
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -8.890
tors. eta vs tors. theta energy: -10.142
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -144.452787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.452787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.555938 (E_RNA)
where:
Base-Base interactions energy: -94.536
where: short stacking energy: -34.001
Base-Backbone interact. energy: -0.527
local terms energy: -49.492346
where:
bonds (distance) C4'-P energy: -18.526
bonds (distance) P-C4' energy: -11.148
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -6.440
tors. eta vs tors. theta energy: 3.839
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: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -212.757168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.427384 (E_RNA)
where:
Base-Base interactions energy: -140.035
where: short stacking energy: -68.260
Base-Backbone interact. energy: 0.884
local terms energy: -80.276885
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -10.359
Dist. restrs. and SS energy: 6.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -165.332259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.332259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.457750 (E_RNA)
where:
Base-Base interactions energy: -108.644
where: short stacking energy: -53.500
Base-Backbone interact. energy: -0.005
local terms energy: -63.808821
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -13.452
flat angles C4'-P-C4' energy: -12.395
flat angles P-C4'-P energy: -6.163
tors. eta vs tors. theta energy: -12.787
Dist. restrs. and SS energy: 7.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -184.048865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.048865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.067081 (E_RNA)
where:
Base-Base interactions energy: -121.102
where: short stacking energy: -56.937
Base-Backbone interact. energy: -0.688
local terms energy: -62.277861
where:
bonds (distance) C4'-P energy: -9.738
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -12.295
flat angles P-C4'-P energy: -16.525
tors. eta vs tors. theta energy: -9.058
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -137.539581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.539581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.512705 (E_RNA)
where:
Base-Base interactions energy: -70.818
where: short stacking energy: -51.903
Base-Backbone interact. energy: 0.849
local terms energy: -70.543901
where:
bonds (distance) C4'-P energy: -13.517
bonds (distance) P-C4' energy: -15.695
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -10.788
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -157.194650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.194650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.496703 (E_RNA)
where:
Base-Base interactions energy: -95.711
where: short stacking energy: -42.760
Base-Backbone interact. energy: -0.149
local terms energy: -61.636972
where:
bonds (distance) C4'-P energy: -13.764
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -10.437
tors. eta vs tors. theta energy: -4.654
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: 1
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -156.127391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.493404 (E_RNA)
where:
Base-Base interactions energy: -97.780
where: short stacking energy: -42.813
Base-Backbone interact. energy: -0.105
local terms energy: -58.608372
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -15.104
flat angles C4'-P-C4' energy: -13.439
flat angles P-C4'-P energy: -6.990
tors. eta vs tors. theta energy: -3.374
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -125.869461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.869461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.083699 (E_RNA)
where:
Base-Base interactions energy: -78.888
where: short stacking energy: -36.812
Base-Backbone interact. energy: 1.777
local terms energy: -52.972811
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -13.859
flat angles C4'-P-C4' energy: -7.855
flat angles P-C4'-P energy: -9.925
tors. eta vs tors. theta energy: -2.648
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -143.564466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.564466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.435000 (E_RNA)
where:
Base-Base interactions energy: -93.798
where: short stacking energy: -42.650
Base-Backbone interact. energy: -0.434
local terms energy: -50.203617
where:
bonds (distance) C4'-P energy: -12.346
bonds (distance) P-C4' energy: -11.360
flat angles C4'-P-C4' energy: -15.642
flat angles P-C4'-P energy: -8.548
tors. eta vs tors. theta energy: -2.307
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: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -209.158956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.158956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.533739 (E_RNA)
where:
Base-Base interactions energy: -138.241
where: short stacking energy: -64.431
Base-Backbone interact. energy: -0.159
local terms energy: -80.134194
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -16.767
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -13.192
Dist. restrs. and SS energy: 9.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -184.136323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.136323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.207200 (E_RNA)
where:
Base-Base interactions energy: -112.599
where: short stacking energy: -46.788
Base-Backbone interact. energy: -0.434
local terms energy: -71.173527
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -12.846
flat angles C4'-P-C4' energy: -22.017
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -6.953
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -171.610951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.610951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.384249 (E_RNA)
where:
Base-Base interactions energy: -98.520
where: short stacking energy: -51.802
Base-Backbone interact. energy: -0.729
local terms energy: -75.135204
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -17.385
flat angles C4'-P-C4' energy: -16.827
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -14.414
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -167.312254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.002742 (E_RNA)
where:
Base-Base interactions energy: -101.835
where: short stacking energy: -47.781
Base-Backbone interact. energy: -0.356
local terms energy: -65.811583
where:
bonds (distance) C4'-P energy: -18.803
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -9.328
tors. eta vs tors. theta energy: -2.362
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -129.851608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.851608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.745219 (E_RNA)
where:
Base-Base interactions energy: -66.775
where: short stacking energy: -43.283
Base-Backbone interact. energy: -0.034
local terms energy: -65.936786
where:
bonds (distance) C4'-P energy: -15.467
bonds (distance) P-C4' energy: -15.932
flat angles C4'-P-C4' energy: -14.312
flat angles P-C4'-P energy: -8.921
tors. eta vs tors. theta energy: -11.305
Dist. restrs. and SS energy: 2.894 (S_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: 9
Temperature: 1.221429
Total energy: -160.414278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.414278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.559718 (E_RNA)
where:
Base-Base interactions energy: -104.403
where: short stacking energy: -44.227
Base-Backbone interact. energy: -0.315
local terms energy: -55.841573
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -18.235
flat angles C4'-P-C4' energy: -14.966
flat angles P-C4'-P energy: -4.367
tors. eta vs tors. theta energy: -2.512
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: 4
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -131.894963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.894963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.840342 (E_RNA)
where:
Base-Base interactions energy: -90.236
where: short stacking energy: -39.858
Base-Backbone interact. energy: -0.597
local terms energy: -48.007612
where:
bonds (distance) C4'-P energy: -15.534
bonds (distance) P-C4' energy: -12.200
flat angles C4'-P-C4' energy: -10.661
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: 2.164
Dist. restrs. and SS energy: 6.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -160.062004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.257313 (E_RNA)
where:
Base-Base interactions energy: -100.969
where: short stacking energy: -42.163
Base-Backbone interact. energy: -0.159
local terms energy: -59.129624
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -14.256
flat angles C4'-P-C4' energy: -19.429
flat angles P-C4'-P energy: -7.530
tors. eta vs tors. theta energy: -0.608
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -208.206018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.206018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.725098 (E_RNA)
where:
Base-Base interactions energy: -129.110
where: short stacking energy: -61.611
Base-Backbone interact. energy: -0.335
local terms energy: -87.279390
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -21.054
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -12.428
Dist. restrs. and SS energy: 8.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -188.676835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.676835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.686193 (E_RNA)
where:
Base-Base interactions energy: -126.022
where: short stacking energy: -57.804
Base-Backbone interact. energy: -0.545
local terms energy: -62.118885
where:
bonds (distance) C4'-P energy: -11.502
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -6.209
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -185.375823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.745608 (E_RNA)
where:
Base-Base interactions energy: -120.309
where: short stacking energy: -57.845
Base-Backbone interact. energy: 1.574
local terms energy: -67.010735
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -13.802
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -10.041
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -188.339073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.339073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.643781 (E_RNA)
where:
Base-Base interactions energy: -111.349
where: short stacking energy: -52.923
Base-Backbone interact. energy: -0.271
local terms energy: -82.023722
where:
bonds (distance) C4'-P energy: -18.804
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -12.570
Dist. restrs. and SS energy: 5.305 (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: 1
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -157.851152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.851152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.311379 (E_RNA)
where:
Base-Base interactions energy: -102.586
where: short stacking energy: -37.240
Base-Backbone interact. energy: -0.537
local terms energy: -55.188736
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -20.642
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -4.691
tors. eta vs tors. theta energy: -0.504
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: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -130.637838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.637838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.728861 (E_RNA)
where:
Base-Base interactions energy: -78.548
where: short stacking energy: -52.896
Base-Backbone interact. energy: -0.136
local terms energy: -57.044657
where:
bonds (distance) C4'-P energy: -8.578
bonds (distance) P-C4' energy: -13.686
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -7.286
tors. eta vs tors. theta energy: -7.457
Dist. restrs. and SS energy: 5.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -169.247093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.247093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.371009 (E_RNA)
where:
Base-Base interactions energy: -112.232
where: short stacking energy: -45.492
Base-Backbone interact. energy: -0.324
local terms energy: -56.814390
where:
bonds (distance) C4'-P energy: -11.124
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -3.006
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: 8, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -127.244278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.486280 (E_RNA)
where:
Base-Base interactions energy: -80.567
where: short stacking energy: -32.935
Base-Backbone interact. energy: -0.344
local terms energy: -46.575840
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -5.527
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: 3.708
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: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -201.535254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.535254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.970419 (E_RNA)
where:
Base-Base interactions energy: -132.740
where: short stacking energy: -63.333
Base-Backbone interact. energy: -0.097
local terms energy: -78.132850
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -14.501
Dist. restrs. and SS energy: 9.435 (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: 5
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -200.109366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.247588 (E_RNA)
where:
Base-Base interactions energy: -129.132
where: short stacking energy: -62.563
Base-Backbone interact. energy: -0.329
local terms energy: -70.786718
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -15.181
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -10.690
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: 11
Temperature: 1.028571
Total energy: -187.734404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.734404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.787764 (E_RNA)
where:
Base-Base interactions energy: -119.792
where: short stacking energy: -59.839
Base-Backbone interact. energy: -0.375
local terms energy: -67.620262
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -14.563
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -7.667
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: 4, replica: 7
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -171.543228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.543228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.845299 (E_RNA)
where:
Base-Base interactions energy: -106.161
where: short stacking energy: -47.881
Base-Backbone interact. energy: -0.600
local terms energy: -68.084739
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -17.253
flat angles C4'-P-C4' energy: -11.794
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -14.621
Dist. restrs. and SS energy: 3.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -153.616463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.616463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.758326 (E_RNA)
where:
Base-Base interactions energy: -105.809
where: short stacking energy: -42.172
Base-Backbone interact. energy: -0.460
local terms energy: -47.489568
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -11.112
flat angles C4'-P-C4' energy: -11.430
flat angles P-C4'-P energy: -6.441
tors. eta vs tors. theta energy: -3.517
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -171.457650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.457650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.588270 (E_RNA)
where:
Base-Base interactions energy: -107.372
where: short stacking energy: -41.778
Base-Backbone interact. energy: -0.365
local terms energy: -63.851273
where:
bonds (distance) C4'-P energy: -9.726
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -13.559
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -9.134
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: 7, replica: 3
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -84.623494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.623494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.322910 (E_RNA)
where:
Base-Base interactions energy: -41.009
where: short stacking energy: -20.704
Base-Backbone interact. energy: -1.058
local terms energy: -45.255287
where:
bonds (distance) C4'-P energy: -10.198
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -8.754
tors. eta vs tors. theta energy: 2.104
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -145.854660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.854660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.160457 (E_RNA)
where:
Base-Base interactions energy: -97.850
where: short stacking energy: -43.075
Base-Backbone interact. energy: -0.100
local terms energy: -48.210591
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -5.252
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -6.341
tors. eta vs tors. theta energy: -1.527
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: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -206.122809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.122809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.367165 (E_RNA)
where:
Base-Base interactions energy: -134.863
where: short stacking energy: -66.563
Base-Backbone interact. energy: -1.047
local terms energy: -81.457166
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -18.098
flat angles P-C4'-P energy: -12.112
tors. eta vs tors. theta energy: -16.570
Dist. restrs. and SS energy: 11.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -202.135590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.135590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.306067 (E_RNA)
where:
Base-Base interactions energy: -130.213
where: short stacking energy: -61.037
Base-Backbone interact. energy: 0.197
local terms energy: -72.290236
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -9.376
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: 7
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -191.988534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.988534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.834567 (E_RNA)
where:
Base-Base interactions energy: -116.227
where: short stacking energy: -56.275
Base-Backbone interact. energy: -0.065
local terms energy: -79.542560
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -14.824
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -16.483
Dist. restrs. and SS energy: 3.846 (S_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: 12
Temperature: 1.092857
Total energy: -191.826619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.826619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.987150 (E_RNA)
where:
Base-Base interactions energy: -125.379
where: short stacking energy: -60.277
Base-Backbone interact. energy: -0.896
local terms energy: -65.712094
where:
bonds (distance) C4'-P energy: -8.815
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -10.301
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -190.729344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.729344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.802668 (E_RNA)
where:
Base-Base interactions energy: -120.682
where: short stacking energy: -52.411
Base-Backbone interact. energy: -0.344
local terms energy: -69.776482
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -10.396
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -13.007
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: 1
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -163.091692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.091692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.350295 (E_RNA)
where:
Base-Base interactions energy: -104.897
where: short stacking energy: -39.395
Base-Backbone interact. energy: -0.034
local terms energy: -58.419640
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -14.825
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -3.704
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: 4
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -156.500467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.500467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.500467 (E_RNA)
where:
Base-Base interactions energy: -104.363
where: short stacking energy: -41.652
Base-Backbone interact. energy: -0.893
local terms energy: -51.244617
where:
bonds (distance) C4'-P energy: -8.087
bonds (distance) P-C4' energy: -16.567
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -0.583
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: 8, replica: 3
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -93.704319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.704319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.108842 (E_RNA)
where:
Base-Base interactions energy: -53.742
where: short stacking energy: -25.832
Base-Backbone interact. energy: -1.493
local terms energy: -47.873724
where:
bonds (distance) C4'-P energy: -12.592
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -7.598
tors. eta vs tors. theta energy: 4.978
Dist. restrs. and SS energy: 9.405 (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: 13
Temperature: 0.900000
Total energy: -219.625730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.625730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.104386 (E_RNA)
where:
Base-Base interactions energy: -142.722
where: short stacking energy: -73.265
Base-Backbone interact. energy: 0.568
local terms energy: -86.950557
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -20.765
Dist. restrs. and SS energy: 9.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -204.943542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.943542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.867639 (E_RNA)
where:
Base-Base interactions energy: -125.285
where: short stacking energy: -60.149
Base-Backbone interact. energy: 0.953
local terms energy: -84.535305
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -15.435
Dist. restrs. and SS energy: 3.924 (S_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: 13
Temperature: 1.028571
Total energy: -189.015251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.015251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.015251 (E_RNA)
where:
Base-Base interactions energy: -121.948
where: short stacking energy: -57.121
Base-Backbone interact. energy: 0.002
local terms energy: -67.068636
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -16.187
flat angles P-C4'-P energy: -10.388
tors. eta vs tors. theta energy: -6.916
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: 6
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -200.688212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.066799 (E_RNA)
where:
Base-Base interactions energy: -131.774
where: short stacking energy: -63.876
Base-Backbone interact. energy: -0.096
local terms energy: -69.196901
where:
bonds (distance) C4'-P energy: -11.883
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -16.328
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -16.059
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: 13
Temperature: 1.157143
Total energy: -177.638118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.638118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.651839 (E_RNA)
where:
Base-Base interactions energy: -122.333
where: short stacking energy: -51.569
Base-Backbone interact. energy: -0.466
local terms energy: -54.853071
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -12.939
flat angles C4'-P-C4' energy: -10.124
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -8.088
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: 6, replica: 4
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -159.036551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.036551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.319067 (E_RNA)
where:
Base-Base interactions energy: -98.018
where: short stacking energy: -38.945
Base-Backbone interact. energy: -0.366
local terms energy: -60.935174
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -6.333
tors. eta vs tors. theta energy: -2.598
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: 1
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -171.775837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.775837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.949872 (E_RNA)
where:
Base-Base interactions energy: -108.317
where: short stacking energy: -48.054
Base-Backbone interact. energy: -0.371
local terms energy: -63.261426
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -14.566
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -2.460
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -90.600575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.600575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.093760 (E_RNA)
where:
Base-Base interactions energy: -49.015
where: short stacking energy: -28.019
Base-Backbone interact. energy: -0.740
local terms energy: -48.338616
where:
bonds (distance) C4'-P energy: -17.040
bonds (distance) P-C4' energy: -14.834
flat angles C4'-P-C4' energy: -11.257
flat angles P-C4'-P energy: -7.318
tors. eta vs tors. theta energy: 2.110
Dist. restrs. and SS energy: 7.493 (S_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: 14
Temperature: 0.900000
Total energy: -204.024932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.024932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.279699 (E_RNA)
where:
Base-Base interactions energy: -132.246
where: short stacking energy: -63.956
Base-Backbone interact. energy: -0.928
local terms energy: -73.105712
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -11.253
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -16.232
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -205.280053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.280053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.962130 (E_RNA)
where:
Base-Base interactions energy: -136.434
where: short stacking energy: -64.349
Base-Backbone interact. energy: -0.297
local terms energy: -77.231069
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -11.933
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -19.228
Dist. restrs. and SS energy: 8.682 (S_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: 14
Temperature: 1.028571
Total energy: -182.687206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.687206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.219665 (E_RNA)
where:
Base-Base interactions energy: -111.233
where: short stacking energy: -50.915
Base-Backbone interact. energy: -0.322
local terms energy: -71.664807
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -21.482
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -4.820
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -196.259954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.345515 (E_RNA)
where:
Base-Base interactions energy: -120.507
where: short stacking energy: -53.504
Base-Backbone interact. energy: -0.095
local terms energy: -75.743384
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -13.005
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -181.202129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.445036 (E_RNA)
where:
Base-Base interactions energy: -116.159
where: short stacking energy: -54.723
Base-Backbone interact. energy: -0.261
local terms energy: -65.024722
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -11.757
flat angles C4'-P-C4' energy: -14.665
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -12.996
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -169.197657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.197657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.219168 (E_RNA)
where:
Base-Base interactions energy: -107.621
where: short stacking energy: -48.365
Base-Backbone interact. energy: -0.363
local terms energy: -61.235135
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -12.637
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -8.520
tors. eta vs tors. theta energy: -8.281
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -166.327124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.327124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.871750 (E_RNA)
where:
Base-Base interactions energy: -107.477
where: short stacking energy: -49.205
Base-Backbone interact. energy: 2.411
local terms energy: -61.805949
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -14.219
flat angles P-C4'-P energy: -11.634
tors. eta vs tors. theta energy: -4.423
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -108.371660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.371660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.352219 (E_RNA)
where:
Base-Base interactions energy: -53.569
where: short stacking energy: -26.982
Base-Backbone interact. energy: 0.214
local terms energy: -63.996716
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -9.110
tors. eta vs tors. theta energy: -0.686
Dist. restrs. and SS energy: 8.981 (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: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -222.161833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.161833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.339751 (E_RNA)
where:
Base-Base interactions energy: -142.080
where: short stacking energy: -73.001
Base-Backbone interact. energy: -0.200
local terms energy: -82.060419
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -14.121
flat angles P-C4'-P energy: -11.887
tors. eta vs tors. theta energy: -18.697
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -199.458831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.604352 (E_RNA)
where:
Base-Base interactions energy: -138.270
where: short stacking energy: -71.152
Base-Backbone interact. energy: -0.436
local terms energy: -69.897841
where:
bonds (distance) C4'-P energy: -15.483
bonds (distance) P-C4' energy: -8.352
flat angles C4'-P-C4' energy: -18.166
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -14.742
Dist. restrs. and SS energy: 9.146 (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: 5
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -173.237688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.937507 (E_RNA)
where:
Base-Base interactions energy: -108.883
where: short stacking energy: -53.653
Base-Backbone interact. energy: -0.161
local terms energy: -64.892991
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -13.763
flat angles P-C4'-P energy: -8.808
tors. eta vs tors. theta energy: -4.781
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -202.394003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.394003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.400683 (E_RNA)
where:
Base-Base interactions energy: -127.284
where: short stacking energy: -59.954
Base-Backbone interact. energy: -0.021
local terms energy: -75.095376
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -14.065
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -179.158929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.336028 (E_RNA)
where:
Base-Base interactions energy: -116.686
where: short stacking energy: -48.590
Base-Backbone interact. energy: -1.294
local terms energy: -61.355915
where:
bonds (distance) C4'-P energy: -13.757
bonds (distance) P-C4' energy: -16.057
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -4.684
tors. eta vs tors. theta energy: -9.138
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -154.383199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.383199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.499836 (E_RNA)
where:
Base-Base interactions energy: -105.788
where: short stacking energy: -45.127
Base-Backbone interact. energy: -1.247
local terms energy: -47.464934
where:
bonds (distance) C4'-P energy: -10.681
bonds (distance) P-C4' energy: -9.439
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -6.328
tors. eta vs tors. theta energy: -5.945
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: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -179.779830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.779830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.847253 (E_RNA)
where:
Base-Base interactions energy: -129.274
where: short stacking energy: -49.289
Base-Backbone interact. energy: -0.089
local terms energy: -50.483718
where:
bonds (distance) C4'-P energy: -11.816
bonds (distance) P-C4' energy: -10.693
flat angles C4'-P-C4' energy: -12.297
flat angles P-C4'-P energy: -5.376
tors. eta vs tors. theta energy: -10.302
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: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -107.851796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.851796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.291132 (E_RNA)
where:
Base-Base interactions energy: -70.386
where: short stacking energy: -32.957
Base-Backbone interact. energy: -2.000
local terms energy: -40.904850
where:
bonds (distance) C4'-P energy: -12.288
bonds (distance) P-C4' energy: -9.182
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -2.607
tors. eta vs tors. theta energy: -1.153
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -207.742117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.742117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.582839 (E_RNA)
where:
Base-Base interactions energy: -137.295
where: short stacking energy: -70.785
Base-Backbone interact. energy: -1.554
local terms energy: -79.733967
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -11.263
Dist. restrs. and SS energy: 10.841 (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: 7
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -213.867206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.767849 (E_RNA)
where:
Base-Base interactions energy: -135.853
where: short stacking energy: -70.009
Base-Backbone interact. energy: 0.094
local terms energy: -81.008271
where:
bonds (distance) C4'-P energy: -16.776
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -16.341
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -205.492999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.840121 (E_RNA)
where:
Base-Base interactions energy: -128.052
where: short stacking energy: -65.456
Base-Backbone interact. energy: -0.139
local terms energy: -77.649321
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -16.896
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -13.821
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -178.520187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.725997 (E_RNA)
where:
Base-Base interactions energy: -112.661
where: short stacking energy: -53.026
Base-Backbone interact. energy: -0.019
local terms energy: -67.046120
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -15.224
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -6.812
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -169.451135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.451135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.754927 (E_RNA)
where:
Base-Base interactions energy: -115.618
where: short stacking energy: -43.451
Base-Backbone interact. energy: -0.741
local terms energy: -53.395843
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -15.469
flat angles C4'-P-C4' energy: -11.042
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: 0.086
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -177.280766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.280766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.280766 (E_RNA)
where:
Base-Base interactions energy: -120.420
where: short stacking energy: -51.997
Base-Backbone interact. energy: -1.146
local terms energy: -55.714663
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -16.217
flat angles C4'-P-C4' energy: -11.489
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -5.402
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: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -176.137850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.137850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.280428 (E_RNA)
where:
Base-Base interactions energy: -110.504
where: short stacking energy: -39.277
Base-Backbone interact. energy: -0.113
local terms energy: -65.663683
where:
bonds (distance) C4'-P energy: -16.474
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -14.381
flat angles P-C4'-P energy: -7.993
tors. eta vs tors. theta energy: -7.538
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: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -127.588119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.588119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.091974 (E_RNA)
where:
Base-Base interactions energy: -73.969
where: short stacking energy: -39.074
Base-Backbone interact. energy: -0.210
local terms energy: -54.913175
where:
bonds (distance) C4'-P energy: -8.915
bonds (distance) P-C4' energy: -14.285
flat angles C4'-P-C4' energy: -18.344
flat angles P-C4'-P energy: -6.076
tors. eta vs tors. theta energy: -7.294
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -214.607585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.607585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.384185 (E_RNA)
where:
Base-Base interactions energy: -143.279
where: short stacking energy: -71.275
Base-Backbone interact. energy: -0.097
local terms energy: -82.008416
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -19.806
flat angles C4'-P-C4' energy: -12.405
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -16.195
Dist. restrs. and SS energy: 10.777 (S_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: 0.964286
Total energy: -211.285302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.285302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.423518 (E_RNA)
where:
Base-Base interactions energy: -130.580
where: short stacking energy: -55.074
Base-Backbone interact. energy: -0.185
local terms energy: -80.658581
where:
bonds (distance) C4'-P energy: -16.937
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -18.722
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -10.133
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: 7
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -196.300670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.300670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.147292 (E_RNA)
where:
Base-Base interactions energy: -117.413
where: short stacking energy: -49.145
Base-Backbone interact. energy: 0.335
local terms energy: -81.070116
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -18.115
flat angles C4'-P-C4' energy: -14.708
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -17.995
Dist. restrs. and SS energy: 1.847 (S_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: 17
Temperature: 1.092857
Total energy: -173.626738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.626738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.574612 (E_RNA)
where:
Base-Base interactions energy: -115.651
where: short stacking energy: -56.680
Base-Backbone interact. energy: 0.496
local terms energy: -59.419328
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -15.562
flat angles P-C4'-P energy: -6.408
tors. eta vs tors. theta energy: -6.985
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -166.599508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.599508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.745342 (E_RNA)
where:
Base-Base interactions energy: -102.910
where: short stacking energy: -49.733
Base-Backbone interact. energy: -0.188
local terms energy: -63.647120
where:
bonds (distance) C4'-P energy: -13.783
bonds (distance) P-C4' energy: -12.595
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -5.053
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: 1
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -180.326451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.646054 (E_RNA)
where:
Base-Base interactions energy: -109.335
where: short stacking energy: -47.462
Base-Backbone interact. energy: -0.158
local terms energy: -71.152836
where:
bonds (distance) C4'-P energy: -9.423
bonds (distance) P-C4' energy: -19.820
flat angles C4'-P-C4' energy: -20.615
flat angles P-C4'-P energy: -13.244
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -170.378338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.378338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.399681 (E_RNA)
where:
Base-Base interactions energy: -115.193
where: short stacking energy: -47.693
Base-Backbone interact. energy: -0.953
local terms energy: -54.252804
where:
bonds (distance) C4'-P energy: -14.185
bonds (distance) P-C4' energy: -12.160
flat angles C4'-P-C4' energy: -14.682
flat angles P-C4'-P energy: -4.541
tors. eta vs tors. theta energy: -8.685
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: 8, replica: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -136.425170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.433989 (E_RNA)
where:
Base-Base interactions energy: -81.366
where: short stacking energy: -37.531
Base-Backbone interact. energy: -0.266
local terms energy: -55.802216
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -7.209
tors. eta vs tors. theta energy: -3.345
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -225.405729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.405729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.445921 (E_RNA)
where:
Base-Base interactions energy: -141.352
where: short stacking energy: -74.464
Base-Backbone interact. energy: -0.003
local terms energy: -84.090318
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -21.219
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -14.390
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -212.953905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.787551 (E_RNA)
where:
Base-Base interactions energy: -141.445
where: short stacking energy: -72.055
Base-Backbone interact. energy: -0.272
local terms energy: -81.070736
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -12.514
Dist. restrs. and SS energy: 9.834 (S_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: 18
Temperature: 1.028571
Total energy: -182.004636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.004636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.679412 (E_RNA)
where:
Base-Base interactions energy: -120.150
where: short stacking energy: -49.867
Base-Backbone interact. energy: -0.321
local terms energy: -63.207885
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -15.111
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -7.610
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -180.533953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.533953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.142206 (E_RNA)
where:
Base-Base interactions energy: -114.059
where: short stacking energy: -46.177
Base-Backbone interact. energy: -0.066
local terms energy: -68.017052
where:
bonds (distance) C4'-P energy: -17.588
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -18.485
flat angles P-C4'-P energy: -5.534
tors. eta vs tors. theta energy: -8.753
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -174.411843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.411843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.492280 (E_RNA)
where:
Base-Base interactions energy: -111.030
where: short stacking energy: -45.357
Base-Backbone interact. energy: -1.142
local terms energy: -62.320304
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -14.115
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -8.137
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -187.494467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.494467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.497362 (E_RNA)
where:
Base-Base interactions energy: -122.838
where: short stacking energy: -60.233
Base-Backbone interact. energy: -0.160
local terms energy: -64.499195
where:
bonds (distance) C4'-P energy: -9.808
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -8.182
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -165.022041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.024485 (E_RNA)
where:
Base-Base interactions energy: -108.300
where: short stacking energy: -44.755
Base-Backbone interact. energy: -0.728
local terms energy: -55.996143
where:
bonds (distance) C4'-P energy: -12.334
bonds (distance) P-C4' energy: -11.821
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -3.771
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: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -115.008820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.008820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.365582 (E_RNA)
where:
Base-Base interactions energy: -72.377
where: short stacking energy: -33.746
Base-Backbone interact. energy: -0.951
local terms energy: -43.037723
where:
bonds (distance) C4'-P energy: -15.993
bonds (distance) P-C4' energy: -11.607
flat angles C4'-P-C4' energy: -3.789
flat angles P-C4'-P energy: -9.037
tors. eta vs tors. theta energy: -2.611
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: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -233.277994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.277994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.277994 (E_RNA)
where:
Base-Base interactions energy: -150.005
where: short stacking energy: -77.192
Base-Backbone interact. energy: -0.049
local terms energy: -83.224631
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -13.494
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -19.698
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: 2
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -198.422340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.422340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.033996 (E_RNA)
where:
Base-Base interactions energy: -132.157
where: short stacking energy: -65.992
Base-Backbone interact. energy: -0.237
local terms energy: -78.639903
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -19.406
flat angles P-C4'-P energy: -12.845
tors. eta vs tors. theta energy: -11.834
Dist. restrs. and SS energy: 12.612 (S_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: 19
Temperature: 1.028571
Total energy: -182.500768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.500768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.491435 (E_RNA)
where:
Base-Base interactions energy: -118.419
where: short stacking energy: -58.641
Base-Backbone interact. energy: -0.457
local terms energy: -65.615972
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -12.884
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -12.475
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -178.308134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.308134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.308134 (E_RNA)
where:
Base-Base interactions energy: -122.476
where: short stacking energy: -41.230
Base-Backbone interact. energy: 1.326
local terms energy: -57.158081
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -7.681
flat angles C4'-P-C4' energy: -20.894
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -1.094
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: 5, replica: 7
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -158.791009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.791009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.674724 (E_RNA)
where:
Base-Base interactions energy: -100.012
where: short stacking energy: -44.543
Base-Backbone interact. energy: 0.502
local terms energy: -60.164067
where:
bonds (distance) C4'-P energy: -13.590
bonds (distance) P-C4' energy: -20.986
flat angles C4'-P-C4' energy: -13.691
flat angles P-C4'-P energy: -4.903
tors. eta vs tors. theta energy: -6.995
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -188.994174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.994174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.180485 (E_RNA)
where:
Base-Base interactions energy: -125.221
where: short stacking energy: -61.286
Base-Backbone interact. energy: 0.217
local terms energy: -64.176331
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -12.605
flat angles C4'-P-C4' energy: -17.138
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -5.981
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -169.257081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.257081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.394675 (E_RNA)
where:
Base-Base interactions energy: -106.424
where: short stacking energy: -46.956
Base-Backbone interact. energy: -0.352
local terms energy: -62.617904
where:
bonds (distance) C4'-P energy: -16.158
bonds (distance) P-C4' energy: -14.504
flat angles C4'-P-C4' energy: -17.374
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -5.312
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -108.770382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.770382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.315206 (E_RNA)
where:
Base-Base interactions energy: -60.720
where: short stacking energy: -37.644
Base-Backbone interact. energy: 0.271
local terms energy: -50.865357
where:
bonds (distance) C4'-P energy: -13.173
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -11.538
flat angles P-C4'-P energy: -0.870
tors. eta vs tors. theta energy: -9.190
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -238.995259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.995259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.156902 (E_RNA)
where:
Base-Base interactions energy: -150.821
where: short stacking energy: -76.437
Base-Backbone interact. energy: -0.009
local terms energy: -88.326939
where:
bonds (distance) C4'-P energy: -18.278
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -19.062
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -19.384
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: 20
Temperature: 0.964286
Total energy: -190.488336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.488336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.852675 (E_RNA)
where:
Base-Base interactions energy: -127.430
where: short stacking energy: -57.143
Base-Backbone interact. energy: -0.737
local terms energy: -73.686283
where:
bonds (distance) C4'-P energy: -13.878
bonds (distance) P-C4' energy: -19.743
flat angles C4'-P-C4' energy: -20.034
flat angles P-C4'-P energy: -12.678
tors. eta vs tors. theta energy: -7.353
Dist. restrs. and SS energy: 11.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -182.980251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.916095 (E_RNA)
where:
Base-Base interactions energy: -118.325
where: short stacking energy: -53.647
Base-Backbone interact. energy: -0.535
local terms energy: -66.056108
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -14.640
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -6.801
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -189.671913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.776927 (E_RNA)
where:
Base-Base interactions energy: -123.023
where: short stacking energy: -56.414
Base-Backbone interact. energy: -0.269
local terms energy: -66.485242
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -9.447
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -164.128291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.128291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.709562 (E_RNA)
where:
Base-Base interactions energy: -92.572
where: short stacking energy: -55.723
Base-Backbone interact. energy: -0.052
local terms energy: -73.084727
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -12.405
Dist. restrs. and SS energy: 1.581 (S_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: 1.221429
Total energy: -177.425190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.425190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.793449 (E_RNA)
where:
Base-Base interactions energy: -114.200
where: short stacking energy: -50.301
Base-Backbone interact. energy: -0.436
local terms energy: -63.157287
where:
bonds (distance) C4'-P energy: -10.536
bonds (distance) P-C4' energy: -15.090
flat angles C4'-P-C4' energy: -17.860
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -9.178
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -132.704868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.704868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.171767 (E_RNA)
where:
Base-Base interactions energy: -75.420
where: short stacking energy: -30.632
Base-Backbone interact. energy: 0.648
local terms energy: -59.399437
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -16.464
flat angles C4'-P-C4' energy: -15.478
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: -2.620
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -156.142322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.142322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.179825 (E_RNA)
where:
Base-Base interactions energy: -104.056
where: short stacking energy: -40.204
Base-Backbone interact. energy: 0.189
local terms energy: -52.312205
where:
bonds (distance) C4'-P energy: -8.173
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -13.649
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -6.336
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: 1, replica: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -231.726904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.726904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.797915 (E_RNA)
where:
Base-Base interactions energy: -154.764
where: short stacking energy: -77.983
Base-Backbone interact. energy: 1.538
local terms energy: -78.572086
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -16.717
flat angles P-C4'-P energy: -10.198
tors. eta vs tors. theta energy: -16.128
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: 2
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -196.595539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.595539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.973631 (E_RNA)
where:
Base-Base interactions energy: -141.333
where: short stacking energy: -61.288
Base-Backbone interact. energy: -0.230
local terms energy: -66.411010
where:
bonds (distance) C4'-P energy: -16.938
bonds (distance) P-C4' energy: -17.774
flat angles C4'-P-C4' energy: -15.721
flat angles P-C4'-P energy: -6.932
tors. eta vs tors. theta energy: -9.047
Dist. restrs. and SS energy: 11.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -191.693026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.693026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.718211 (E_RNA)
where:
Base-Base interactions energy: -133.719
where: short stacking energy: -67.511
Base-Backbone interact. energy: 1.068
local terms energy: -61.067042
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -7.392
flat angles C4'-P-C4' energy: -15.316
flat angles P-C4'-P energy: -7.300
tors. eta vs tors. theta energy: -13.546
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -165.503589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.503589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.566255 (E_RNA)
where:
Base-Base interactions energy: -94.511
where: short stacking energy: -42.290
Base-Backbone interact. energy: -0.077
local terms energy: -71.978343
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -7.389
tors. eta vs tors. theta energy: -15.693
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -186.490930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.490930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.514774 (E_RNA)
where:
Base-Base interactions energy: -124.094
where: short stacking energy: -50.985
Base-Backbone interact. energy: -0.348
local terms energy: -62.072640
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -9.106
tors. eta vs tors. theta energy: -7.922
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -182.412193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.518297 (E_RNA)
where:
Base-Base interactions energy: -114.754
where: short stacking energy: -45.784
Base-Backbone interact. energy: -0.170
local terms energy: -67.594088
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -16.522
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: -12.242
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: 3
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -122.077278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.077278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.494199 (E_RNA)
where:
Base-Base interactions energy: -61.460
where: short stacking energy: -15.542
Base-Backbone interact. energy: -0.445
local terms energy: -61.589318
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -6.604
tors. eta vs tors. theta energy: 2.519
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -151.184089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.184089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.470197 (E_RNA)
where:
Base-Base interactions energy: -97.493
where: short stacking energy: -38.676
Base-Backbone interact. energy: -0.279
local terms energy: -53.698423
where:
bonds (distance) C4'-P energy: -10.880
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -13.431
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -2.919
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -237.361215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.361215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.446100 (E_RNA)
where:
Base-Base interactions energy: -151.551
where: short stacking energy: -72.991
Base-Backbone interact. energy: -0.228
local terms energy: -85.667519
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -19.098
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -17.402
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -195.840109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.840109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.589613 (E_RNA)
where:
Base-Base interactions energy: -134.100
where: short stacking energy: -66.537
Base-Backbone interact. energy: -0.164
local terms energy: -71.325044
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -9.807
Dist. restrs. and SS energy: 9.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -196.212013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.212013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.248088 (E_RNA)
where:
Base-Base interactions energy: -124.646
where: short stacking energy: -64.708
Base-Backbone interact. energy: -0.225
local terms energy: -73.376948
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -17.651
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: -15.838
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -150.835775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.835775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.106252 (E_RNA)
where:
Base-Base interactions energy: -95.204
where: short stacking energy: -45.931
Base-Backbone interact. energy: 1.928
local terms energy: -62.829745
where:
bonds (distance) C4'-P energy: -17.864
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -5.560
Dist. restrs. and SS energy: 5.270 (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: 22
Temperature: 1.157143
Total energy: -167.593393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.593393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.603822 (E_RNA)
where:
Base-Base interactions energy: -112.224
where: short stacking energy: -41.720
Base-Backbone interact. energy: -0.733
local terms energy: -54.647483
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -10.329
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -1.165
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: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -176.156418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.156418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.651727 (E_RNA)
where:
Base-Base interactions energy: -107.254
where: short stacking energy: -54.543
Base-Backbone interact. energy: -0.213
local terms energy: -69.183844
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -17.600
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -10.985
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: 4
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -173.490051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.601593 (E_RNA)
where:
Base-Base interactions energy: -112.700
where: short stacking energy: -45.331
Base-Backbone interact. energy: -0.166
local terms energy: -60.734915
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -17.409
flat angles P-C4'-P energy: -7.897
tors. eta vs tors. theta energy: -6.988
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -103.083096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.067919 (E_RNA)
where:
Base-Base interactions energy: -62.127
where: short stacking energy: -22.971
Base-Backbone interact. energy: -0.433
local terms energy: -42.507716
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -2.774
flat angles P-C4'-P energy: -6.131
tors. eta vs tors. theta energy: 0.487
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -235.825228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.834825 (E_RNA)
where:
Base-Base interactions energy: -154.410
where: short stacking energy: -80.883
Base-Backbone interact. energy: -0.012
local terms energy: -81.413381
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -16.425
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -17.018
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: 2, replica: 2
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -201.519253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.519253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.924922 (E_RNA)
where:
Base-Base interactions energy: -133.820
where: short stacking energy: -69.039
Base-Backbone interact. energy: 0.260
local terms energy: -77.365297
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -19.032
flat angles C4'-P-C4' energy: -12.473
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -11.758
Dist. restrs. and SS energy: 9.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -178.352489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.226552 (E_RNA)
where:
Base-Base interactions energy: -112.586
where: short stacking energy: -55.634
Base-Backbone interact. energy: -0.258
local terms energy: -69.382467
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -12.083
flat angles C4'-P-C4' energy: -17.077
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -12.902
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -169.828212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.828212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.990719 (E_RNA)
where:
Base-Base interactions energy: -110.331
where: short stacking energy: -46.312
Base-Backbone interact. energy: -0.079
local terms energy: -59.580235
where:
bonds (distance) C4'-P energy: -13.832
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -15.137
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -0.396
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: 7
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -149.961810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.088799 (E_RNA)
where:
Base-Base interactions energy: -90.957
where: short stacking energy: -39.062
Base-Backbone interact. energy: -0.442
local terms energy: -59.689163
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -12.391
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -4.981
tors. eta vs tors. theta energy: -8.551
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -175.646953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.646953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.741453 (E_RNA)
where:
Base-Base interactions energy: -107.355
where: short stacking energy: -44.386
Base-Backbone interact. energy: 0.271
local terms energy: -68.657369
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -14.982
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: -10.081
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: 8
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -169.256802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.256802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.356524 (E_RNA)
where:
Base-Base interactions energy: -106.838
where: short stacking energy: -44.084
Base-Backbone interact. energy: -0.038
local terms energy: -62.481473
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -16.306
flat angles C4'-P-C4' energy: -15.503
flat angles P-C4'-P energy: -5.786
tors. eta vs tors. theta energy: -9.647
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: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -119.404325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.404325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.858398 (E_RNA)
where:
Base-Base interactions energy: -64.881
where: short stacking energy: -24.860
Base-Backbone interact. energy: 0.069
local terms energy: -56.046319
where:
bonds (distance) C4'-P energy: -9.990
bonds (distance) P-C4' energy: -14.291
flat angles C4'-P-C4' energy: -16.265
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -1.664
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -234.513704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.513704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.595063 (E_RNA)
where:
Base-Base interactions energy: -149.955
where: short stacking energy: -71.717
Base-Backbone interact. energy: -1.266
local terms energy: -83.374186
where:
bonds (distance) C4'-P energy: -17.609
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -15.345
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -18.331
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -197.614383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.614383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.931779 (E_RNA)
where:
Base-Base interactions energy: -132.038
where: short stacking energy: -58.299
Base-Backbone interact. energy: -0.104
local terms energy: -75.789733
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -21.310
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -8.299
Dist. restrs. and SS energy: 10.317 (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: 1
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -200.710481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.710481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.871094 (E_RNA)
where:
Base-Base interactions energy: -137.432
where: short stacking energy: -53.738
Base-Backbone interact. energy: -0.486
local terms energy: -62.953419
where:
bonds (distance) C4'-P energy: -9.121
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -7.608
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: 5
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -181.231073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.231073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.918422 (E_RNA)
where:
Base-Base interactions energy: -115.113
where: short stacking energy: -56.224
Base-Backbone interact. energy: -0.107
local terms energy: -67.697989
where:
bonds (distance) C4'-P energy: -14.036
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -9.818
Dist. restrs. and SS energy: 1.687 (S_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: 24
Temperature: 1.157143
Total energy: -173.415131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.415131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.420856 (E_RNA)
where:
Base-Base interactions energy: -111.468
where: short stacking energy: -45.280
Base-Backbone interact. energy: -0.325
local terms energy: -61.627513
where:
bonds (distance) C4'-P energy: -15.099
bonds (distance) P-C4' energy: -15.158
flat angles C4'-P-C4' energy: -13.177
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -5.015
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: 7
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -146.574868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.574868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.045503 (E_RNA)
where:
Base-Base interactions energy: -87.215
where: short stacking energy: -34.325
Base-Backbone interact. energy: -1.231
local terms energy: -60.599574
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -13.690
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -3.258
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -119.543686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.543686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.715951 (E_RNA)
where:
Base-Base interactions energy: -65.805
where: short stacking energy: -29.403
Base-Backbone interact. energy: -0.223
local terms energy: -54.687824
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -8.475
flat angles C4'-P-C4' energy: -14.006
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: -4.248
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: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -169.540271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.540271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.634672 (E_RNA)
where:
Base-Base interactions energy: -103.383
where: short stacking energy: -51.322
Base-Backbone interact. energy: -0.122
local terms energy: -66.130027
where:
bonds (distance) C4'-P energy: -10.863
bonds (distance) P-C4' energy: -17.222
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -11.310
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: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -240.477944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.477944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.897402 (E_RNA)
where:
Base-Base interactions energy: -151.302
where: short stacking energy: -80.958
Base-Backbone interact. energy: -0.230
local terms energy: -89.365561
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -18.737
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -22.381
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -190.822394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.822394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.694224 (E_RNA)
where:
Base-Base interactions energy: -124.394
where: short stacking energy: -54.297
Base-Backbone interact. energy: -0.704
local terms energy: -75.596504
where:
bonds (distance) C4'-P energy: -15.198
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -13.748
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -14.663
Dist. restrs. and SS energy: 9.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -189.257894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.257894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.573074 (E_RNA)
where:
Base-Base interactions energy: -120.949
where: short stacking energy: -47.248
Base-Backbone interact. energy: -0.798
local terms energy: -67.826129
where:
bonds (distance) C4'-P energy: -16.497
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -15.238
flat angles P-C4'-P energy: -9.214
tors. eta vs tors. theta energy: -8.168
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: 4
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -163.690923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.690923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.879711 (E_RNA)
where:
Base-Base interactions energy: -103.202
where: short stacking energy: -43.083
Base-Backbone interact. energy: -0.258
local terms energy: -60.420023
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -15.544
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -2.131
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -178.662372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.174868 (E_RNA)
where:
Base-Base interactions energy: -116.917
where: short stacking energy: -50.445
Base-Backbone interact. energy: -0.316
local terms energy: -65.941225
where:
bonds (distance) C4'-P energy: -12.855
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -11.490
flat angles P-C4'-P energy: -7.487
tors. eta vs tors. theta energy: -12.788
Dist. restrs. and SS energy: 4.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -111.569562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.569562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.593670 (E_RNA)
where:
Base-Base interactions energy: -68.171
where: short stacking energy: -31.983
Base-Backbone interact. energy: -0.348
local terms energy: -48.074844
where:
bonds (distance) C4'-P energy: -13.982
bonds (distance) P-C4' energy: -17.802
flat angles C4'-P-C4' energy: -14.630
flat angles P-C4'-P energy: -1.600
tors. eta vs tors. theta energy: -0.060
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -165.165636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.165636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.216980 (E_RNA)
where:
Base-Base interactions energy: -87.316
where: short stacking energy: -42.370
Base-Backbone interact. energy: -0.834
local terms energy: -80.066714
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -9.338
tors. eta vs tors. theta energy: -14.257
Dist. restrs. and SS energy: 3.051 (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: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -173.459773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.459773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.511420 (E_RNA)
where:
Base-Base interactions energy: -115.049
where: short stacking energy: -44.333
Base-Backbone interact. energy: -0.057
local terms energy: -58.405075
where:
bonds (distance) C4'-P energy: -4.390
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -7.580
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -13.307
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: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -234.515553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.515553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.515553 (E_RNA)
where:
Base-Base interactions energy: -153.143
where: short stacking energy: -68.512
Base-Backbone interact. energy: -0.041
local terms energy: -81.331315
where:
bonds (distance) C4'-P energy: -19.703
bonds (distance) P-C4' energy: -15.245
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -9.169
tors. eta vs tors. theta energy: -20.112
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: 2
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -212.362907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.362907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.032946 (E_RNA)
where:
Base-Base interactions energy: -144.003
where: short stacking energy: -71.084
Base-Backbone interact. energy: -0.339
local terms energy: -77.690629
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -14.914
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -7.757
tors. eta vs tors. theta energy: -19.946
Dist. restrs. and SS energy: 9.670 (S_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: 26
Temperature: 1.028571
Total energy: -179.523578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.523578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.619641 (E_RNA)
where:
Base-Base interactions energy: -116.995
where: short stacking energy: -54.406
Base-Backbone interact. energy: -0.570
local terms energy: -62.054687
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -13.668
flat angles P-C4'-P energy: -9.099
tors. eta vs tors. theta energy: -3.529
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: 1
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -190.439844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.652172 (E_RNA)
where:
Base-Base interactions energy: -123.338
where: short stacking energy: -63.321
Base-Backbone interact. energy: -0.570
local terms energy: -66.743916
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -7.853
flat angles C4'-P-C4' energy: -15.324
flat angles P-C4'-P energy: -12.890
tors. eta vs tors. theta energy: -12.357
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -193.441194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.268046 (E_RNA)
where:
Base-Base interactions energy: -132.903
where: short stacking energy: -65.405
Base-Backbone interact. energy: 2.885
local terms energy: -68.250018
where:
bonds (distance) C4'-P energy: -13.322
bonds (distance) P-C4' energy: -13.871
flat angles C4'-P-C4' energy: -12.514
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -16.655
Dist. restrs. and SS energy: 4.827 (S_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: 26
Temperature: 1.221429
Total energy: -114.760288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.760288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.212099 (E_RNA)
where:
Base-Base interactions energy: -62.913
where: short stacking energy: -26.490
Base-Backbone interact. energy: -0.138
local terms energy: -57.160926
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -15.521
flat angles P-C4'-P energy: -10.466
tors. eta vs tors. theta energy: 2.460
Dist. restrs. and SS energy: 5.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -168.671372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.671372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.973669 (E_RNA)
where:
Base-Base interactions energy: -110.203
where: short stacking energy: -53.659
Base-Backbone interact. energy: -0.034
local terms energy: -63.736226
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -14.299
flat angles C4'-P-C4' energy: -16.198
flat angles P-C4'-P energy: -8.479
tors. eta vs tors. theta energy: -12.087
Dist. restrs. and SS energy: 5.302 (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: 7
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -137.485522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.485522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.542810 (E_RNA)
where:
Base-Base interactions energy: -87.153
where: short stacking energy: -43.625
Base-Backbone interact. energy: 0.885
local terms energy: -55.274862
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -14.150
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -5.583
tors. eta vs tors. theta energy: -5.908
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -243.971872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.971872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.154476 (E_RNA)
where:
Base-Base interactions energy: -158.568
where: short stacking energy: -78.560
Base-Backbone interact. energy: -0.353
local terms energy: -85.233310
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -19.368
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -20.942
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: 2
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -228.403052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.837181 (E_RNA)
where:
Base-Base interactions energy: -159.481
where: short stacking energy: -71.775
Base-Backbone interact. energy: -0.219
local terms energy: -78.137048
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -18.455
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -8.006
tors. eta vs tors. theta energy: -18.491
Dist. restrs. and SS energy: 9.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -186.064405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.095403 (E_RNA)
where:
Base-Base interactions energy: -112.637
where: short stacking energy: -52.261
Base-Backbone interact. energy: -0.181
local terms energy: -73.277123
where:
bonds (distance) C4'-P energy: -19.756
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -9.517
tors. eta vs tors. theta energy: -7.328
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: 4, replica: 5
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -206.976111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.305996 (E_RNA)
where:
Base-Base interactions energy: -154.398
where: short stacking energy: -72.539
Base-Backbone interact. energy: 2.146
local terms energy: -60.053719
where:
bonds (distance) C4'-P energy: -5.179
bonds (distance) P-C4' energy: -14.743
flat angles C4'-P-C4' energy: -13.033
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -14.997
Dist. restrs. and SS energy: 5.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -177.231249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.231249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.513098 (E_RNA)
where:
Base-Base interactions energy: -119.569
where: short stacking energy: -49.567
Base-Backbone interact. energy: 0.366
local terms energy: -58.309769
where:
bonds (distance) C4'-P energy: -10.244
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -13.464
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -7.071
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: 8
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -156.660915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.660915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.301286 (E_RNA)
where:
Base-Base interactions energy: -100.525
where: short stacking energy: -42.258
Base-Backbone interact. energy: -0.683
local terms energy: -58.093118
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -11.276
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -7.114
Dist. restrs. and SS energy: 2.640 (S_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: 27
Temperature: 1.285714
Total energy: -119.336104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.336104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.013054 (E_RNA)
where:
Base-Base interactions energy: -78.781
where: short stacking energy: -30.093
Base-Backbone interact. energy: -0.753
local terms energy: -41.479051
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -10.699
flat angles C4'-P-C4' energy: -11.237
flat angles P-C4'-P energy: -5.539
tors. eta vs tors. theta energy: -3.519
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -99.127086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.063385 (E_RNA)
where:
Base-Base interactions energy: -54.579
where: short stacking energy: -27.175
Base-Backbone interact. energy: -0.384
local terms energy: -51.100242
where:
bonds (distance) C4'-P energy: -15.095
bonds (distance) P-C4' energy: -14.338
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -4.386
Dist. restrs. and SS energy: 6.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -231.397332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.397332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.479859 (E_RNA)
where:
Base-Base interactions energy: -159.382
where: short stacking energy: -72.715
Base-Backbone interact. energy: 1.245
local terms energy: -83.342273
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -17.695
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -14.088
Dist. restrs. and SS energy: 10.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -233.301259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.301259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.370685 (E_RNA)
where:
Base-Base interactions energy: -150.952
where: short stacking energy: -75.550
Base-Backbone interact. energy: -1.065
local terms energy: -81.353489
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -7.721
tors. eta vs tors. theta energy: -22.681
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: 5
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -220.432277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.432277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.388614 (E_RNA)
where:
Base-Base interactions energy: -145.566
where: short stacking energy: -56.422
Base-Backbone interact. energy: -0.417
local terms energy: -80.405017
where:
bonds (distance) C4'-P energy: -15.644
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -18.375
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -17.971
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -183.441921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.441921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.543496 (E_RNA)
where:
Base-Base interactions energy: -116.252
where: short stacking energy: -53.460
Base-Backbone interact. energy: -0.126
local terms energy: -67.166347
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -14.855
flat angles C4'-P-C4' energy: -14.007
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -7.872
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: 8
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -171.739899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.739899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.644464 (E_RNA)
where:
Base-Base interactions energy: -111.168
where: short stacking energy: -45.217
Base-Backbone interact. energy: -0.162
local terms energy: -64.314458
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -4.445
tors. eta vs tors. theta energy: -10.405
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -186.908576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.398120 (E_RNA)
where:
Base-Base interactions energy: -118.896
where: short stacking energy: -53.737
Base-Backbone interact. energy: -0.104
local terms energy: -68.398069
where:
bonds (distance) C4'-P energy: -14.184
bonds (distance) P-C4' energy: -14.955
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -10.092
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -139.875670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.875670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.597619 (E_RNA)
where:
Base-Base interactions energy: -86.814
where: short stacking energy: -49.032
Base-Backbone interact. energy: -0.206
local terms energy: -56.577371
where:
bonds (distance) C4'-P energy: -13.453
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -6.917
tors. eta vs tors. theta energy: -5.311
Dist. restrs. and SS energy: 3.722 (S_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: 28
Temperature: 1.350000
Total energy: -84.512726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.512726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.202323 (E_RNA)
where:
Base-Base interactions energy: -32.631
where: short stacking energy: -19.483
Base-Backbone interact. energy: -0.185
local terms energy: -57.386473
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: 2.051
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -255.372454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.372454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.314371 (E_RNA)
where:
Base-Base interactions energy: -180.231
where: short stacking energy: -76.487
Base-Backbone interact. energy: -0.441
local terms energy: -83.642093
where:
bonds (distance) C4'-P energy: -12.015
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -21.711
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -17.994
Dist. restrs. and SS energy: 8.942 (S_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: 29
Temperature: 0.964286
Total energy: -239.021190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.021190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.071414 (E_RNA)
where:
Base-Base interactions energy: -159.156
where: short stacking energy: -74.510
Base-Backbone interact. energy: -0.018
local terms energy: -79.897485
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -20.210
flat angles C4'-P-C4' energy: -18.857
flat angles P-C4'-P energy: -9.608
tors. eta vs tors. theta energy: -18.349
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: 5
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -219.098435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.098435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.556888 (E_RNA)
where:
Base-Base interactions energy: -145.518
where: short stacking energy: -65.734
Base-Backbone interact. energy: -0.322
local terms energy: -77.716980
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -15.578
flat angles C4'-P-C4' energy: -17.499
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -19.368
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -192.992487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.992487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.806344 (E_RNA)
where:
Base-Base interactions energy: -113.121
where: short stacking energy: -55.579
Base-Backbone interact. energy: -0.177
local terms energy: -83.507533
where:
bonds (distance) C4'-P energy: -19.886
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -7.660
tors. eta vs tors. theta energy: -18.382
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -183.781782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.080741 (E_RNA)
where:
Base-Base interactions energy: -112.919
where: short stacking energy: -54.227
Base-Backbone interact. energy: -0.172
local terms energy: -70.989933
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -14.814
flat angles C4'-P-C4' energy: -14.613
flat angles P-C4'-P energy: -11.004
tors. eta vs tors. theta energy: -12.309
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: 1
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -181.720983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.848179 (E_RNA)
where:
Base-Base interactions energy: -115.947
where: short stacking energy: -49.850
Base-Backbone interact. energy: -0.120
local terms energy: -65.781486
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -11.144
flat angles C4'-P-C4' energy: -15.320
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -6.813
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: 3
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -137.164031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.164031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.752559 (E_RNA)
where:
Base-Base interactions energy: -80.730
where: short stacking energy: -34.112
Base-Backbone interact. energy: -0.096
local terms energy: -58.927437
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -5.340
tors. eta vs tors. theta energy: -0.047
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -102.756351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.756351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.225456 (E_RNA)
where:
Base-Base interactions energy: -53.254
where: short stacking energy: -30.792
Base-Backbone interact. energy: 1.596
local terms energy: -56.567726
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -14.077
flat angles C4'-P-C4' energy: -17.712
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: 0.495
Dist. restrs. and SS energy: 5.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -253.664145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.664145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.158721 (E_RNA)
where:
Base-Base interactions energy: -169.431
where: short stacking energy: -75.181
Base-Backbone interact. energy: -0.597
local terms energy: -92.130691
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -20.608
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -16.813
Dist. restrs. and SS energy: 8.495 (S_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: 30
Temperature: 0.964286
Total energy: -237.257849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.312275 (E_RNA)
where:
Base-Base interactions energy: -159.316
where: short stacking energy: -75.700
Base-Backbone interact. energy: -0.566
local terms energy: -77.430731
where:
bonds (distance) C4'-P energy: -15.955
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -17.458
flat angles P-C4'-P energy: -11.448
tors. eta vs tors. theta energy: -15.438
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -227.437520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.437520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.474109 (E_RNA)
where:
Base-Base interactions energy: -140.264
where: short stacking energy: -72.597
Base-Backbone interact. energy: -0.717
local terms energy: -86.492407
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -21.327
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -193.910430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.910430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.076390 (E_RNA)
where:
Base-Base interactions energy: -127.085
where: short stacking energy: -56.015
Base-Backbone interact. energy: -0.114
local terms energy: -69.877396
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -14.493
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -8.625
tors. eta vs tors. theta energy: -18.399
Dist. restrs. and SS energy: 3.166 (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: 30
Temperature: 1.157143
Total energy: -170.760666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.760666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.811876 (E_RNA)
where:
Base-Base interactions energy: -110.875
where: short stacking energy: -41.522
Base-Backbone interact. energy: -0.025
local terms energy: -59.912285
where:
bonds (distance) C4'-P energy: -12.590
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -16.638
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -1.758
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -190.406084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.406084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.458987 (E_RNA)
where:
Base-Base interactions energy: -121.234
where: short stacking energy: -47.945
Base-Backbone interact. energy: -0.265
local terms energy: -68.959431
where:
bonds (distance) C4'-P energy: -11.327
bonds (distance) P-C4' energy: -16.639
flat angles C4'-P-C4' energy: -15.658
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -13.823
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -142.467876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.467876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.331575 (E_RNA)
where:
Base-Base interactions energy: -91.944
where: short stacking energy: -36.351
Base-Backbone interact. energy: -0.220
local terms energy: -52.167205
where:
bonds (distance) C4'-P energy: -7.281
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -12.317
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -4.874
Dist. restrs. and SS energy: 1.864 (S_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: 1.350000
Total energy: -97.072470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.072470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.971190 (E_RNA)
where:
Base-Base interactions energy: -54.599
where: short stacking energy: -39.404
Base-Backbone interact. energy: -0.828
local terms energy: -48.544813
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -10.420
flat angles C4'-P-C4' energy: -6.201
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -6.210
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -244.245033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.245033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.509226 (E_RNA)
where:
Base-Base interactions energy: -172.428
where: short stacking energy: -73.985
Base-Backbone interact. energy: -0.918
local terms energy: -79.162353
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 8.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -237.898452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.898452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.012100 (E_RNA)
where:
Base-Base interactions energy: -151.874
where: short stacking energy: -75.395
Base-Backbone interact. energy: -0.093
local terms energy: -86.044795
where:
bonds (distance) C4'-P energy: -14.399
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -22.155
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -230.685922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.685922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.769574 (E_RNA)
where:
Base-Base interactions energy: -154.153
where: short stacking energy: -69.405
Base-Backbone interact. energy: -0.649
local terms energy: -75.967519
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -11.989
tors. eta vs tors. theta energy: -14.601
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -187.871614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.871614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.933002 (E_RNA)
where:
Base-Base interactions energy: -126.340
where: short stacking energy: -53.749
Base-Backbone interact. energy: -0.376
local terms energy: -61.217135
where:
bonds (distance) C4'-P energy: -13.059
bonds (distance) P-C4' energy: -14.797
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -2.393
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: 31
Temperature: 1.157143
Total energy: -171.669393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.053446 (E_RNA)
where:
Base-Base interactions energy: -110.521
where: short stacking energy: -46.557
Base-Backbone interact. energy: -0.597
local terms energy: -65.935870
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -14.436
flat angles P-C4'-P energy: -10.216
tors. eta vs tors. theta energy: -9.348
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -189.068197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.068197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.147353 (E_RNA)
where:
Base-Base interactions energy: -115.059
where: short stacking energy: -52.355
Base-Backbone interact. energy: -2.117
local terms energy: -71.971976
where:
bonds (distance) C4'-P energy: -12.317
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -18.783
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -11.628
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: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -131.930648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.587181 (E_RNA)
where:
Base-Base interactions energy: -87.555
where: short stacking energy: -34.814
Base-Backbone interact. energy: -1.558
local terms energy: -45.473564
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -12.625
flat angles C4'-P-C4' energy: -8.258
flat angles P-C4'-P energy: -7.164
tors. eta vs tors. theta energy: -2.266
Dist. restrs. and SS energy: 2.657 (S_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: 31
Temperature: 1.350000
Total energy: -97.381305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.381305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.439604 (E_RNA)
where:
Base-Base interactions energy: -49.149
where: short stacking energy: -27.888
Base-Backbone interact. energy: -0.767
local terms energy: -51.523879
where:
bonds (distance) C4'-P energy: -11.439
bonds (distance) P-C4' energy: -16.200
flat angles C4'-P-C4' energy: -12.131
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: 0.867
Dist. restrs. and SS energy: 4.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -245.259189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.426493 (E_RNA)
where:
Base-Base interactions energy: -161.100
where: short stacking energy: -83.090
Base-Backbone interact. energy: -0.106
local terms energy: -84.221310
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -15.200
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -23.489
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -240.968624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.968624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.022436 (E_RNA)
where:
Base-Base interactions energy: -168.056
where: short stacking energy: -70.630
Base-Backbone interact. energy: 1.021
local terms energy: -81.987337
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -15.515
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: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -228.958610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.958610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.200471 (E_RNA)
where:
Base-Base interactions energy: -153.850
where: short stacking energy: -76.951
Base-Backbone interact. energy: -0.155
local terms energy: -75.194916
where:
bonds (distance) C4'-P energy: -11.783
bonds (distance) P-C4' energy: -14.540
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -9.792
tors. eta vs tors. theta energy: -19.586
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -187.071728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.071728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.330417 (E_RNA)
where:
Base-Base interactions energy: -115.973
where: short stacking energy: -55.019
Base-Backbone interact. energy: 0.439
local terms energy: -71.796987
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -18.785
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -5.677
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: 4
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -186.693785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.693785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.791589 (E_RNA)
where:
Base-Base interactions energy: -116.480
where: short stacking energy: -48.006
Base-Backbone interact. energy: -0.403
local terms energy: -69.908343
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -14.950
flat angles P-C4'-P energy: -6.569
tors. eta vs tors. theta energy: -12.443
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: 5
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -163.487945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.487945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.227697 (E_RNA)
where:
Base-Base interactions energy: -99.724
where: short stacking energy: -36.884
Base-Backbone interact. energy: -0.153
local terms energy: -68.351007
where:
bonds (distance) C4'-P energy: -14.352
bonds (distance) P-C4' energy: -17.586
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -13.755
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 4.740 (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: 3
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -125.635991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.635991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.647450 (E_RNA)
where:
Base-Base interactions energy: -89.298
where: short stacking energy: -46.042
Base-Backbone interact. energy: 0.673
local terms energy: -41.022357
where:
bonds (distance) C4'-P energy: -6.059
bonds (distance) P-C4' energy: -11.248
flat angles C4'-P-C4' energy: -13.915
flat angles P-C4'-P energy: -4.075
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -116.500190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.500190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.955447 (E_RNA)
where:
Base-Base interactions energy: -82.703
where: short stacking energy: -32.286
Base-Backbone interact. energy: -0.290
local terms energy: -36.963083
where:
bonds (distance) C4'-P energy: -12.831
bonds (distance) P-C4' energy: -15.590
flat angles C4'-P-C4' energy: -1.974
flat angles P-C4'-P energy: -7.020
tors. eta vs tors. theta energy: 0.451
Dist. restrs. and SS energy: 3.455 (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: 33
Temperature: 0.900000
Total energy: -239.325362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.325362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.531318 (E_RNA)
where:
Base-Base interactions energy: -156.674
where: short stacking energy: -81.462
Base-Backbone interact. energy: -0.063
local terms energy: -82.794261
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -15.627
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -23.133
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: 33
Temperature: 0.964286
Total energy: -239.661265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.661265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.691008 (E_RNA)
where:
Base-Base interactions energy: -152.743
where: short stacking energy: -70.996
Base-Backbone interact. energy: -0.339
local terms energy: -86.608653
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -20.880
flat angles P-C4'-P energy: -16.214
tors. eta vs tors. theta energy: -13.946
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: 2
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -222.420665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.420665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.062823 (E_RNA)
where:
Base-Base interactions energy: -156.271
where: short stacking energy: -68.640
Base-Backbone interact. energy: -0.989
local terms energy: -73.802599
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -7.877
tors. eta vs tors. theta energy: -14.435
Dist. restrs. and SS energy: 8.642 (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: 4
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -195.845526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.845526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.190595 (E_RNA)
where:
Base-Base interactions energy: -122.268
where: short stacking energy: -51.044
Base-Backbone interact. energy: -0.762
local terms energy: -73.160143
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -13.614
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -12.451
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: 1
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -180.059895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.059895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.099896 (E_RNA)
where:
Base-Base interactions energy: -116.908
where: short stacking energy: -55.753
Base-Backbone interact. energy: 0.267
local terms energy: -63.458761
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -7.226
tors. eta vs tors. theta energy: -9.363
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -172.259825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.259825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.994110 (E_RNA)
where:
Base-Base interactions energy: -111.559
where: short stacking energy: -54.526
Base-Backbone interact. energy: -0.023
local terms energy: -67.411724
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -19.125
flat angles P-C4'-P energy: -5.470
tors. eta vs tors. theta energy: -10.529
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -146.593856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.593856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.567899 (E_RNA)
where:
Base-Base interactions energy: -93.491
where: short stacking energy: -45.244
Base-Backbone interact. energy: -0.327
local terms energy: -60.749822
where:
bonds (distance) C4'-P energy: -19.361
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -8.658
flat angles P-C4'-P energy: -10.142
tors. eta vs tors. theta energy: -9.316
Dist. restrs. and SS energy: 7.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -137.243982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.243982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.029372 (E_RNA)
where:
Base-Base interactions energy: -78.320
where: short stacking energy: -33.801
Base-Backbone interact. energy: -0.006
local terms energy: -60.704180
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -11.409
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -5.849
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -242.015310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.015310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.053625 (E_RNA)
where:
Base-Base interactions energy: -160.850
where: short stacking energy: -80.276
Base-Backbone interact. energy: -0.188
local terms energy: -81.015137
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -16.742
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -21.107
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -227.524180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.524180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.586760 (E_RNA)
where:
Base-Base interactions energy: -150.208
where: short stacking energy: -67.585
Base-Backbone interact. energy: -0.321
local terms energy: -77.057669
where:
bonds (distance) C4'-P energy: -16.880
bonds (distance) P-C4' energy: -15.568
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -11.508
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: 2
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -221.921253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.921253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.349801 (E_RNA)
where:
Base-Base interactions energy: -158.368
where: short stacking energy: -65.717
Base-Backbone interact. energy: -0.915
local terms energy: -69.066541
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -11.020
flat angles C4'-P-C4' energy: -18.630
flat angles P-C4'-P energy: -9.542
tors. eta vs tors. theta energy: -14.514
Dist. restrs. and SS energy: 6.429 (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: 4
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -204.207411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.207411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.403384 (E_RNA)
where:
Base-Base interactions energy: -127.445
where: short stacking energy: -69.850
Base-Backbone interact. energy: -0.658
local terms energy: -76.299449
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -14.733
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: 5
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -197.614960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.614960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.110252 (E_RNA)
where:
Base-Base interactions energy: -128.816
where: short stacking energy: -61.258
Base-Backbone interact. energy: -0.226
local terms energy: -74.068591
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -7.501
tors. eta vs tors. theta energy: -11.736
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -167.282834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.282834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.411847 (E_RNA)
where:
Base-Base interactions energy: -107.645
where: short stacking energy: -48.878
Base-Backbone interact. energy: -0.228
local terms energy: -59.539481
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -11.276
flat angles C4'-P-C4' energy: -16.078
flat angles P-C4'-P energy: -9.614
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -128.047010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.047010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.843619 (E_RNA)
where:
Base-Base interactions energy: -72.544
where: short stacking energy: -26.553
Base-Backbone interact. energy: 0.104
local terms energy: -57.404325
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -12.589
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -9.301
tors. eta vs tors. theta energy: -5.744
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -128.280893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.280893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.996289 (E_RNA)
where:
Base-Base interactions energy: -82.234
where: short stacking energy: -29.897
Base-Backbone interact. energy: 1.473
local terms energy: -53.234673
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -15.081
flat angles P-C4'-P energy: -3.368
tors. eta vs tors. theta energy: -6.149
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: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -236.381866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.381866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.630630 (E_RNA)
where:
Base-Base interactions energy: -149.996
where: short stacking energy: -81.502
Base-Backbone interact. energy: -0.316
local terms energy: -86.318682
where:
bonds (distance) C4'-P energy: -17.880
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -19.089
flat angles P-C4'-P energy: -9.076
tors. eta vs tors. theta energy: -23.898
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: 2
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -239.437701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.437701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.945340 (E_RNA)
where:
Base-Base interactions energy: -166.377
where: short stacking energy: -73.204
Base-Backbone interact. energy: -0.428
local terms energy: -80.140634
where:
bonds (distance) C4'-P energy: -15.976
bonds (distance) P-C4' energy: -18.440
flat angles C4'-P-C4' energy: -19.685
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: -17.102
Dist. restrs. and SS energy: 7.508 (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: 6
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -220.893610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.893610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.207142 (E_RNA)
where:
Base-Base interactions energy: -141.301
where: short stacking energy: -65.841
Base-Backbone interact. energy: -0.084
local terms energy: -79.821827
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -15.331
flat angles C4'-P-C4' energy: -16.269
flat angles P-C4'-P energy: -15.574
tors. eta vs tors. theta energy: -14.109
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -187.060297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.060297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.866210 (E_RNA)
where:
Base-Base interactions energy: -124.137
where: short stacking energy: -64.088
Base-Backbone interact. energy: -0.240
local terms energy: -67.489296
where:
bonds (distance) C4'-P energy: -15.317
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -15.867
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -193.847556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.847556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.864892 (E_RNA)
where:
Base-Base interactions energy: -118.708
where: short stacking energy: -49.612
Base-Backbone interact. energy: -0.483
local terms energy: -74.673831
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -13.436
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -12.679
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -129.187432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.187432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.809033 (E_RNA)
where:
Base-Base interactions energy: -78.537
where: short stacking energy: -39.044
Base-Backbone interact. energy: -0.461
local terms energy: -56.810547
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -13.764
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -7.902
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -163.035783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.035783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.409140 (E_RNA)
where:
Base-Base interactions energy: -112.210
where: short stacking energy: -43.273
Base-Backbone interact. energy: -0.169
local terms energy: -51.029597
where:
bonds (distance) C4'-P energy: -7.971
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -4.238
tors. eta vs tors. theta energy: -4.071
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -104.373240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.373240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.729147 (E_RNA)
where:
Base-Base interactions energy: -69.291
where: short stacking energy: -37.453
Base-Backbone interact. energy: -0.911
local terms energy: -41.527608
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -10.408
flat angles C4'-P-C4' energy: -11.600
flat angles P-C4'-P energy: -1.501
tors. eta vs tors. theta energy: -4.522
Dist. restrs. and SS energy: 7.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -242.752690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.752690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.879684 (E_RNA)
where:
Base-Base interactions energy: -170.718
where: short stacking energy: -71.935
Base-Backbone interact. energy: -0.580
local terms energy: -79.581798
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -20.003
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 8.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -229.372836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.372836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.725767 (E_RNA)
where:
Base-Base interactions energy: -146.577
where: short stacking energy: -77.864
Base-Backbone interact. energy: -0.888
local terms energy: -82.260797
where:
bonds (distance) C4'-P energy: -15.140
bonds (distance) P-C4' energy: -15.378
flat angles C4'-P-C4' energy: -16.584
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -24.480
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -193.497444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.497444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.434378 (E_RNA)
where:
Base-Base interactions energy: -122.846
where: short stacking energy: -52.749
Base-Backbone interact. energy: -0.125
local terms energy: -74.463698
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -11.296
flat angles C4'-P-C4' energy: -19.221
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -13.638
Dist. restrs. and SS energy: 3.937 (S_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: 36
Temperature: 1.092857
Total energy: -215.425367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.425367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.450419 (E_RNA)
where:
Base-Base interactions energy: -135.417
where: short stacking energy: -66.710
Base-Backbone interact. energy: -0.458
local terms energy: -79.574783
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -15.670
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -13.470
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -198.904301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.904301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.919687 (E_RNA)
where:
Base-Base interactions energy: -125.951
where: short stacking energy: -61.780
Base-Backbone interact. energy: 0.967
local terms energy: -73.935620
where:
bonds (distance) C4'-P energy: -12.271
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -16.379
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -13.269
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: 7
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -139.954977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.954977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.561694 (E_RNA)
where:
Base-Base interactions energy: -84.051
where: short stacking energy: -29.383
Base-Backbone interact. energy: -0.425
local terms energy: -59.085754
where:
bonds (distance) C4'-P energy: -11.998
bonds (distance) P-C4' energy: -14.229
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -3.603
Dist. restrs. and SS energy: 3.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -173.050197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.050197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.247657 (E_RNA)
where:
Base-Base interactions energy: -118.004
where: short stacking energy: -46.070
Base-Backbone interact. energy: -0.343
local terms energy: -54.900413
where:
bonds (distance) C4'-P energy: -8.071
bonds (distance) P-C4' energy: -17.165
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -3.161
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: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -110.245150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.245150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.996762 (E_RNA)
where:
Base-Base interactions energy: -54.875
where: short stacking energy: -27.121
Base-Backbone interact. energy: -0.451
local terms energy: -60.669858
where:
bonds (distance) C4'-P energy: -18.494
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -18.149
flat angles P-C4'-P energy: -4.622
tors. eta vs tors. theta energy: -5.041
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -247.110181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.110181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.975652 (E_RNA)
where:
Base-Base interactions energy: -166.682
where: short stacking energy: -71.576
Base-Backbone interact. energy: -0.829
local terms energy: -86.464758
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -18.864
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -16.570
Dist. restrs. and SS energy: 6.865 (S_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: 37
Temperature: 0.964286
Total energy: -217.197114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.197114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.277346 (E_RNA)
where:
Base-Base interactions energy: -143.589
where: short stacking energy: -71.450
Base-Backbone interact. energy: -0.156
local terms energy: -73.531990
where:
bonds (distance) C4'-P energy: -11.675
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -16.548
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -14.621
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: 5
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -202.201189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.201189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.529565 (E_RNA)
where:
Base-Base interactions energy: -131.765
where: short stacking energy: -68.487
Base-Backbone interact. energy: -1.061
local terms energy: -74.702889
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -15.601
Dist. restrs. and SS energy: 5.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -187.177020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.177020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.284148 (E_RNA)
where:
Base-Base interactions energy: -120.490
where: short stacking energy: -54.833
Base-Backbone interact. energy: -0.099
local terms energy: -66.695334
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -7.892
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -193.227532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.285020 (E_RNA)
where:
Base-Base interactions energy: -124.459
where: short stacking energy: -61.756
Base-Backbone interact. energy: -0.312
local terms energy: -68.513756
where:
bonds (distance) C4'-P energy: -15.082
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -18.980
flat angles P-C4'-P energy: -5.513
tors. eta vs tors. theta energy: -11.406
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: 1
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -168.920916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.920916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.971254 (E_RNA)
where:
Base-Base interactions energy: -105.834
where: short stacking energy: -45.738
Base-Backbone interact. energy: -0.160
local terms energy: -62.977459
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -6.805
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: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -131.494093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.494093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.265208 (E_RNA)
where:
Base-Base interactions energy: -78.605
where: short stacking energy: -29.463
Base-Backbone interact. energy: 0.087
local terms energy: -54.746935
where:
bonds (distance) C4'-P energy: -10.922
bonds (distance) P-C4' energy: -15.019
flat angles C4'-P-C4' energy: -13.336
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -2.996
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -121.669125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.749502 (E_RNA)
where:
Base-Base interactions energy: -84.895
where: short stacking energy: -29.090
Base-Backbone interact. energy: 0.905
local terms energy: -37.758537
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -8.957
flat angles C4'-P-C4' energy: -10.195
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: 5.674
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: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -237.691742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.691742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.022609 (E_RNA)
where:
Base-Base interactions energy: -151.980
where: short stacking energy: -67.803
Base-Backbone interact. energy: -0.152
local terms energy: -85.889931
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -18.019
flat angles C4'-P-C4' energy: -17.530
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -20.306
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -239.204492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.204492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.650072 (E_RNA)
where:
Base-Base interactions energy: -164.874
where: short stacking energy: -65.280
Base-Backbone interact. energy: -1.156
local terms energy: -81.619928
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -15.849
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -213.610093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.610093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.803306 (E_RNA)
where:
Base-Base interactions energy: -149.242
where: short stacking energy: -64.659
Base-Backbone interact. energy: -0.132
local terms energy: -69.429225
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -12.902
flat angles C4'-P-C4' energy: -14.475
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -16.921
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -192.813672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.813672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.814847 (E_RNA)
where:
Base-Base interactions energy: -125.973
where: short stacking energy: -57.750
Base-Backbone interact. energy: -0.292
local terms energy: -66.550085
where:
bonds (distance) C4'-P energy: -12.625
bonds (distance) P-C4' energy: -13.866
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -9.769
Dist. restrs. and SS energy: 0.001 (S_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: 38
Temperature: 1.157143
Total energy: -185.377699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.377699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.377699 (E_RNA)
where:
Base-Base interactions energy: -119.270
where: short stacking energy: -50.423
Base-Backbone interact. energy: 1.249
local terms energy: -67.356607
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -11.580
flat angles C4'-P-C4' energy: -19.445
flat angles P-C4'-P energy: -13.542
tors. eta vs tors. theta energy: -7.573
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: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -189.878909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.878909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.026843 (E_RNA)
where:
Base-Base interactions energy: -122.004
where: short stacking energy: -59.588
Base-Backbone interact. energy: -0.162
local terms energy: -67.861176
where:
bonds (distance) C4'-P energy: -10.334
bonds (distance) P-C4' energy: -14.278
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -5.766
tors. eta vs tors. theta energy: -17.241
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: 3
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -162.416585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.416585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.569304 (E_RNA)
where:
Base-Base interactions energy: -106.335
where: short stacking energy: -41.294
Base-Backbone interact. energy: -0.614
local terms energy: -55.620410
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -17.041
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -7.132
tors. eta vs tors. theta energy: -1.516
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -114.924373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.771772 (E_RNA)
where:
Base-Base interactions energy: -58.624
where: short stacking energy: -25.078
Base-Backbone interact. energy: -0.083
local terms energy: -60.063987
where:
bonds (distance) C4'-P energy: -16.341
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -10.006
flat angles P-C4'-P energy: -9.633
tors. eta vs tors. theta energy: -3.310
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -244.114096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.114096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.157830 (E_RNA)
where:
Base-Base interactions energy: -164.171
where: short stacking energy: -77.306
Base-Backbone interact. energy: -0.057
local terms energy: -79.930316
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -12.868
flat angles C4'-P-C4' energy: -18.368
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -20.385
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: 2
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -228.728255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.728255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.425883 (E_RNA)
where:
Base-Base interactions energy: -159.868
where: short stacking energy: -63.028
Base-Backbone interact. energy: -1.069
local terms energy: -75.489359
where:
bonds (distance) C4'-P energy: -11.130
bonds (distance) P-C4' energy: -15.047
flat angles C4'-P-C4' energy: -20.976
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -15.011
Dist. restrs. and SS energy: 7.698 (S_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: 39
Temperature: 1.028571
Total energy: -216.323832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.323832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.670658 (E_RNA)
where:
Base-Base interactions energy: -149.910
where: short stacking energy: -70.939
Base-Backbone interact. energy: -0.113
local terms energy: -71.647677
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -15.464
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -10.947
tors. eta vs tors. theta energy: -11.335
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -194.892808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.055502 (E_RNA)
where:
Base-Base interactions energy: -121.230
where: short stacking energy: -56.556
Base-Backbone interact. energy: -0.008
local terms energy: -73.817194
where:
bonds (distance) C4'-P energy: -14.121
bonds (distance) P-C4' energy: -17.524
flat angles C4'-P-C4' energy: -13.413
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -16.847
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: 39
Temperature: 1.157143
Total energy: -178.666542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.706378 (E_RNA)
where:
Base-Base interactions energy: -114.706
where: short stacking energy: -44.037
Base-Backbone interact. energy: 0.374
local terms energy: -64.374957
where:
bonds (distance) C4'-P energy: -11.620
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -7.836
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -182.501695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.501695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.608512 (E_RNA)
where:
Base-Base interactions energy: -123.419
where: short stacking energy: -50.140
Base-Backbone interact. energy: -0.082
local terms energy: -59.106991
where:
bonds (distance) C4'-P energy: -14.197
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -14.084
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -3.793
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -184.140086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.140086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.171917 (E_RNA)
where:
Base-Base interactions energy: -117.311
where: short stacking energy: -54.785
Base-Backbone interact. energy: -0.329
local terms energy: -66.532182
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -16.887
flat angles P-C4'-P energy: -7.191
tors. eta vs tors. theta energy: -10.892
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -105.866113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.866113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.994594 (E_RNA)
where:
Base-Base interactions energy: -68.733
where: short stacking energy: -33.831
Base-Backbone interact. energy: 0.043
local terms energy: -43.304317
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -8.571
flat angles P-C4'-P energy: -5.848
tors. eta vs tors. theta energy: 1.485
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -243.626138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.626138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.628135 (E_RNA)
where:
Base-Base interactions energy: -164.491
where: short stacking energy: -71.408
Base-Backbone interact. energy: -1.518
local terms energy: -84.618285
where:
bonds (distance) C4'-P energy: -16.075
bonds (distance) P-C4' energy: -19.564
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -13.380
tors. eta vs tors. theta energy: -16.904
Dist. restrs. and SS energy: 7.002 (S_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: 40
Temperature: 0.964286
Total energy: -239.631719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.631719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.655612 (E_RNA)
where:
Base-Base interactions energy: -158.743
where: short stacking energy: -78.921
Base-Backbone interact. energy: -0.084
local terms energy: -80.828512
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -10.545
tors. eta vs tors. theta energy: -21.580
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: 3, replica: 5
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -223.308990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.308990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.421116 (E_RNA)
where:
Base-Base interactions energy: -151.184
where: short stacking energy: -73.629
Base-Backbone interact. energy: -0.965
local terms energy: -77.272533
where:
bonds (distance) C4'-P energy: -13.486
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -19.658
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -194.292943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.292943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.725357 (E_RNA)
where:
Base-Base interactions energy: -130.108
where: short stacking energy: -56.781
Base-Backbone interact. energy: 0.803
local terms energy: -65.420472
where:
bonds (distance) C4'-P energy: -11.278
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -13.408
flat angles P-C4'-P energy: -10.983
tors. eta vs tors. theta energy: -10.542
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: 3
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -176.250700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.250700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.469533 (E_RNA)
where:
Base-Base interactions energy: -107.225
where: short stacking energy: -40.497
Base-Backbone interact. energy: -0.589
local terms energy: -68.656171
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -15.362
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -5.945
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -166.651973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.651973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.652694 (E_RNA)
where:
Base-Base interactions energy: -113.434
where: short stacking energy: -48.349
Base-Backbone interact. energy: -0.298
local terms energy: -52.920816
where:
bonds (distance) C4'-P energy: -10.301
bonds (distance) P-C4' energy: -11.464
flat angles C4'-P-C4' energy: -15.397
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -6.512
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -190.567694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.567694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.647836 (E_RNA)
where:
Base-Base interactions energy: -122.627
where: short stacking energy: -58.637
Base-Backbone interact. energy: -0.085
local terms energy: -67.935695
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -13.074
flat angles P-C4'-P energy: -5.924
tors. eta vs tors. theta energy: -14.947
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -106.622867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.622867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.905932 (E_RNA)
where:
Base-Base interactions energy: -65.303
where: short stacking energy: -41.196
Base-Backbone interact. energy: -0.126
local terms energy: -46.476462
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -7.652
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -8.965
tors. eta vs tors. theta energy: 1.672
Dist. restrs. and SS energy: 5.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -247.289610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.289610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.627604 (E_RNA)
where:
Base-Base interactions energy: -175.631
where: short stacking energy: -80.770
Base-Backbone interact. energy: -0.614
local terms energy: -78.381995
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -13.501
flat angles C4'-P-C4' energy: -19.311
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -13.554
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -242.395347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.417055 (E_RNA)
where:
Base-Base interactions energy: -157.461
where: short stacking energy: -76.058
Base-Backbone interact. energy: -0.016
local terms energy: -84.939265
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -13.696
flat angles P-C4'-P energy: -14.358
tors. eta vs tors. theta energy: -23.809
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -224.610933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.610933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.191074 (E_RNA)
where:
Base-Base interactions energy: -148.583
where: short stacking energy: -67.840
Base-Backbone interact. energy: -0.420
local terms energy: -81.188452
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -18.467
flat angles C4'-P-C4' energy: -14.713
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -17.628
Dist. restrs. and SS energy: 5.580 (S_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: 41
Temperature: 1.092857
Total energy: -197.429276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.429276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.451362 (E_RNA)
where:
Base-Base interactions energy: -119.500
where: short stacking energy: -49.798
Base-Backbone interact. energy: 0.647
local terms energy: -78.598697
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -18.723
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -13.928
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -178.922734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.922734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.991299 (E_RNA)
where:
Base-Base interactions energy: -117.734
where: short stacking energy: -51.036
Base-Backbone interact. energy: -0.071
local terms energy: -61.186137
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -12.453
flat angles C4'-P-C4' energy: -21.131
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -6.692
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -210.091441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.091441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.141059 (E_RNA)
where:
Base-Base interactions energy: -134.385
where: short stacking energy: -63.192
Base-Backbone interact. energy: -0.581
local terms energy: -75.175056
where:
bonds (distance) C4'-P energy: -14.731
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -16.717
flat angles P-C4'-P energy: -7.350
tors. eta vs tors. theta energy: -17.751
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: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -181.704846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.704846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.923891 (E_RNA)
where:
Base-Base interactions energy: -119.154
where: short stacking energy: -48.987
Base-Backbone interact. energy: -0.126
local terms energy: -62.643387
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -12.944
flat angles P-C4'-P energy: -8.022
tors. eta vs tors. theta energy: -12.417
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -109.802697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.802697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.485809 (E_RNA)
where:
Base-Base interactions energy: -70.099
where: short stacking energy: -33.014
Base-Backbone interact. energy: 3.355
local terms energy: -46.741010
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -10.422
flat angles P-C4'-P energy: -7.288
tors. eta vs tors. theta energy: 4.332
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -240.566487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.566487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.519144 (E_RNA)
where:
Base-Base interactions energy: -163.029
where: short stacking energy: -70.976
Base-Backbone interact. energy: -0.579
local terms energy: -83.910972
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -21.559
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -15.244
Dist. restrs. and SS energy: 6.953 (S_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: 0.964286
Total energy: -230.674546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.674546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.680092 (E_RNA)
where:
Base-Base interactions energy: -142.396
where: short stacking energy: -72.162
Base-Backbone interact. energy: 0.585
local terms energy: -88.869801
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -20.487
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: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -213.121216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.121216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.188702 (E_RNA)
where:
Base-Base interactions energy: -139.184
where: short stacking energy: -69.333
Base-Backbone interact. energy: -0.073
local terms energy: -73.931627
where:
bonds (distance) C4'-P energy: -12.300
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -13.125
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -14.740
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -210.364952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.364952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.119873 (E_RNA)
where:
Base-Base interactions energy: -142.700
where: short stacking energy: -65.650
Base-Backbone interact. energy: -0.481
local terms energy: -71.938363
where:
bonds (distance) C4'-P energy: -10.704
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -6.700
tors. eta vs tors. theta energy: -14.249
Dist. restrs. and SS energy: 4.755 (S_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: 42
Temperature: 1.157143
Total energy: -201.458609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.458609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.502590 (E_RNA)
where:
Base-Base interactions energy: -131.561
where: short stacking energy: -55.958
Base-Backbone interact. energy: -0.203
local terms energy: -69.738060
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -14.887
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -12.420
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: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -176.540375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.825253 (E_RNA)
where:
Base-Base interactions energy: -118.642
where: short stacking energy: -49.591
Base-Backbone interact. energy: 2.361
local terms energy: -60.544013
where:
bonds (distance) C4'-P energy: -13.667
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -12.405
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -8.745
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: 1
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -190.191332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.191332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.367488 (E_RNA)
where:
Base-Base interactions energy: -124.670
where: short stacking energy: -48.755
Base-Backbone interact. energy: -0.169
local terms energy: -65.527989
where:
bonds (distance) C4'-P energy: -12.429
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: -12.463
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -110.272478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.455814 (E_RNA)
where:
Base-Base interactions energy: -68.461
where: short stacking energy: -29.807
Base-Backbone interact. energy: -0.472
local terms energy: -49.523089
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -12.305
flat angles P-C4'-P energy: -9.004
tors. eta vs tors. theta energy: 4.890
Dist. restrs. and SS energy: 8.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -231.395398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.395398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.536254 (E_RNA)
where:
Base-Base interactions energy: -159.252
where: short stacking energy: -81.313
Base-Backbone interact. energy: -0.655
local terms energy: -79.629040
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -18.944
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -15.516
Dist. restrs. and SS energy: 8.141 (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: 8
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -229.677754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.701962 (E_RNA)
where:
Base-Base interactions energy: -156.072
where: short stacking energy: -77.665
Base-Backbone interact. energy: -0.086
local terms energy: -73.544327
where:
bonds (distance) C4'-P energy: -16.171
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -17.559
flat angles P-C4'-P energy: -4.633
tors. eta vs tors. theta energy: -18.014
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: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -222.847644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.847644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.895801 (E_RNA)
where:
Base-Base interactions energy: -138.899
where: short stacking energy: -69.481
Base-Backbone interact. energy: -0.094
local terms energy: -83.903116
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -18.925
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -217.268658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.474283 (E_RNA)
where:
Base-Base interactions energy: -146.105
where: short stacking energy: -67.662
Base-Backbone interact. energy: 0.096
local terms energy: -71.464988
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -15.056
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -207.311973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.311973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.665779 (E_RNA)
where:
Base-Base interactions energy: -134.320
where: short stacking energy: -52.976
Base-Backbone interact. energy: -0.306
local terms energy: -76.040156
where:
bonds (distance) C4'-P energy: -15.587
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 3.354 (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: 1
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -173.581951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.581951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.639893 (E_RNA)
where:
Base-Base interactions energy: -114.149
where: short stacking energy: -49.164
Base-Backbone interact. energy: -0.753
local terms energy: -58.738263
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -12.309
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -8.076
tors. eta vs tors. theta energy: -6.736
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -158.094992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.094992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.389252 (E_RNA)
where:
Base-Base interactions energy: -99.845
where: short stacking energy: -38.876
Base-Backbone interact. energy: -1.096
local terms energy: -57.448333
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -4.811
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -3.687
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: 7
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -105.394280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.394280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.710287 (E_RNA)
where:
Base-Base interactions energy: -51.361
where: short stacking energy: -24.424
Base-Backbone interact. energy: -1.229
local terms energy: -56.120750
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -15.984
flat angles P-C4'-P energy: -9.268
tors. eta vs tors. theta energy: 0.570
Dist. restrs. and SS energy: 3.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -226.903018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.903018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.073290 (E_RNA)
where:
Base-Base interactions energy: -160.293
where: short stacking energy: -67.544
Base-Backbone interact. energy: -0.869
local terms energy: -73.911411
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -17.556
flat angles P-C4'-P energy: -12.355
tors. eta vs tors. theta energy: -12.954
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -212.221512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.221512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.373254 (E_RNA)
where:
Base-Base interactions energy: -138.292
where: short stacking energy: -70.847
Base-Backbone interact. energy: -0.642
local terms energy: -73.439414
where:
bonds (distance) C4'-P energy: -8.050
bonds (distance) P-C4' energy: -13.360
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -18.588
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -218.455873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.455873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.476354 (E_RNA)
where:
Base-Base interactions energy: -135.492
where: short stacking energy: -60.184
Base-Backbone interact. energy: -0.043
local terms energy: -82.941310
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -14.398
flat angles P-C4'-P energy: -10.449
tors. eta vs tors. theta energy: -18.971
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -212.053154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.239280 (E_RNA)
where:
Base-Base interactions energy: -143.469
where: short stacking energy: -65.985
Base-Backbone interact. energy: -0.158
local terms energy: -68.612046
where:
bonds (distance) C4'-P energy: -11.293
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -16.814
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -17.905
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -214.050754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.050754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.730172 (E_RNA)
where:
Base-Base interactions energy: -143.238
where: short stacking energy: -63.897
Base-Backbone interact. energy: -0.875
local terms energy: -74.617311
where:
bonds (distance) C4'-P energy: -11.886
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -19.833
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -13.474
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -178.214873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.214873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.225600 (E_RNA)
where:
Base-Base interactions energy: -118.830
where: short stacking energy: -51.924
Base-Backbone interact. energy: -0.063
local terms energy: -59.333123
where:
bonds (distance) C4'-P energy: -9.428
bonds (distance) P-C4' energy: -18.137
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -6.472
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: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -157.433093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.433093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.669271 (E_RNA)
where:
Base-Base interactions energy: -105.916
where: short stacking energy: -44.350
Base-Backbone interact. energy: -0.545
local terms energy: -51.209029
where:
bonds (distance) C4'-P energy: -12.201
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -8.097
flat angles P-C4'-P energy: -7.643
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -108.258805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.258805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.902778 (E_RNA)
where:
Base-Base interactions energy: -64.864
where: short stacking energy: -17.182
Base-Backbone interact. energy: -0.091
local terms energy: -47.947614
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -17.278
flat angles C4'-P-C4' energy: -16.908
flat angles P-C4'-P energy: -3.199
tors. eta vs tors. theta energy: 5.982
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -232.215363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.215363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.631540 (E_RNA)
where:
Base-Base interactions energy: -158.071
where: short stacking energy: -76.196
Base-Backbone interact. energy: -0.275
local terms energy: -82.285950
where:
bonds (distance) C4'-P energy: -11.680
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -14.950
Dist. restrs. and SS energy: 8.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -218.255471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.255471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.291870 (E_RNA)
where:
Base-Base interactions energy: -140.628
where: short stacking energy: -72.069
Base-Backbone interact. energy: -0.121
local terms energy: -77.543115
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -16.585
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -16.035
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: 8
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -223.899837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.899837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.152334 (E_RNA)
where:
Base-Base interactions energy: -142.186
where: short stacking energy: -69.920
Base-Backbone interact. energy: -0.027
local terms energy: -81.939408
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -14.348
flat angles C4'-P-C4' energy: -19.009
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -20.942
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: 5
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -221.551930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.551930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.664687 (E_RNA)
where:
Base-Base interactions energy: -143.086
where: short stacking energy: -67.957
Base-Backbone interact. energy: -0.288
local terms energy: -84.289901
where:
bonds (distance) C4'-P energy: -16.034
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -17.525
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -18.972
Dist. restrs. and SS energy: 6.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -212.666516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.666516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.685468 (E_RNA)
where:
Base-Base interactions energy: -140.537
where: short stacking energy: -57.085
Base-Backbone interact. energy: -0.173
local terms energy: -71.976163
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -10.612
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -10.484
tors. eta vs tors. theta energy: -18.307
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: 3
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -159.816125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.816125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.100903 (E_RNA)
where:
Base-Base interactions energy: -99.361
where: short stacking energy: -38.482
Base-Backbone interact. energy: -0.462
local terms energy: -60.278675
where:
bonds (distance) C4'-P energy: -17.749
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -11.243
flat angles P-C4'-P energy: -3.640
tors. eta vs tors. theta energy: -6.925
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: 1
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -182.993273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.993273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.025300 (E_RNA)
where:
Base-Base interactions energy: -124.055
where: short stacking energy: -56.274
Base-Backbone interact. energy: -0.184
local terms energy: -58.785839
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -11.907
flat angles C4'-P-C4' energy: -14.172
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -10.310
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -129.469377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.834207 (E_RNA)
where:
Base-Base interactions energy: -85.037
where: short stacking energy: -31.353
Base-Backbone interact. energy: -0.386
local terms energy: -45.411401
where:
bonds (distance) C4'-P energy: -12.586
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -10.962
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: 3.023
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -222.096109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.096109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.160040 (E_RNA)
where:
Base-Base interactions energy: -157.682
where: short stacking energy: -72.996
Base-Backbone interact. energy: -0.567
local terms energy: -71.911831
where:
bonds (distance) C4'-P energy: -16.436
bonds (distance) P-C4' energy: -11.422
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -18.481
Dist. restrs. and SS energy: 8.064 (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: 4
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -219.203934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.203934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.498725 (E_RNA)
where:
Base-Base interactions energy: -134.945
where: short stacking energy: -73.141
Base-Backbone interact. energy: -0.117
local terms energy: -84.437126
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -18.693
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -18.282
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -223.952791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.952791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.189430 (E_RNA)
where:
Base-Base interactions energy: -149.595
where: short stacking energy: -73.455
Base-Backbone interact. energy: -0.322
local terms energy: -78.272141
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -13.881
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -20.599
Dist. restrs. and SS energy: 4.237 (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: 8
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -221.628530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.628530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.880325 (E_RNA)
where:
Base-Base interactions energy: -138.150
where: short stacking energy: -66.964
Base-Backbone interact. energy: -0.005
local terms energy: -83.724674
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -16.418
flat angles C4'-P-C4' energy: -16.025
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -24.115
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -204.752977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.752977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.814246 (E_RNA)
where:
Base-Base interactions energy: -135.598
where: short stacking energy: -62.306
Base-Backbone interact. energy: 0.166
local terms energy: -69.382325
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -12.757
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -13.672
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -170.858816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.858816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.983152 (E_RNA)
where:
Base-Base interactions energy: -114.069
where: short stacking energy: -50.186
Base-Backbone interact. energy: 0.686
local terms energy: -57.600058
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -16.229
flat angles P-C4'-P energy: 0.423
tors. eta vs tors. theta energy: -9.516
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -172.331995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.331995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.609729 (E_RNA)
where:
Base-Base interactions energy: -106.753
where: short stacking energy: -44.342
Base-Backbone interact. energy: -0.185
local terms energy: -65.671312
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -9.909
flat angles C4'-P-C4' energy: -18.291
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -10.121
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: 7
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -119.397188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.397188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.634386 (E_RNA)
where:
Base-Base interactions energy: -74.519
where: short stacking energy: -26.210
Base-Backbone interact. energy: -0.486
local terms energy: -47.629567
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: 4.180
Dist. restrs. and SS energy: 3.237 (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: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -218.523250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.523250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.845630 (E_RNA)
where:
Base-Base interactions energy: -151.898
where: short stacking energy: -66.282
Base-Backbone interact. energy: -0.441
local terms energy: -73.506442
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -12.388
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -227.863913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.863913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.911403 (E_RNA)
where:
Base-Base interactions energy: -144.876
where: short stacking energy: -75.867
Base-Backbone interact. energy: -0.036
local terms energy: -82.999991
where:
bonds (distance) C4'-P energy: -15.864
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -17.128
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -18.509
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: 3, replica: 5
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -218.782345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.782345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.316333 (E_RNA)
where:
Base-Base interactions energy: -139.873
where: short stacking energy: -68.929
Base-Backbone interact. energy: -0.165
local terms energy: -84.277980
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -15.930
flat angles C4'-P-C4' energy: -15.003
flat angles P-C4'-P energy: -12.463
tors. eta vs tors. theta energy: -22.016
Dist. restrs. and SS energy: 5.534 (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: 8
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -202.017405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.017405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.098635 (E_RNA)
where:
Base-Base interactions energy: -134.042
where: short stacking energy: -65.617
Base-Backbone interact. energy: -0.002
local terms energy: -68.055178
where:
bonds (distance) C4'-P energy: -12.015
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -12.622
flat angles P-C4'-P energy: -7.389
tors. eta vs tors. theta energy: -20.289
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: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -196.212145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.212145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.343226 (E_RNA)
where:
Base-Base interactions energy: -132.935
where: short stacking energy: -54.719
Base-Backbone interact. energy: 0.263
local terms energy: -63.671348
where:
bonds (distance) C4'-P energy: -14.713
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -14.369
flat angles P-C4'-P energy: -5.392
tors. eta vs tors. theta energy: -13.549
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -173.079503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.079503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.132223 (E_RNA)
where:
Base-Base interactions energy: -106.524
where: short stacking energy: -44.698
Base-Backbone interact. energy: -0.299
local terms energy: -66.309045
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -16.488
flat angles P-C4'-P energy: -5.912
tors. eta vs tors. theta energy: -5.094
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -173.008926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.008926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.343141 (E_RNA)
where:
Base-Base interactions energy: -112.085
where: short stacking energy: -55.040
Base-Backbone interact. energy: -0.203
local terms energy: -62.054988
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -13.031
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -10.160
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -142.202934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.202934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.896957 (E_RNA)
where:
Base-Base interactions energy: -79.648
where: short stacking energy: -36.521
Base-Backbone interact. energy: -0.408
local terms energy: -65.840709
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -16.789
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: 0.287
Dist. restrs. and SS energy: 3.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -228.575869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.575869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.635111 (E_RNA)
where:
Base-Base interactions energy: -141.545
where: short stacking energy: -72.687
Base-Backbone interact. energy: -0.087
local terms energy: -87.003433
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -21.133
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -17.669
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -223.993761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.993761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.323125 (E_RNA)
where:
Base-Base interactions energy: -148.903
where: short stacking energy: -63.418
Base-Backbone interact. energy: -1.450
local terms energy: -80.970144
where:
bonds (distance) C4'-P energy: -15.848
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -20.758
flat angles P-C4'-P energy: -11.699
tors. eta vs tors. theta energy: -16.692
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -218.618527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.618527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.854088 (E_RNA)
where:
Base-Base interactions energy: -146.561
where: short stacking energy: -66.761
Base-Backbone interact. energy: -0.195
local terms energy: -77.098597
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -12.074
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -18.522
Dist. restrs. and SS energy: 5.236 (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: 48
Temperature: 1.092857
Total energy: -202.298010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.390426 (E_RNA)
where:
Base-Base interactions energy: -126.513
where: short stacking energy: -51.582
Base-Backbone interact. energy: -0.150
local terms energy: -75.727706
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -18.903
flat angles P-C4'-P energy: -8.243
tors. eta vs tors. theta energy: -14.883
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: 6
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -197.764842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.814540 (E_RNA)
where:
Base-Base interactions energy: -135.195
where: short stacking energy: -61.270
Base-Backbone interact. energy: -0.236
local terms energy: -62.383476
where:
bonds (distance) C4'-P energy: -12.445
bonds (distance) P-C4' energy: -14.002
flat angles C4'-P-C4' energy: -12.935
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -12.685
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -189.822323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.822323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.988053 (E_RNA)
where:
Base-Base interactions energy: -124.295
where: short stacking energy: -52.611
Base-Backbone interact. energy: -0.869
local terms energy: -64.823967
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -11.716
flat angles P-C4'-P energy: -10.916
tors. eta vs tors. theta energy: -13.247
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: 7, replica: 7
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -121.102980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.102980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.156233 (E_RNA)
where:
Base-Base interactions energy: -72.220
where: short stacking energy: -33.577
Base-Backbone interact. energy: -0.833
local terms energy: -52.102510
where:
bonds (distance) C4'-P energy: -12.574
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -9.951
flat angles P-C4'-P energy: -10.159
tors. eta vs tors. theta energy: 0.310
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -174.261582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.261582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.321135 (E_RNA)
where:
Base-Base interactions energy: -116.649
where: short stacking energy: -44.031
Base-Backbone interact. energy: 0.112
local terms energy: -57.783629
where:
bonds (distance) C4'-P energy: -13.803
bonds (distance) P-C4' energy: -13.841
flat angles C4'-P-C4' energy: -12.986
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -8.397
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: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -251.054209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.054209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.057560 (E_RNA)
where:
Base-Base interactions energy: -155.164
where: short stacking energy: -76.654
Base-Backbone interact. energy: -0.001
local terms energy: -95.893317
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -25.233
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -232.474673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.474673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.507676 (E_RNA)
where:
Base-Base interactions energy: -157.169
where: short stacking energy: -70.735
Base-Backbone interact. energy: -1.049
local terms energy: -83.290159
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -15.687
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -22.021
Dist. restrs. and SS energy: 9.033 (S_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: 49
Temperature: 1.028571
Total energy: -223.899526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.899526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.521344 (E_RNA)
where:
Base-Base interactions energy: -145.015
where: short stacking energy: -72.094
Base-Backbone interact. energy: -0.425
local terms energy: -83.081190
where:
bonds (distance) C4'-P energy: -15.965
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -14.308
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -20.796
Dist. restrs. and SS energy: 4.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -203.646604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.646604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.791028 (E_RNA)
where:
Base-Base interactions energy: -127.830
where: short stacking energy: -55.958
Base-Backbone interact. energy: -0.356
local terms energy: -75.605162
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -15.384
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -11.315
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -195.755028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.755028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.869940 (E_RNA)
where:
Base-Base interactions energy: -121.108
where: short stacking energy: -52.513
Base-Backbone interact. energy: -0.297
local terms energy: -74.465749
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -15.461
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -11.917
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -173.228297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.228297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.454981 (E_RNA)
where:
Base-Base interactions energy: -105.067
where: short stacking energy: -48.268
Base-Backbone interact. energy: -0.377
local terms energy: -68.010779
where:
bonds (distance) C4'-P energy: -7.631
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -10.608
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -100.313862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.313862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.970403 (E_RNA)
where:
Base-Base interactions energy: -52.078
where: short stacking energy: -25.420
Base-Backbone interact. energy: -0.359
local terms energy: -53.534060
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -1.073
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -158.207903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.207903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.453027 (E_RNA)
where:
Base-Base interactions energy: -102.794
where: short stacking energy: -37.900
Base-Backbone interact. energy: -0.133
local terms energy: -55.526007
where:
bonds (distance) C4'-P energy: -10.197
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -14.262
flat angles P-C4'-P energy: -7.831
tors. eta vs tors. theta energy: -6.301
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -235.348300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.348300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.098584 (E_RNA)
where:
Base-Base interactions energy: -163.075
where: short stacking energy: -72.701
Base-Backbone interact. energy: 1.509
local terms energy: -82.532531
where:
bonds (distance) C4'-P energy: -17.595
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -16.172
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -18.247
Dist. restrs. and SS energy: 8.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -242.228460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.228460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.260751 (E_RNA)
where:
Base-Base interactions energy: -156.884
where: short stacking energy: -77.801
Base-Backbone interact. energy: -0.002
local terms energy: -85.374166
where:
bonds (distance) C4'-P energy: -13.290
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -23.331
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -224.274965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.274965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.687903 (E_RNA)
where:
Base-Base interactions energy: -149.926
where: short stacking energy: -68.969
Base-Backbone interact. energy: -1.062
local terms energy: -78.700090
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -14.051
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -14.774
Dist. restrs. and SS energy: 5.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -208.430720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.430720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.506782 (E_RNA)
where:
Base-Base interactions energy: -133.573
where: short stacking energy: -52.021
Base-Backbone interact. energy: -0.535
local terms energy: -74.398518
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -14.169
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -14.508
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -189.038824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.038824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.038824 (E_RNA)
where:
Base-Base interactions energy: -119.135
where: short stacking energy: -51.185
Base-Backbone interact. energy: -0.146
local terms energy: -69.758528
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -16.594
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -6.963
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: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -179.408071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.408071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.408071 (E_RNA)
where:
Base-Base interactions energy: -114.635
where: short stacking energy: -46.742
Base-Backbone interact. energy: -0.560
local terms energy: -64.213080
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -14.267
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -6.681
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: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -169.291878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.291878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.682991 (E_RNA)
where:
Base-Base interactions energy: -103.623
where: short stacking energy: -51.876
Base-Backbone interact. energy: -0.294
local terms energy: -65.766119
where:
bonds (distance) C4'-P energy: -14.818
bonds (distance) P-C4' energy: -18.235
flat angles C4'-P-C4' energy: -15.175
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -7.840
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: 7
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -104.136444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.136444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.949426 (E_RNA)
where:
Base-Base interactions energy: -59.864
where: short stacking energy: -23.839
Base-Backbone interact. energy: -0.547
local terms energy: -47.538748
where:
bonds (distance) C4'-P energy: -12.285
bonds (distance) P-C4' energy: -14.930
flat angles C4'-P-C4' energy: -11.464
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: 2.829
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -240.665403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.665403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.210428 (E_RNA)
where:
Base-Base interactions energy: -161.624
where: short stacking energy: -75.797
Base-Backbone interact. energy: -0.267
local terms energy: -88.319298
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -20.260
flat angles C4'-P-C4' energy: -18.305
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -20.433
Dist. restrs. and SS energy: 9.545 (S_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: 51
Temperature: 0.964286
Total energy: -228.241576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.241576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.694908 (E_RNA)
where:
Base-Base interactions energy: -155.571
where: short stacking energy: -74.359
Base-Backbone interact. energy: -0.075
local terms energy: -78.049259
where:
bonds (distance) C4'-P energy: -13.497
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -17.565
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -255.749269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.749269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.817051 (E_RNA)
where:
Base-Base interactions energy: -160.904
where: short stacking energy: -81.691
Base-Backbone interact. energy: -1.005
local terms energy: -93.908891
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -20.472
flat angles C4'-P-C4' energy: -16.998
flat angles P-C4'-P energy: -16.430
tors. eta vs tors. theta energy: -24.811
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: 51
Temperature: 1.092857
Total energy: -206.375018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.375018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.475822 (E_RNA)
where:
Base-Base interactions energy: -138.933
where: short stacking energy: -56.364
Base-Backbone interact. energy: -0.147
local terms energy: -67.396351
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -15.235
flat angles C4'-P-C4' energy: -13.421
flat angles P-C4'-P energy: -3.951
tors. eta vs tors. theta energy: -14.690
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: 8
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -203.530963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.530963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.530963 (E_RNA)
where:
Base-Base interactions energy: -130.404
where: short stacking energy: -61.776
Base-Backbone interact. energy: 2.059
local terms energy: -75.185825
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -18.184
flat angles P-C4'-P energy: -12.251
tors. eta vs tors. theta energy: -11.079
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: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -154.738508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.738508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.778472 (E_RNA)
where:
Base-Base interactions energy: -106.252
where: short stacking energy: -40.035
Base-Backbone interact. energy: -0.236
local terms energy: -48.290486
where:
bonds (distance) C4'-P energy: -5.358
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -4.482
tors. eta vs tors. theta energy: -4.317
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -157.921820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.921820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.993063 (E_RNA)
where:
Base-Base interactions energy: -105.744
where: short stacking energy: -40.468
Base-Backbone interact. energy: -0.764
local terms energy: -51.485045
where:
bonds (distance) C4'-P energy: -12.032
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -14.040
flat angles P-C4'-P energy: -6.897
tors. eta vs tors. theta energy: -1.891
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: 8, replica: 7
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -96.377918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.377918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.373807 (E_RNA)
where:
Base-Base interactions energy: -59.864
where: short stacking energy: -16.480
Base-Backbone interact. energy: -0.334
local terms energy: -39.176232
where:
bonds (distance) C4'-P energy: -11.307
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -12.866
flat angles P-C4'-P energy: -5.043
tors. eta vs tors. theta energy: 7.547
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -239.813442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.813442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.637640 (E_RNA)
where:
Base-Base interactions energy: -165.130
where: short stacking energy: -82.436
Base-Backbone interact. energy: -0.252
local terms energy: -83.255568
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -12.494
tors. eta vs tors. theta energy: -18.224
Dist. restrs. and SS energy: 8.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -214.964789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.964789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.532306 (E_RNA)
where:
Base-Base interactions energy: -146.953
where: short stacking energy: -67.356
Base-Backbone interact. energy: 0.056
local terms energy: -72.635762
where:
bonds (distance) C4'-P energy: -13.568
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -15.416
Dist. restrs. and SS energy: 4.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -234.255789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.255789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.364425 (E_RNA)
where:
Base-Base interactions energy: -149.527
where: short stacking energy: -83.431
Base-Backbone interact. energy: -0.002
local terms energy: -84.835066
where:
bonds (distance) C4'-P energy: -8.752
bonds (distance) P-C4' energy: -15.575
flat angles C4'-P-C4' energy: -19.356
flat angles P-C4'-P energy: -16.200
tors. eta vs tors. theta energy: -24.952
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -202.130607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.176940 (E_RNA)
where:
Base-Base interactions energy: -128.035
where: short stacking energy: -50.481
Base-Backbone interact. energy: -0.383
local terms energy: -73.758859
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -9.113
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -205.389538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.389538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.688673 (E_RNA)
where:
Base-Base interactions energy: -132.039
where: short stacking energy: -66.360
Base-Backbone interact. energy: -0.685
local terms energy: -72.964935
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -12.295
tors. eta vs tors. theta energy: -9.209
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: 3
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -162.267399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.575762 (E_RNA)
where:
Base-Base interactions energy: -105.924
where: short stacking energy: -42.610
Base-Backbone interact. energy: -0.299
local terms energy: -56.353041
where:
bonds (distance) C4'-P energy: -15.012
bonds (distance) P-C4' energy: -12.370
flat angles C4'-P-C4' energy: -12.052
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -4.793
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -161.324262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.324262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.447761 (E_RNA)
where:
Base-Base interactions energy: -96.980
where: short stacking energy: -41.045
Base-Backbone interact. energy: -1.373
local terms energy: -63.094763
where:
bonds (distance) C4'-P energy: -9.514
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -10.271
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: 52
Temperature: 1.350000
Total energy: -101.536105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.536105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.694477 (E_RNA)
where:
Base-Base interactions energy: -58.727
where: short stacking energy: -30.278
Base-Backbone interact. energy: -1.431
local terms energy: -48.536578
where:
bonds (distance) C4'-P energy: -12.085
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -13.772
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: 3.809
Dist. restrs. and SS energy: 7.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -243.917542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.917542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.345524 (E_RNA)
where:
Base-Base interactions energy: -168.815
where: short stacking energy: -78.458
Base-Backbone interact. energy: -0.425
local terms energy: -82.105223
where:
bonds (distance) C4'-P energy: -11.559
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -21.354
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -19.889
Dist. restrs. and SS energy: 7.428 (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: 53
Temperature: 0.964286
Total energy: -241.533551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.533551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.677657 (E_RNA)
where:
Base-Base interactions energy: -156.387
where: short stacking energy: -75.896
Base-Backbone interact. energy: 0.312
local terms energy: -85.602803
where:
bonds (distance) C4'-P energy: -15.442
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -22.015
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -204.385428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.385428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.940399 (E_RNA)
where:
Base-Base interactions energy: -132.403
where: short stacking energy: -53.201
Base-Backbone interact. energy: -0.213
local terms energy: -75.324318
where:
bonds (distance) C4'-P energy: -18.733
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -16.161
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -12.167
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -208.157113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.157113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.190747 (E_RNA)
where:
Base-Base interactions energy: -135.917
where: short stacking energy: -58.531
Base-Backbone interact. energy: -0.216
local terms energy: -72.058229
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -14.975
flat angles C4'-P-C4' energy: -15.796
flat angles P-C4'-P energy: -10.062
tors. eta vs tors. theta energy: -15.230
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: 6
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -194.611907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.611907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.769751 (E_RNA)
where:
Base-Base interactions energy: -130.956
where: short stacking energy: -55.191
Base-Backbone interact. energy: -0.750
local terms energy: -63.063560
where:
bonds (distance) C4'-P energy: -15.123
bonds (distance) P-C4' energy: -10.684
flat angles C4'-P-C4' energy: -16.029
flat angles P-C4'-P energy: -8.025
tors. eta vs tors. theta energy: -13.202
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -177.251514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.251514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.317420 (E_RNA)
where:
Base-Base interactions energy: -109.986
where: short stacking energy: -40.260
Base-Backbone interact. energy: -0.583
local terms energy: -66.748631
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -5.720
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -150.712340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.934813 (E_RNA)
where:
Base-Base interactions energy: -101.862
where: short stacking energy: -42.466
Base-Backbone interact. energy: -0.813
local terms energy: -48.259529
where:
bonds (distance) C4'-P energy: -11.295
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -5.311
flat angles P-C4'-P energy: -7.753
tors. eta vs tors. theta energy: -8.770
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: 8, replica: 7
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -92.373689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.668247 (E_RNA)
where:
Base-Base interactions energy: -51.015
where: short stacking energy: -21.216
Base-Backbone interact. energy: 0.404
local terms energy: -49.056567
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -14.027
flat angles C4'-P-C4' energy: -14.181
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: 5.624
Dist. restrs. and SS energy: 7.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -251.406718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.406718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.481596 (E_RNA)
where:
Base-Base interactions energy: -162.021
where: short stacking energy: -71.720
Base-Backbone interact. energy: 0.864
local terms energy: -90.325336
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -18.665
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -20.457
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: 54
Temperature: 0.964286
Total energy: -231.791157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.896626 (E_RNA)
where:
Base-Base interactions energy: -163.453
where: short stacking energy: -71.312
Base-Backbone interact. energy: -0.393
local terms energy: -76.049820
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -19.021
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -16.860
Dist. restrs. and SS energy: 8.105 (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: 54
Temperature: 1.028571
Total energy: -213.918072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.918072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.970351 (E_RNA)
where:
Base-Base interactions energy: -144.351
where: short stacking energy: -66.765
Base-Backbone interact. energy: -0.236
local terms energy: -69.382848
where:
bonds (distance) C4'-P energy: -6.531
bonds (distance) P-C4' energy: -17.608
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -15.920
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: 5
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -192.979879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.979879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.885359 (E_RNA)
where:
Base-Base interactions energy: -126.275
where: short stacking energy: -53.878
Base-Backbone interact. energy: -0.647
local terms energy: -70.962856
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -15.902
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 4.905 (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: 6
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -203.233866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.389186 (E_RNA)
where:
Base-Base interactions energy: -131.938
where: short stacking energy: -60.212
Base-Backbone interact. energy: -1.427
local terms energy: -70.023991
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -6.319
tors. eta vs tors. theta energy: -16.496
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: 54
Temperature: 1.221429
Total energy: -165.984525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.984525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.009661 (E_RNA)
where:
Base-Base interactions energy: -105.357
where: short stacking energy: -41.609
Base-Backbone interact. energy: -0.423
local terms energy: -60.229501
where:
bonds (distance) C4'-P energy: -10.289
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -16.225
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -4.201
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: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -174.747906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.754005 (E_RNA)
where:
Base-Base interactions energy: -114.150
where: short stacking energy: -46.848
Base-Backbone interact. energy: -0.307
local terms energy: -60.297447
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -13.204
flat angles C4'-P-C4' energy: -15.663
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: -4.776
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: 8, replica: 7
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -82.311566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.311566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.416530 (E_RNA)
where:
Base-Base interactions energy: -34.692
where: short stacking energy: -17.463
Base-Backbone interact. energy: -0.274
local terms energy: -54.450484
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -8.784
flat angles P-C4'-P energy: -10.714
tors. eta vs tors. theta energy: 2.075
Dist. restrs. and SS energy: 7.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -244.860382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.860382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.870815 (E_RNA)
where:
Base-Base interactions energy: -159.227
where: short stacking energy: -72.868
Base-Backbone interact. energy: -0.004
local terms energy: -85.639691
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -21.186
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -19.428
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: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -207.971295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.971295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.012225 (E_RNA)
where:
Base-Base interactions energy: -132.975
where: short stacking energy: -50.691
Base-Backbone interact. energy: -0.882
local terms energy: -74.154535
where:
bonds (distance) C4'-P energy: -17.455
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -14.741
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -7.755
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -234.826477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.826477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.459658 (E_RNA)
where:
Base-Base interactions energy: -162.455
where: short stacking energy: -72.090
Base-Backbone interact. energy: -0.069
local terms energy: -79.935998
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -15.665
flat angles C4'-P-C4' energy: -17.579
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -18.772
Dist. restrs. and SS energy: 7.633 (S_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: 55
Temperature: 1.092857
Total energy: -203.357322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.357322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.357322 (E_RNA)
where:
Base-Base interactions energy: -132.164
where: short stacking energy: -58.413
Base-Backbone interact. energy: -0.225
local terms energy: -70.968724
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -15.849
flat angles P-C4'-P energy: -6.023
tors. eta vs tors. theta energy: -16.141
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: 5, replica: 5
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -183.721205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.721205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.451007 (E_RNA)
where:
Base-Base interactions energy: -123.426
where: short stacking energy: -52.041
Base-Backbone interact. energy: -0.930
local terms energy: -65.094940
where:
bonds (distance) C4'-P energy: -11.428
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -15.320
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -11.967
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -168.968833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.968833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.149241 (E_RNA)
where:
Base-Base interactions energy: -106.514
where: short stacking energy: -44.687
Base-Backbone interact. energy: -0.508
local terms energy: -62.126792
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -11.218
tors. eta vs tors. theta energy: -1.442
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -165.944829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.944829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.028301 (E_RNA)
where:
Base-Base interactions energy: -107.342
where: short stacking energy: -42.298
Base-Backbone interact. energy: -2.508
local terms energy: -56.178583
where:
bonds (distance) C4'-P energy: -8.198
bonds (distance) P-C4' energy: -13.289
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -4.794
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: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -75.685937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.685937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.694465 (E_RNA)
where:
Base-Base interactions energy: -35.051
where: short stacking energy: -26.526
Base-Backbone interact. energy: 0.170
local terms energy: -45.813751
where:
bonds (distance) C4'-P energy: -14.284
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -10.630
flat angles P-C4'-P energy: -4.242
tors. eta vs tors. theta energy: 0.142
Dist. restrs. and SS energy: 5.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -251.268965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.323769 (E_RNA)
where:
Base-Base interactions energy: -168.251
where: short stacking energy: -84.693
Base-Backbone interact. energy: -0.018
local terms energy: -83.054628
where:
bonds (distance) C4'-P energy: -15.600
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -15.570
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -26.291
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -232.594620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.594620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.611821 (E_RNA)
where:
Base-Base interactions energy: -150.846
where: short stacking energy: -67.214
Base-Backbone interact. energy: -0.021
local terms energy: -81.743952
where:
bonds (distance) C4'-P energy: -19.311
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -19.899
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -14.973
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -221.115183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.115183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.286465 (E_RNA)
where:
Base-Base interactions energy: -144.488
where: short stacking energy: -63.479
Base-Backbone interact. energy: -0.105
local terms energy: -76.692861
where:
bonds (distance) C4'-P energy: -16.325
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -18.336
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -14.077
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -228.639390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.926029 (E_RNA)
where:
Base-Base interactions energy: -156.558
where: short stacking energy: -71.200
Base-Backbone interact. energy: 0.230
local terms energy: -78.598517
where:
bonds (distance) C4'-P energy: -16.498
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -16.066
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -16.276
Dist. restrs. and SS energy: 6.287 (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: 5
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -180.135543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.135543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.478363 (E_RNA)
where:
Base-Base interactions energy: -123.355
where: short stacking energy: -59.962
Base-Backbone interact. energy: -0.951
local terms energy: -60.172834
where:
bonds (distance) C4'-P energy: -5.392
bonds (distance) P-C4' energy: -13.700
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -11.421
Dist. restrs. and SS energy: 4.343 (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: 1
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -168.093020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.093020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.156273 (E_RNA)
where:
Base-Base interactions energy: -112.084
where: short stacking energy: -51.135
Base-Backbone interact. energy: -0.322
local terms energy: -55.749530
where:
bonds (distance) C4'-P energy: -10.831
bonds (distance) P-C4' energy: -15.895
flat angles C4'-P-C4' energy: -15.478
flat angles P-C4'-P energy: -8.886
tors. eta vs tors. theta energy: -4.660
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: 3
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -164.854248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.854248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.909965 (E_RNA)
where:
Base-Base interactions energy: -104.918
where: short stacking energy: -42.039
Base-Backbone interact. energy: 0.603
local terms energy: -60.594253
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -12.707
flat angles C4'-P-C4' energy: -14.550
flat angles P-C4'-P energy: -10.263
tors. eta vs tors. theta energy: -6.287
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -87.126099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.622197 (E_RNA)
where:
Base-Base interactions energy: -45.180
where: short stacking energy: -24.107
Base-Backbone interact. energy: -0.421
local terms energy: -48.020791
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -3.755
tors. eta vs tors. theta energy: 3.279
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -252.045812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.045812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.201857 (E_RNA)
where:
Base-Base interactions energy: -164.161
where: short stacking energy: -86.904
Base-Backbone interact. energy: -0.001
local terms energy: -88.040197
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -10.706
tors. eta vs tors. theta energy: -26.075
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -237.869851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.869851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.893879 (E_RNA)
where:
Base-Base interactions energy: -158.993
where: short stacking energy: -71.650
Base-Backbone interact. energy: -0.144
local terms energy: -78.756988
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -14.532
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: 3, replica: 6
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -208.787258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.787258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.896884 (E_RNA)
where:
Base-Base interactions energy: -138.819
where: short stacking energy: -58.135
Base-Backbone interact. energy: -0.132
local terms energy: -69.944936
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -13.602
flat angles C4'-P-C4' energy: -16.488
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -12.514
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: 4, replica: 2
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -237.261868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.261868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.769305 (E_RNA)
where:
Base-Base interactions energy: -165.227
where: short stacking energy: -68.849
Base-Backbone interact. energy: -0.401
local terms energy: -79.140961
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -16.031
flat angles P-C4'-P energy: -11.158
tors. eta vs tors. theta energy: -17.485
Dist. restrs. and SS energy: 7.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -194.673810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.673810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.468518 (E_RNA)
where:
Base-Base interactions energy: -132.517
where: short stacking energy: -56.265
Base-Backbone interact. energy: -0.176
local terms energy: -65.775542
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -14.979
flat angles C4'-P-C4' energy: -14.771
flat angles P-C4'-P energy: -3.589
tors. eta vs tors. theta energy: -16.070
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: 6, replica: 3
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -169.797596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.797596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.022280 (E_RNA)
where:
Base-Base interactions energy: -105.066
where: short stacking energy: -48.440
Base-Backbone interact. energy: -0.862
local terms energy: -64.094183
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -12.152
flat angles C4'-P-C4' energy: -17.856
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -6.431
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -161.039291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.223516 (E_RNA)
where:
Base-Base interactions energy: -100.669
where: short stacking energy: -43.085
Base-Backbone interact. energy: 0.833
local terms energy: -61.388085
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -11.850
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -4.664
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -70.698659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.698659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.954711 (E_RNA)
where:
Base-Base interactions energy: -34.128
where: short stacking energy: -24.973
Base-Backbone interact. energy: -1.135
local terms energy: -43.691720
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -9.187
flat angles P-C4'-P energy: -6.917
tors. eta vs tors. theta energy: 3.559
Dist. restrs. and SS energy: 8.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -248.165799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.165799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.165799 (E_RNA)
where:
Base-Base interactions energy: -163.045
where: short stacking energy: -78.021
Base-Backbone interact. energy: -1.240
local terms energy: -83.880917
where:
bonds (distance) C4'-P energy: -15.740
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -20.888
flat angles P-C4'-P energy: -7.916
tors. eta vs tors. theta energy: -21.733
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: 8
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -224.529140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.529140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.529140 (E_RNA)
where:
Base-Base interactions energy: -153.714
where: short stacking energy: -67.866
Base-Backbone interact. energy: 0.559
local terms energy: -71.373530
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -18.341
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -11.751
tors. eta vs tors. theta energy: -9.870
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: 3, replica: 2
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -234.431960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.431960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.589363 (E_RNA)
where:
Base-Base interactions energy: -167.565
where: short stacking energy: -79.055
Base-Backbone interact. energy: -1.044
local terms energy: -73.980296
where:
bonds (distance) C4'-P energy: -9.899
bonds (distance) P-C4' energy: -13.027
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -19.414
Dist. restrs. and SS energy: 8.157 (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: 6
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -215.955450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.955450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.996022 (E_RNA)
where:
Base-Base interactions energy: -143.209
where: short stacking energy: -66.471
Base-Backbone interact. energy: -0.180
local terms energy: -72.606891
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -16.314
flat angles C4'-P-C4' energy: -14.263
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -13.152
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: 58
Temperature: 1.157143
Total energy: -226.113786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.113786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.492858 (E_RNA)
where:
Base-Base interactions energy: -148.926
where: short stacking energy: -72.721
Base-Backbone interact. energy: -0.298
local terms energy: -82.269042
where:
bonds (distance) C4'-P energy: -15.886
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -19.434
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -18.792
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -176.269757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.269757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.310263 (E_RNA)
where:
Base-Base interactions energy: -107.088
where: short stacking energy: -42.426
Base-Backbone interact. energy: 0.200
local terms energy: -69.422280
where:
bonds (distance) C4'-P energy: -17.711
bonds (distance) P-C4' energy: -19.392
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -7.040
tors. eta vs tors. theta energy: -9.427
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -172.568449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.568449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.618470 (E_RNA)
where:
Base-Base interactions energy: -110.459
where: short stacking energy: -53.924
Base-Backbone interact. energy: -0.757
local terms energy: -61.401799
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -9.257
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -11.192
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -73.459790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.459790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.987710 (E_RNA)
where:
Base-Base interactions energy: -44.545
where: short stacking energy: -15.516
Base-Backbone interact. energy: -0.033
local terms energy: -40.409717
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -7.253
flat angles P-C4'-P energy: -6.591
tors. eta vs tors. theta energy: 4.000
Dist. restrs. and SS energy: 11.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -247.503815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.503815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.512004 (E_RNA)
where:
Base-Base interactions energy: -161.070
where: short stacking energy: -76.182
Base-Backbone interact. energy: -0.040
local terms energy: -86.402479
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -20.081
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -230.843596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.843596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.038459 (E_RNA)
where:
Base-Base interactions energy: -163.763
where: short stacking energy: -60.714
Base-Backbone interact. energy: -0.665
local terms energy: -72.611040
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -13.656
flat angles P-C4'-P energy: -12.932
tors. eta vs tors. theta energy: -14.933
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: 3, replica: 8
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -218.296330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.296330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.370167 (E_RNA)
where:
Base-Base interactions energy: -144.395
where: short stacking energy: -67.158
Base-Backbone interact. energy: -0.569
local terms energy: -73.406582
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -9.957
tors. eta vs tors. theta energy: -14.196
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -221.061373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.176012 (E_RNA)
where:
Base-Base interactions energy: -138.906
where: short stacking energy: -61.822
Base-Backbone interact. energy: -0.008
local terms energy: -82.262439
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -7.890
tors. eta vs tors. theta energy: -19.603
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: 5
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -195.899893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.857303 (E_RNA)
where:
Base-Base interactions energy: -127.953
where: short stacking energy: -60.523
Base-Backbone interact. energy: -0.160
local terms energy: -71.745117
where:
bonds (distance) C4'-P energy: -12.927
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -16.431
flat angles P-C4'-P energy: -7.684
tors. eta vs tors. theta energy: -17.357
Dist. restrs. and SS energy: 3.957 (S_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: 59
Temperature: 1.221429
Total energy: -172.558717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.558717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.592780 (E_RNA)
where:
Base-Base interactions energy: -110.730
where: short stacking energy: -46.830
Base-Backbone interact. energy: -0.223
local terms energy: -61.639854
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -10.365
flat angles P-C4'-P energy: -8.920
tors. eta vs tors. theta energy: -12.322
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: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -176.430189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.430189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.430189 (E_RNA)
where:
Base-Base interactions energy: -114.321
where: short stacking energy: -50.851
Base-Backbone interact. energy: -0.095
local terms energy: -62.013940
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -11.140
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -8.879
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: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -78.787255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.787255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.211738 (E_RNA)
where:
Base-Base interactions energy: -49.223
where: short stacking energy: -19.936
Base-Backbone interact. energy: -0.245
local terms energy: -36.743141
where:
bonds (distance) C4'-P energy: -7.015
bonds (distance) P-C4' energy: -12.690
flat angles C4'-P-C4' energy: -11.897
flat angles P-C4'-P energy: -11.875
tors. eta vs tors. theta energy: 6.734
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -244.744968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.744968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.759301 (E_RNA)
where:
Base-Base interactions energy: -168.561
where: short stacking energy: -72.279
Base-Backbone interact. energy: -0.388
local terms energy: -75.810471
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -14.525
flat angles C4'-P-C4' energy: -12.723
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -18.374
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -220.812920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.812920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.580909 (E_RNA)
where:
Base-Base interactions energy: -149.213
where: short stacking energy: -66.064
Base-Backbone interact. energy: -0.865
local terms energy: -77.503372
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -18.690
flat angles C4'-P-C4' energy: -16.566
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -14.967
Dist. restrs. and SS energy: 6.768 (S_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: 60
Temperature: 1.028571
Total energy: -223.091864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.091864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.625968 (E_RNA)
where:
Base-Base interactions energy: -150.979
where: short stacking energy: -65.967
Base-Backbone interact. energy: -0.492
local terms energy: -72.154845
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -15.081
flat angles P-C4'-P energy: -8.255
tors. eta vs tors. theta energy: -16.297
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -210.007223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.007223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.067510 (E_RNA)
where:
Base-Base interactions energy: -147.679
where: short stacking energy: -64.985
Base-Backbone interact. energy: -0.720
local terms energy: -61.668540
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -11.848
flat angles C4'-P-C4' energy: -17.119
flat angles P-C4'-P energy: -10.462
tors. eta vs tors. theta energy: -9.536
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: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -191.419471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.419471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.101149 (E_RNA)
where:
Base-Base interactions energy: -129.658
where: short stacking energy: -53.484
Base-Backbone interact. energy: 2.310
local terms energy: -67.752617
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -13.705
flat angles C4'-P-C4' energy: -16.206
flat angles P-C4'-P energy: -6.083
tors. eta vs tors. theta energy: -14.949
Dist. restrs. and SS energy: 3.682 (S_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: 60
Temperature: 1.221429
Total energy: -163.141772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.141772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.754833 (E_RNA)
where:
Base-Base interactions energy: -99.821
where: short stacking energy: -51.184
Base-Backbone interact. energy: -0.099
local terms energy: -63.834569
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -8.629
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: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -165.746342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.746342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.780364 (E_RNA)
where:
Base-Base interactions energy: -109.846
where: short stacking energy: -44.716
Base-Backbone interact. energy: 0.586
local terms energy: -56.520322
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -13.414
flat angles P-C4'-P energy: -5.174
tors. eta vs tors. theta energy: -5.395
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: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -113.870940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.870940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.584974 (E_RNA)
where:
Base-Base interactions energy: -67.982
where: short stacking energy: -42.164
Base-Backbone interact. energy: 1.817
local terms energy: -51.420535
where:
bonds (distance) C4'-P energy: -12.484
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -10.954
flat angles P-C4'-P energy: -4.375
tors. eta vs tors. theta energy: -5.209
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -250.099767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.099767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.150925 (E_RNA)
where:
Base-Base interactions energy: -173.961
where: short stacking energy: -84.202
Base-Backbone interact. energy: 0.167
local terms energy: -76.356225
where:
bonds (distance) C4'-P energy: -14.781
bonds (distance) P-C4' energy: -13.267
flat angles C4'-P-C4' energy: -14.614
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -21.286
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -240.372568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.372568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.838118 (E_RNA)
where:
Base-Base interactions energy: -162.160
where: short stacking energy: -68.573
Base-Backbone interact. energy: -0.365
local terms energy: -84.313346
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -22.067
flat angles P-C4'-P energy: -14.143
tors. eta vs tors. theta energy: -14.755
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -217.258710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.258710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.297806 (E_RNA)
where:
Base-Base interactions energy: -142.622
where: short stacking energy: -65.529
Base-Backbone interact. energy: -1.095
local terms energy: -73.580310
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -10.987
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -207.769210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.769210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.803906 (E_RNA)
where:
Base-Base interactions energy: -143.136
where: short stacking energy: -65.000
Base-Backbone interact. energy: -0.153
local terms energy: -64.515267
where:
bonds (distance) C4'-P energy: -11.744
bonds (distance) P-C4' energy: -12.295
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -7.305
tors. eta vs tors. theta energy: -14.989
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: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -213.829953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.829953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.339509 (E_RNA)
where:
Base-Base interactions energy: -137.751
where: short stacking energy: -61.137
Base-Backbone interact. energy: -0.189
local terms energy: -80.398885
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -19.809
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -14.723
Dist. restrs. and SS energy: 4.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -173.420557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.420557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.542895 (E_RNA)
where:
Base-Base interactions energy: -118.929
where: short stacking energy: -59.982
Base-Backbone interact. energy: 0.555
local terms energy: -56.168362
where:
bonds (distance) C4'-P energy: -11.622
bonds (distance) P-C4' energy: -5.972
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -9.672
tors. eta vs tors. theta energy: -14.376
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -166.935743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.166588 (E_RNA)
where:
Base-Base interactions energy: -103.077
where: short stacking energy: -44.911
Base-Backbone interact. energy: -0.185
local terms energy: -63.903920
where:
bonds (distance) C4'-P energy: -14.933
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -14.153
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -5.472
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: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -118.267930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.267930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.217326 (E_RNA)
where:
Base-Base interactions energy: -72.248
where: short stacking energy: -26.457
Base-Backbone interact. energy: -0.992
local terms energy: -45.977286
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -14.177
flat angles P-C4'-P energy: -8.137
tors. eta vs tors. theta energy: 2.561
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: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -242.543493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.543493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.235413 (E_RNA)
where:
Base-Base interactions energy: -160.679
where: short stacking energy: -75.501
Base-Backbone interact. energy: -0.809
local terms energy: -86.746978
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -19.452
flat angles C4'-P-C4' energy: -20.062
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -16.769
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -247.330072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.369604 (E_RNA)
where:
Base-Base interactions energy: -166.512
where: short stacking energy: -74.664
Base-Backbone interact. energy: -0.098
local terms energy: -80.759432
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -16.123
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -17.500
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -202.376089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.376089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.464196 (E_RNA)
where:
Base-Base interactions energy: -126.366
where: short stacking energy: -57.640
Base-Backbone interact. energy: -1.517
local terms energy: -74.581067
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -9.116
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -206.835287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.012218 (E_RNA)
where:
Base-Base interactions energy: -145.917
where: short stacking energy: -65.200
Base-Backbone interact. energy: -0.282
local terms energy: -60.813770
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -21.458
flat angles C4'-P-C4' energy: -13.468
flat angles P-C4'-P energy: -5.905
tors. eta vs tors. theta energy: -12.066
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: 5
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -204.839102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.839102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.601054 (E_RNA)
where:
Base-Base interactions energy: -133.712
where: short stacking energy: -59.036
Base-Backbone interact. energy: -0.190
local terms energy: -74.698775
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -13.123
flat angles P-C4'-P energy: -10.935
tors. eta vs tors. theta energy: -13.434
Dist. restrs. and SS energy: 3.762 (S_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: 62
Temperature: 1.221429
Total energy: -177.990869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.990869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.447711 (E_RNA)
where:
Base-Base interactions energy: -107.399
where: short stacking energy: -50.429
Base-Backbone interact. energy: -0.230
local terms energy: -73.819103
where:
bonds (distance) C4'-P energy: -16.432
bonds (distance) P-C4' energy: -12.827
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -14.593
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -167.514754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.514754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.595907 (E_RNA)
where:
Base-Base interactions energy: -106.495
where: short stacking energy: -50.136
Base-Backbone interact. energy: 0.549
local terms energy: -61.650401
where:
bonds (distance) C4'-P energy: -14.197
bonds (distance) P-C4' energy: -15.546
flat angles C4'-P-C4' energy: -15.774
flat angles P-C4'-P energy: -9.167
tors. eta vs tors. theta energy: -6.966
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: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -94.648205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.648205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.872754 (E_RNA)
where:
Base-Base interactions energy: -67.850
where: short stacking energy: -17.216
Base-Backbone interact. energy: -2.091
local terms energy: -24.931870
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -13.327
flat angles C4'-P-C4' energy: -1.817
flat angles P-C4'-P energy: -0.232
tors. eta vs tors. theta energy: 6.119
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: 1, replica: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -247.503058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.503058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.376560 (E_RNA)
where:
Base-Base interactions energy: -167.134
where: short stacking energy: -71.062
Base-Backbone interact. energy: -0.356
local terms energy: -86.886508
where:
bonds (distance) C4'-P energy: -16.707
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -19.590
flat angles P-C4'-P energy: -14.074
tors. eta vs tors. theta energy: -17.405
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -247.035038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.035038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.076634 (E_RNA)
where:
Base-Base interactions energy: -165.049
where: short stacking energy: -73.730
Base-Backbone interact. energy: 0.101
local terms energy: -82.128511
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -19.452
flat angles P-C4'-P energy: -13.439
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -225.994564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.994564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.035483 (E_RNA)
where:
Base-Base interactions energy: -155.679
where: short stacking energy: -73.432
Base-Backbone interact. energy: -0.018
local terms energy: -70.338048
where:
bonds (distance) C4'-P energy: -10.689
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -14.792
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: 63
Temperature: 1.092857
Total energy: -209.989554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.989554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.321210 (E_RNA)
where:
Base-Base interactions energy: -135.487
where: short stacking energy: -63.612
Base-Backbone interact. energy: -0.162
local terms energy: -74.672278
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -19.730
flat angles P-C4'-P energy: -8.509
tors. eta vs tors. theta energy: -8.368
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: 63
Temperature: 1.157143
Total energy: -190.777047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.777047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.386626 (E_RNA)
where:
Base-Base interactions energy: -129.451
where: short stacking energy: -56.871
Base-Backbone interact. energy: -0.391
local terms energy: -65.544713
where:
bonds (distance) C4'-P energy: -12.190
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -12.062
flat angles P-C4'-P energy: -10.525
tors. eta vs tors. theta energy: -10.424
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -185.853928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.853928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.378311 (E_RNA)
where:
Base-Base interactions energy: -119.994
where: short stacking energy: -48.200
Base-Backbone interact. energy: -0.409
local terms energy: -68.975215
where:
bonds (distance) C4'-P energy: -9.812
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -14.270
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -11.758
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -173.193961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.193961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.235001 (E_RNA)
where:
Base-Base interactions energy: -107.099
where: short stacking energy: -41.371
Base-Backbone interact. energy: -0.059
local terms energy: -66.077090
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -11.130
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -5.566
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: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -150.120150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.120150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.344396 (E_RNA)
where:
Base-Base interactions energy: -93.410
where: short stacking energy: -34.456
Base-Backbone interact. energy: -1.297
local terms energy: -55.637216
where:
bonds (distance) C4'-P energy: -11.642
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -17.734
flat angles P-C4'-P energy: -4.344
tors. eta vs tors. theta energy: -1.890
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -244.828735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.828735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.232934 (E_RNA)
where:
Base-Base interactions energy: -170.023
where: short stacking energy: -76.678
Base-Backbone interact. energy: -0.175
local terms energy: -83.035501
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -18.382
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -16.092
Dist. restrs. and SS energy: 8.404 (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: 4
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -235.639179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.639179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.687367 (E_RNA)
where:
Base-Base interactions energy: -162.541
where: short stacking energy: -70.444
Base-Backbone interact. energy: 1.378
local terms energy: -74.524740
where:
bonds (distance) C4'-P energy: -11.669
bonds (distance) P-C4' energy: -19.556
flat angles C4'-P-C4' energy: -14.481
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -16.382
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -228.165487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.165487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.192682 (E_RNA)
where:
Base-Base interactions energy: -144.870
where: short stacking energy: -68.507
Base-Backbone interact. energy: -0.877
local terms energy: -82.446260
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -17.759
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -18.012
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: 4, replica: 8
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -200.516983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.516983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.579196 (E_RNA)
where:
Base-Base interactions energy: -126.667
where: short stacking energy: -59.157
Base-Backbone interact. energy: -0.584
local terms energy: -73.327863
where:
bonds (distance) C4'-P energy: -11.447
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -13.070
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: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -193.849765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.216951 (E_RNA)
where:
Base-Base interactions energy: -131.580
where: short stacking energy: -57.200
Base-Backbone interact. energy: -0.477
local terms energy: -67.159201
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -16.993
flat angles P-C4'-P energy: -7.898
tors. eta vs tors. theta energy: -9.946
Dist. restrs. and SS energy: 5.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -175.426001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.891998 (E_RNA)
where:
Base-Base interactions energy: -111.716
where: short stacking energy: -46.042
Base-Backbone interact. energy: -0.330
local terms energy: -63.845981
where:
bonds (distance) C4'-P energy: -9.062
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -17.578
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -7.317
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -159.115180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.115180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.215351 (E_RNA)
where:
Base-Base interactions energy: -101.624
where: short stacking energy: -38.957
Base-Backbone interact. energy: -0.076
local terms energy: -57.514792
where:
bonds (distance) C4'-P energy: -10.938
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -13.413
flat angles P-C4'-P energy: -6.426
tors. eta vs tors. theta energy: -11.042
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: 8, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -151.340168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.340168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.498459 (E_RNA)
where:
Base-Base interactions energy: -94.159
where: short stacking energy: -39.685
Base-Backbone interact. energy: -0.326
local terms energy: -57.012841
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -10.795
flat angles C4'-P-C4' energy: -16.352
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -5.456
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -237.981576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.981576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.673639 (E_RNA)
where:
Base-Base interactions energy: -170.510
where: short stacking energy: -82.489
Base-Backbone interact. energy: -0.496
local terms energy: -74.667373
where:
bonds (distance) C4'-P energy: -15.529
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -16.872
flat angles P-C4'-P energy: -8.905
tors. eta vs tors. theta energy: -17.066
Dist. restrs. and SS energy: 7.692 (S_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: 65
Temperature: 0.964286
Total energy: -232.977499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.977499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.081382 (E_RNA)
where:
Base-Base interactions energy: -148.082
where: short stacking energy: -79.387
Base-Backbone interact. energy: -0.002
local terms energy: -84.997784
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -19.804
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -18.557
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: 4
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -241.119563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.119563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.215274 (E_RNA)
where:
Base-Base interactions energy: -161.515
where: short stacking energy: -69.678
Base-Backbone interact. energy: -0.047
local terms energy: -79.653347
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -14.076
flat angles C4'-P-C4' energy: -15.878
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -20.445
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: 65
Temperature: 1.092857
Total energy: -204.755431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.987577 (E_RNA)
where:
Base-Base interactions energy: -134.653
where: short stacking energy: -46.263
Base-Backbone interact. energy: 0.398
local terms energy: -70.732425
where:
bonds (distance) C4'-P energy: -12.466
bonds (distance) P-C4' energy: -13.610
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -11.958
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -207.457335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.457335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.847151 (E_RNA)
where:
Base-Base interactions energy: -138.013
where: short stacking energy: -56.338
Base-Backbone interact. energy: 0.667
local terms energy: -73.501377
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -12.919
flat angles C4'-P-C4' energy: -16.337
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -11.798
Dist. restrs. and SS energy: 3.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -161.541148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.541148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.695112 (E_RNA)
where:
Base-Base interactions energy: -95.455
where: short stacking energy: -38.889
Base-Backbone interact. energy: -0.089
local terms energy: -66.151462
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -16.442
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -2.459
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -198.089519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.089519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.401885 (E_RNA)
where:
Base-Base interactions energy: -135.289
where: short stacking energy: -57.478
Base-Backbone interact. energy: -0.299
local terms energy: -62.813464
where:
bonds (distance) C4'-P energy: -9.825
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -14.630
flat angles P-C4'-P energy: -4.075
tors. eta vs tors. theta energy: -17.622
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: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -158.118304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.118304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.245261 (E_RNA)
where:
Base-Base interactions energy: -97.801
where: short stacking energy: -36.746
Base-Backbone interact. energy: 0.124
local terms energy: -60.568205
where:
bonds (distance) C4'-P energy: -16.254
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -8.347
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -5.737
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: 1, replica: 6
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -239.017171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.132765 (E_RNA)
where:
Base-Base interactions energy: -148.017
where: short stacking energy: -76.199
Base-Backbone interact. energy: 0.149
local terms energy: -91.265021
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -20.061
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -18.971
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -243.772316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.772316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.495427 (E_RNA)
where:
Base-Base interactions energy: -169.089
where: short stacking energy: -76.603
Base-Backbone interact. energy: -1.172
local terms energy: -81.233951
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -21.336
flat angles P-C4'-P energy: -8.251
tors. eta vs tors. theta energy: -17.624
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: 3, replica: 4
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -234.768645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.976424 (E_RNA)
where:
Base-Base interactions energy: -160.517
where: short stacking energy: -68.715
Base-Backbone interact. energy: -0.089
local terms energy: -74.369857
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -12.822
flat angles C4'-P-C4' energy: -13.919
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -20.588
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: 8
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -193.024689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.024689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.029806 (E_RNA)
where:
Base-Base interactions energy: -129.311
where: short stacking energy: -51.788
Base-Backbone interact. energy: -0.238
local terms energy: -63.481070
where:
bonds (distance) C4'-P energy: -13.654
bonds (distance) P-C4' energy: -13.778
flat angles C4'-P-C4' energy: -14.420
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -12.688
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -211.738536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.738536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.815271 (E_RNA)
where:
Base-Base interactions energy: -142.382
where: short stacking energy: -63.131
Base-Backbone interact. energy: -0.438
local terms energy: -73.995680
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -12.302
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -15.997
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -159.386831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.386831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.459146 (E_RNA)
where:
Base-Base interactions energy: -104.455
where: short stacking energy: -41.189
Base-Backbone interact. energy: -0.379
local terms energy: -54.625190
where:
bonds (distance) C4'-P energy: -12.507
bonds (distance) P-C4' energy: -13.718
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -8.358
tors. eta vs tors. theta energy: -4.073
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -196.072697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.072697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.173681 (E_RNA)
where:
Base-Base interactions energy: -124.341
where: short stacking energy: -55.870
Base-Backbone interact. energy: -0.004
local terms energy: -71.827919
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -15.572
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -14.262
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: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -194.212426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.212426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.306711 (E_RNA)
where:
Base-Base interactions energy: -129.517
where: short stacking energy: -50.406
Base-Backbone interact. energy: -0.217
local terms energy: -64.572373
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -6.927
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -8.334
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: 1, replica: 6
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -238.391845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.391845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.507533 (E_RNA)
where:
Base-Base interactions energy: -153.588
where: short stacking energy: -81.856
Base-Backbone interact. energy: 1.039
local terms energy: -85.958859
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -11.517
flat angles C4'-P-C4' energy: -23.684
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -23.975
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -237.631075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.631075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.647137 (E_RNA)
where:
Base-Base interactions energy: -154.716
where: short stacking energy: -63.175
Base-Backbone interact. energy: 0.174
local terms energy: -83.105104
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -19.596
flat angles C4'-P-C4' energy: -16.983
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -17.394
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: 2
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -233.398627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.036279 (E_RNA)
where:
Base-Base interactions energy: -155.568
where: short stacking energy: -69.818
Base-Backbone interact. energy: -0.535
local terms energy: -84.932986
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -16.955
Dist. restrs. and SS energy: 7.638 (S_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: 67
Temperature: 1.092857
Total energy: -213.954126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.954126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.995537 (E_RNA)
where:
Base-Base interactions energy: -138.838
where: short stacking energy: -60.152
Base-Backbone interact. energy: -0.826
local terms energy: -80.331147
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -20.261
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -14.714
Dist. restrs. and SS energy: 6.041 (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: 8
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -197.114235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.163810 (E_RNA)
where:
Base-Base interactions energy: -130.699
where: short stacking energy: -57.730
Base-Backbone interact. energy: -0.122
local terms energy: -66.342858
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -3.927
tors. eta vs tors. theta energy: -9.770
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -186.953358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.953358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.968687 (E_RNA)
where:
Base-Base interactions energy: -122.237
where: short stacking energy: -49.991
Base-Backbone interact. energy: 0.288
local terms energy: -65.020248
where:
bonds (distance) C4'-P energy: -11.709
bonds (distance) P-C4' energy: -14.549
flat angles C4'-P-C4' energy: -15.050
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -9.891
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: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -159.280288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.280288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.507289 (E_RNA)
where:
Base-Base interactions energy: -95.995
where: short stacking energy: -39.823
Base-Backbone interact. energy: -0.315
local terms energy: -63.197920
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -18.522
flat angles C4'-P-C4' energy: -14.848
flat angles P-C4'-P energy: -3.872
tors. eta vs tors. theta energy: -7.586
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: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -201.337085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.337085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.404368 (E_RNA)
where:
Base-Base interactions energy: -137.375
where: short stacking energy: -61.552
Base-Backbone interact. energy: -0.584
local terms energy: -63.445794
where:
bonds (distance) C4'-P energy: -7.690
bonds (distance) P-C4' energy: -14.664
flat angles C4'-P-C4' energy: -18.523
flat angles P-C4'-P energy: -8.277
tors. eta vs tors. theta energy: -14.291
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: 1, replica: 4
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -253.286923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.352835 (E_RNA)
where:
Base-Base interactions energy: -165.164
where: short stacking energy: -75.146
Base-Backbone interact. energy: -0.001
local terms energy: -88.187349
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -18.671
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -23.008
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -230.678339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.788679 (E_RNA)
where:
Base-Base interactions energy: -144.752
where: short stacking energy: -77.058
Base-Backbone interact. energy: -0.247
local terms energy: -85.789748
where:
bonds (distance) C4'-P energy: -20.245
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -21.087
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -231.660880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.660880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.826897 (E_RNA)
where:
Base-Base interactions energy: -152.201
where: short stacking energy: -65.198
Base-Backbone interact. energy: -0.270
local terms energy: -87.355319
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -21.154
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -17.924
Dist. restrs. and SS energy: 8.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -210.403076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.403076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.491814 (E_RNA)
where:
Base-Base interactions energy: -137.662
where: short stacking energy: -71.593
Base-Backbone interact. energy: -0.065
local terms energy: -78.764992
where:
bonds (distance) C4'-P energy: -17.549
bonds (distance) P-C4' energy: -16.894
flat angles C4'-P-C4' energy: -16.198
flat angles P-C4'-P energy: -9.536
tors. eta vs tors. theta energy: -18.587
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -203.481604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.481604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.529850 (E_RNA)
where:
Base-Base interactions energy: -132.510
where: short stacking energy: -56.385
Base-Backbone interact. energy: -0.149
local terms energy: -70.871040
where:
bonds (distance) C4'-P energy: -13.743
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -10.802
tors. eta vs tors. theta energy: -12.373
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -179.846346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.846346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.033401 (E_RNA)
where:
Base-Base interactions energy: -115.509
where: short stacking energy: -55.910
Base-Backbone interact. energy: -0.700
local terms energy: -63.824091
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -7.017
flat angles C4'-P-C4' energy: -16.590
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -10.284
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: 3
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -190.181593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.358099 (E_RNA)
where:
Base-Base interactions energy: -124.236
where: short stacking energy: -50.033
Base-Backbone interact. energy: -0.328
local terms energy: -65.794595
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -13.664
flat angles C4'-P-C4' energy: -15.074
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -10.529
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: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -168.416661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.416661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.420278 (E_RNA)
where:
Base-Base interactions energy: -116.863
where: short stacking energy: -40.760
Base-Backbone interact. energy: -0.244
local terms energy: -51.313120
where:
bonds (distance) C4'-P energy: -12.400
bonds (distance) P-C4' energy: -13.036
flat angles C4'-P-C4' energy: -11.438
flat angles P-C4'-P energy: -9.193
tors. eta vs tors. theta energy: -5.246
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: 1, replica: 4
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -246.336654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.336654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.336654 (E_RNA)
where:
Base-Base interactions energy: -165.934
where: short stacking energy: -77.775
Base-Backbone interact. energy: -0.174
local terms energy: -80.228197
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -18.567
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: 69
Temperature: 0.964286
Total energy: -238.035780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.035780 (E_RNA)
where:
Base-Base interactions energy: -156.264
where: short stacking energy: -80.102
Base-Backbone interact. energy: -0.491
local terms energy: -81.280618
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -11.150
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -20.453
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: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -219.986987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.986987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.251879 (E_RNA)
where:
Base-Base interactions energy: -144.350
where: short stacking energy: -66.339
Base-Backbone interact. energy: -1.177
local terms energy: -81.725128
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -17.244
flat angles P-C4'-P energy: -10.691
tors. eta vs tors. theta energy: -13.869
Dist. restrs. and SS energy: 7.265 (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: 5
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -224.148614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.148614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.967009 (E_RNA)
where:
Base-Base interactions energy: -150.708
where: short stacking energy: -72.919
Base-Backbone interact. energy: -0.080
local terms energy: -79.179085
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -16.249
flat angles P-C4'-P energy: -12.940
tors. eta vs tors. theta energy: -19.338
Dist. restrs. and SS energy: 5.818 (S_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: 69
Temperature: 1.157143
Total energy: -174.453388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.453388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.611806 (E_RNA)
where:
Base-Base interactions energy: -111.689
where: short stacking energy: -52.019
Base-Backbone interact. energy: -0.040
local terms energy: -62.882865
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -12.674
flat angles C4'-P-C4' energy: -11.699
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -10.864
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -173.261452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.261452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.432120 (E_RNA)
where:
Base-Base interactions energy: -108.873
where: short stacking energy: -48.059
Base-Backbone interact. energy: -0.187
local terms energy: -64.372137
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -13.005
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -8.728
tors. eta vs tors. theta energy: -8.350
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -168.407052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.407052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.488068 (E_RNA)
where:
Base-Base interactions energy: -110.248
where: short stacking energy: -46.830
Base-Backbone interact. energy: 3.159
local terms energy: -61.399087
where:
bonds (distance) C4'-P energy: -15.753
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -11.769
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: -8.387
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: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -166.457858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.457858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.628720 (E_RNA)
where:
Base-Base interactions energy: -109.437
where: short stacking energy: -49.396
Base-Backbone interact. energy: -0.027
local terms energy: -57.165272
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -13.371
flat angles C4'-P-C4' energy: -13.094
flat angles P-C4'-P energy: -6.915
tors. eta vs tors. theta energy: -8.350
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: 1, replica: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -246.799961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.886487 (E_RNA)
where:
Base-Base interactions energy: -153.382
where: short stacking energy: -88.006
Base-Backbone interact. energy: -0.405
local terms energy: -93.099765
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -25.826
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -241.829464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.829464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.968154 (E_RNA)
where:
Base-Base interactions energy: -154.781
where: short stacking energy: -77.090
Base-Backbone interact. energy: -0.092
local terms energy: -87.095414
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -16.022
flat angles C4'-P-C4' energy: -17.659
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -21.001
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: 5
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -226.916203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.916203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.355592 (E_RNA)
where:
Base-Base interactions energy: -159.399
where: short stacking energy: -72.207
Base-Backbone interact. energy: -0.207
local terms energy: -71.749741
where:
bonds (distance) C4'-P energy: -13.585
bonds (distance) P-C4' energy: -15.273
flat angles C4'-P-C4' energy: -18.581
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -13.316
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: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -231.025233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.025233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.450068 (E_RNA)
where:
Base-Base interactions energy: -162.286
where: short stacking energy: -68.864
Base-Backbone interact. energy: -0.732
local terms energy: -75.431689
where:
bonds (distance) C4'-P energy: -11.914
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -14.853
Dist. restrs. and SS energy: 7.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -191.524320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.524320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.625062 (E_RNA)
where:
Base-Base interactions energy: -124.872
where: short stacking energy: -53.832
Base-Backbone interact. energy: -0.192
local terms energy: -66.560997
where:
bonds (distance) C4'-P energy: -12.442
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -20.364
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -8.418
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: 7
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -166.727986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.727986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.769888 (E_RNA)
where:
Base-Base interactions energy: -106.971
where: short stacking energy: -48.374
Base-Backbone interact. energy: -0.219
local terms energy: -59.580567
where:
bonds (distance) C4'-P energy: -17.464
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -8.486
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: 7, replica: 8
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -168.289954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.331539 (E_RNA)
where:
Base-Base interactions energy: -108.035
where: short stacking energy: -45.295
Base-Backbone interact. energy: -0.264
local terms energy: -60.032831
where:
bonds (distance) C4'-P energy: -12.718
bonds (distance) P-C4' energy: -19.820
flat angles C4'-P-C4' energy: -13.179
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -3.640
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: 8, replica: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -163.940535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.940535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.067274 (E_RNA)
where:
Base-Base interactions energy: -106.462
where: short stacking energy: -40.223
Base-Backbone interact. energy: -0.208
local terms energy: -57.397717
where:
bonds (distance) C4'-P energy: -13.835
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -16.442
flat angles P-C4'-P energy: -7.482
tors. eta vs tors. theta energy: -3.398
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: 1, replica: 6
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -235.399396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.399396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.431621 (E_RNA)
where:
Base-Base interactions energy: -149.059
where: short stacking energy: -74.816
Base-Backbone interact. energy: -0.002
local terms energy: -86.370291
where:
bonds (distance) C4'-P energy: -16.713
bonds (distance) P-C4' energy: -14.892
flat angles C4'-P-C4' energy: -19.919
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -24.223
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -243.665922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.665922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.887272 (E_RNA)
where:
Base-Base interactions energy: -158.227
where: short stacking energy: -81.101
Base-Backbone interact. energy: -0.964
local terms energy: -84.696929
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -20.550
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -18.924
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: 5
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -218.747669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.747669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.771445 (E_RNA)
where:
Base-Base interactions energy: -142.035
where: short stacking energy: -64.523
Base-Backbone interact. energy: -0.225
local terms energy: -81.511741
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -15.820
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -18.501
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -225.756311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.756311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.868611 (E_RNA)
where:
Base-Base interactions energy: -158.679
where: short stacking energy: -70.381
Base-Backbone interact. energy: -0.918
local terms energy: -74.272006
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -13.316
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -13.867
Dist. restrs. and SS energy: 8.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -189.201611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.201611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.269852 (E_RNA)
where:
Base-Base interactions energy: -125.058
where: short stacking energy: -56.241
Base-Backbone interact. energy: -0.018
local terms energy: -64.193658
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -11.881
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -8.730
tors. eta vs tors. theta energy: -13.009
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: 6, replica: 8
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -172.109892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.109892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.260786 (E_RNA)
where:
Base-Base interactions energy: -123.184
where: short stacking energy: -51.398
Base-Backbone interact. energy: 2.254
local terms energy: -51.330767
where:
bonds (distance) C4'-P energy: -7.088
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -13.977
flat angles P-C4'-P energy: -7.343
tors. eta vs tors. theta energy: -3.304
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -172.933379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.127062 (E_RNA)
where:
Base-Base interactions energy: -112.333
where: short stacking energy: -44.088
Base-Backbone interact. energy: -0.181
local terms energy: -60.612385
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -16.260
flat angles C4'-P-C4' energy: -8.739
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: -7.652
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: 1
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -180.421519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.421519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.482792 (E_RNA)
where:
Base-Base interactions energy: -125.880
where: short stacking energy: -59.018
Base-Backbone interact. energy: -0.098
local terms energy: -54.504997
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -11.708
flat angles C4'-P-C4' energy: -8.615
flat angles P-C4'-P energy: -5.941
tors. eta vs tors. theta energy: -12.441
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: 1, replica: 4
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -255.271335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.271335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.282444 (E_RNA)
where:
Base-Base interactions energy: -163.425
where: short stacking energy: -84.237
Base-Backbone interact. energy: -0.049
local terms energy: -91.808040
where:
bonds (distance) C4'-P energy: -15.686
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -21.712
flat angles P-C4'-P energy: -11.648
tors. eta vs tors. theta energy: -22.272
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: 6
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -234.659184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.659184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.712717 (E_RNA)
where:
Base-Base interactions energy: -147.983
where: short stacking energy: -76.873
Base-Backbone interact. energy: -0.724
local terms energy: -86.005927
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -231.981479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.981479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.202582 (E_RNA)
where:
Base-Base interactions energy: -168.414
where: short stacking energy: -75.614
Base-Backbone interact. energy: 0.734
local terms energy: -71.522248
where:
bonds (distance) C4'-P energy: -11.925
bonds (distance) P-C4' energy: -13.752
flat angles C4'-P-C4' energy: -19.347
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -17.270
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -220.010971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.010971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.387839 (E_RNA)
where:
Base-Base interactions energy: -148.877
where: short stacking energy: -71.516
Base-Backbone interact. energy: 0.543
local terms energy: -76.053991
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -13.867
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -17.232
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: 5, replica: 8
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -185.992711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.992711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.314249 (E_RNA)
where:
Base-Base interactions energy: -124.071
where: short stacking energy: -53.939
Base-Backbone interact. energy: -0.223
local terms energy: -62.020341
where:
bonds (distance) C4'-P energy: -10.753
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -9.728
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: 72
Temperature: 1.221429
Total energy: -201.543463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.543463 (E_RNA)
where:
Base-Base interactions energy: -132.982
where: short stacking energy: -54.196
Base-Backbone interact. energy: 0.341
local terms energy: -68.903007
where:
bonds (distance) C4'-P energy: -13.028
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -11.843
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: -18.297
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: 7, replica: 1
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -176.221680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.221680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.361008 (E_RNA)
where:
Base-Base interactions energy: -111.226
where: short stacking energy: -49.169
Base-Backbone interact. energy: -0.034
local terms energy: -65.101171
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -13.950
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -9.644
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: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -160.578130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.578130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.687360 (E_RNA)
where:
Base-Base interactions energy: -109.643
where: short stacking energy: -46.666
Base-Backbone interact. energy: -0.052
local terms energy: -50.992485
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -12.040
flat angles C4'-P-C4' energy: -13.576
flat angles P-C4'-P energy: -3.556
tors. eta vs tors. theta energy: -4.775
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: 1, replica: 4
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -252.757105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.757105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.762906 (E_RNA)
where:
Base-Base interactions energy: -165.771
where: short stacking energy: -85.372
Base-Backbone interact. energy: -0.573
local terms energy: -86.418847
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -15.840
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -22.030
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: 2, replica: 2
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -228.912327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.611441 (E_RNA)
where:
Base-Base interactions energy: -160.680
where: short stacking energy: -67.417
Base-Backbone interact. energy: -0.399
local terms energy: -75.532601
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -12.477
Dist. restrs. and SS energy: 7.699 (S_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: 73
Temperature: 1.028571
Total energy: -237.771327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.771327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.798189 (E_RNA)
where:
Base-Base interactions energy: -147.731
where: short stacking energy: -78.422
Base-Backbone interact. energy: -0.057
local terms energy: -90.010509
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -16.262
flat angles C4'-P-C4' energy: -21.188
flat angles P-C4'-P energy: -12.652
tors. eta vs tors. theta energy: -21.162
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: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -203.149964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.149964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.700987 (E_RNA)
where:
Base-Base interactions energy: -136.188
where: short stacking energy: -69.677
Base-Backbone interact. energy: -0.116
local terms energy: -71.397720
where:
bonds (distance) C4'-P energy: -14.071
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -18.760
flat angles P-C4'-P energy: -8.923
tors. eta vs tors. theta energy: -11.562
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -205.014551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.014551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.072576 (E_RNA)
where:
Base-Base interactions energy: -143.046
where: short stacking energy: -68.058
Base-Backbone interact. energy: -0.054
local terms energy: -61.972720
where:
bonds (distance) C4'-P energy: -8.099
bonds (distance) P-C4' energy: -13.088
flat angles C4'-P-C4' energy: -14.316
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -14.345
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -200.169789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.285088 (E_RNA)
where:
Base-Base interactions energy: -126.036
where: short stacking energy: -57.034
Base-Backbone interact. energy: -0.256
local terms energy: -73.992654
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -18.700
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -9.997
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: 1
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -188.061162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.061162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.152116 (E_RNA)
where:
Base-Base interactions energy: -125.116
where: short stacking energy: -48.943
Base-Backbone interact. energy: -0.383
local terms energy: -62.653355
where:
bonds (distance) C4'-P energy: -17.852
bonds (distance) P-C4' energy: -12.537
flat angles C4'-P-C4' energy: -13.774
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -10.120
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -163.251386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.251386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.350340 (E_RNA)
where:
Base-Base interactions energy: -100.004
where: short stacking energy: -42.014
Base-Backbone interact. energy: -0.193
local terms energy: -63.152609
where:
bonds (distance) C4'-P energy: -13.981
bonds (distance) P-C4' energy: -13.026
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -9.871
tors. eta vs tors. theta energy: -11.018
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: 1, replica: 4
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -245.750204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.750204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.768979 (E_RNA)
where:
Base-Base interactions energy: -163.796
where: short stacking energy: -84.412
Base-Backbone interact. energy: 0.082
local terms energy: -82.054289
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -21.606
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -22.475
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: 2, replica: 2
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -222.360590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.360590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.794374 (E_RNA)
where:
Base-Base interactions energy: -154.867
where: short stacking energy: -67.438
Base-Backbone interact. energy: -0.670
local terms energy: -74.257160
where:
bonds (distance) C4'-P energy: -15.314
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -17.888
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -10.659
Dist. restrs. and SS energy: 7.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -243.771669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.851879 (E_RNA)
where:
Base-Base interactions energy: -163.777
where: short stacking energy: -79.940
Base-Backbone interact. energy: -0.900
local terms energy: -79.175348
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -20.424
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: 5
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -200.232577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.461123 (E_RNA)
where:
Base-Base interactions energy: -135.532
where: short stacking energy: -54.491
Base-Backbone interact. energy: 0.325
local terms energy: -68.253937
where:
bonds (distance) C4'-P energy: -16.001
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -7.364
Dist. restrs. and SS energy: 3.229 (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: 74
Temperature: 1.157143
Total energy: -205.344879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.493079 (E_RNA)
where:
Base-Base interactions energy: -135.828
where: short stacking energy: -56.212
Base-Backbone interact. energy: -1.299
local terms energy: -68.365501
where:
bonds (distance) C4'-P energy: -13.190
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -17.512
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -8.865
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: 3
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -193.567251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.567251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.775338 (E_RNA)
where:
Base-Base interactions energy: -127.766
where: short stacking energy: -55.728
Base-Backbone interact. energy: -0.170
local terms energy: -65.839535
where:
bonds (distance) C4'-P energy: -11.752
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -13.560
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -11.760
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -160.338229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.338229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.400228 (E_RNA)
where:
Base-Base interactions energy: -102.711
where: short stacking energy: -48.223
Base-Backbone interact. energy: -0.198
local terms energy: -57.490909
where:
bonds (distance) C4'-P energy: -7.867
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -16.478
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -5.302
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: 8, replica: 1
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -171.175866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.543672 (E_RNA)
where:
Base-Base interactions energy: -113.249
where: short stacking energy: -51.387
Base-Backbone interact. energy: -0.006
local terms energy: -58.287850
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -12.348
flat angles C4'-P-C4' energy: -11.765
flat angles P-C4'-P energy: -8.935
tors. eta vs tors. theta energy: -11.946
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: 4
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -250.380345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.380345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.423588 (E_RNA)
where:
Base-Base interactions energy: -161.035
where: short stacking energy: -84.799
Base-Backbone interact. energy: -0.490
local terms energy: -88.898817
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -15.592
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -21.627
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: 6
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -236.047432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.047432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.047432 (E_RNA)
where:
Base-Base interactions energy: -155.835
where: short stacking energy: -69.396
Base-Backbone interact. energy: -0.515
local terms energy: -79.697186
where:
bonds (distance) C4'-P energy: -19.492
bonds (distance) P-C4' energy: -12.586
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -14.718
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: 3, replica: 2
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -210.691238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.691238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.053718 (E_RNA)
where:
Base-Base interactions energy: -149.436
where: short stacking energy: -62.717
Base-Backbone interact. energy: -0.516
local terms energy: -68.102350
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -13.943
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -9.554
Dist. restrs. and SS energy: 7.362 (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: 8
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -200.036871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.046319 (E_RNA)
where:
Base-Base interactions energy: -133.193
where: short stacking energy: -49.666
Base-Backbone interact. energy: 0.419
local terms energy: -67.272101
where:
bonds (distance) C4'-P energy: -14.649
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -16.425
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -8.321
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -211.909200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.909200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.722917 (E_RNA)
where:
Base-Base interactions energy: -141.040
where: short stacking energy: -68.045
Base-Backbone interact. energy: -0.209
local terms energy: -75.474399
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -19.606
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -14.464
Dist. restrs. and SS energy: 4.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -175.009935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.009935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.078122 (E_RNA)
where:
Base-Base interactions energy: -113.795
where: short stacking energy: -46.057
Base-Backbone interact. energy: -0.107
local terms energy: -61.176645
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -5.482
tors. eta vs tors. theta energy: -7.117
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: 7, replica: 7
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -168.463123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.463123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.708393 (E_RNA)
where:
Base-Base interactions energy: -106.897
where: short stacking energy: -56.698
Base-Backbone interact. energy: -0.103
local terms energy: -61.708291
where:
bonds (distance) C4'-P energy: -12.871
bonds (distance) P-C4' energy: -14.934
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -8.795
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -165.856046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.856046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.134003 (E_RNA)
where:
Base-Base interactions energy: -112.177
where: short stacking energy: -52.681
Base-Backbone interact. energy: 0.226
local terms energy: -54.183786
where:
bonds (distance) C4'-P energy: -15.873
bonds (distance) P-C4' energy: -12.910
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -6.750
tors. eta vs tors. theta energy: -5.095
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: 1, replica: 4
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -247.969805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.969805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.998336 (E_RNA)
where:
Base-Base interactions energy: -156.523
where: short stacking energy: -74.076
Base-Backbone interact. energy: 0.091
local terms energy: -91.566476
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -17.395
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -24.527
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: 6
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -249.231037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.231037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.309594 (E_RNA)
where:
Base-Base interactions energy: -165.537
where: short stacking energy: -74.561
Base-Backbone interact. energy: -0.056
local terms energy: -83.716863
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -19.827
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -16.927
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -210.608148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.608148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.744861 (E_RNA)
where:
Base-Base interactions energy: -149.543
where: short stacking energy: -64.414
Base-Backbone interact. energy: -0.016
local terms energy: -61.185787
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -12.954
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -7.161
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: 2
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -216.232888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.232888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.031627 (E_RNA)
where:
Base-Base interactions energy: -150.635
where: short stacking energy: -70.787
Base-Backbone interact. energy: -0.969
local terms energy: -71.428456
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -12.519
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -184.103084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.103084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.280768 (E_RNA)
where:
Base-Base interactions energy: -116.111
where: short stacking energy: -48.876
Base-Backbone interact. energy: -0.452
local terms energy: -67.717394
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -10.633
flat angles C4'-P-C4' energy: -18.923
flat angles P-C4'-P energy: -8.422
tors. eta vs tors. theta energy: -10.882
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: 5
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -193.662533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.662533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.768993 (E_RNA)
where:
Base-Base interactions energy: -140.320
where: short stacking energy: -61.110
Base-Backbone interact. energy: -0.212
local terms energy: -57.236910
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -8.247
flat angles C4'-P-C4' energy: -16.111
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -9.854
Dist. restrs. and SS energy: 4.106 (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: 76
Temperature: 1.285714
Total energy: -180.329008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.329008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.521508 (E_RNA)
where:
Base-Base interactions energy: -111.406
where: short stacking energy: -52.988
Base-Backbone interact. energy: -0.102
local terms energy: -69.013530
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -15.186
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -11.560
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: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -174.078849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.078849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.301531 (E_RNA)
where:
Base-Base interactions energy: -108.914
where: short stacking energy: -48.387
Base-Backbone interact. energy: -0.406
local terms energy: -64.981723
where:
bonds (distance) C4'-P energy: -16.324
bonds (distance) P-C4' energy: -12.185
flat angles C4'-P-C4' energy: -18.135
flat angles P-C4'-P energy: -13.820
tors. eta vs tors. theta energy: -4.518
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: 4
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -246.701835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.844645 (E_RNA)
where:
Base-Base interactions energy: -155.178
where: short stacking energy: -77.600
Base-Backbone interact. energy: -0.042
local terms energy: -91.623847
where:
bonds (distance) C4'-P energy: -18.804
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -14.913
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -24.468
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -219.293793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.293793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.329566 (E_RNA)
where:
Base-Base interactions energy: -145.221
where: short stacking energy: -58.982
Base-Backbone interact. energy: -0.652
local terms energy: -73.456239
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -14.693
flat angles P-C4'-P energy: -10.556
tors. eta vs tors. theta energy: -11.515
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: 6
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -223.480766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.504927 (E_RNA)
where:
Base-Base interactions energy: -150.186
where: short stacking energy: -70.560
Base-Backbone interact. energy: -0.615
local terms energy: -72.704051
where:
bonds (distance) C4'-P energy: -12.134
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -17.394
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: 4, replica: 2
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -226.236927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.236927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.896611 (E_RNA)
where:
Base-Base interactions energy: -157.600
where: short stacking energy: -68.122
Base-Backbone interact. energy: -0.372
local terms energy: -76.924319
where:
bonds (distance) C4'-P energy: -9.421
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -15.977
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 8.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -183.773653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.773653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.053646 (E_RNA)
where:
Base-Base interactions energy: -121.529
where: short stacking energy: -54.723
Base-Backbone interact. energy: -1.165
local terms energy: -61.360132
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -14.953
flat angles P-C4'-P energy: -6.012
tors. eta vs tors. theta energy: -10.837
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: 77
Temperature: 1.221429
Total energy: -185.137110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.137110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.892476 (E_RNA)
where:
Base-Base interactions energy: -128.781
where: short stacking energy: -56.620
Base-Backbone interact. energy: -0.127
local terms energy: -60.984212
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -10.613
flat angles C4'-P-C4' energy: -15.385
flat angles P-C4'-P energy: -6.588
tors. eta vs tors. theta energy: -14.727
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -190.894719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.894719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.894719 (E_RNA)
where:
Base-Base interactions energy: -117.180
where: short stacking energy: -50.325
Base-Backbone interact. energy: -0.734
local terms energy: -72.981048
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -8.822
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: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -167.867013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.867013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.347922 (E_RNA)
where:
Base-Base interactions energy: -100.661
where: short stacking energy: -41.443
Base-Backbone interact. energy: -0.445
local terms energy: -67.242251
where:
bonds (distance) C4'-P energy: -12.268
bonds (distance) P-C4' energy: -19.289
flat angles C4'-P-C4' energy: -21.754
flat angles P-C4'-P energy: -9.730
tors. eta vs tors. theta energy: -4.202
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -241.635175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.635175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.635175 (E_RNA)
where:
Base-Base interactions energy: -153.071
where: short stacking energy: -74.157
Base-Backbone interact. energy: -0.416
local terms energy: -88.147941
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -19.161
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: 8
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -222.453626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.453626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.469927 (E_RNA)
where:
Base-Base interactions energy: -151.366
where: short stacking energy: -60.412
Base-Backbone interact. energy: -0.886
local terms energy: -70.217803
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -9.234
tors. eta vs tors. theta energy: -9.669
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: 2
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -231.757061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.757061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.735374 (E_RNA)
where:
Base-Base interactions energy: -165.316
where: short stacking energy: -72.255
Base-Backbone interact. energy: -1.970
local terms energy: -72.449652
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -10.156
tors. eta vs tors. theta energy: -14.936
Dist. restrs. and SS energy: 7.978 (S_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: 1.092857
Total energy: -223.057287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.057287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.057287 (E_RNA)
where:
Base-Base interactions energy: -152.036
where: short stacking energy: -63.684
Base-Backbone interact. energy: 0.055
local terms energy: -71.076259
where:
bonds (distance) C4'-P energy: -17.587
bonds (distance) P-C4' energy: -12.876
flat angles C4'-P-C4' energy: -13.600
flat angles P-C4'-P energy: -12.549
tors. eta vs tors. theta energy: -14.464
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: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -202.407580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.505101 (E_RNA)
where:
Base-Base interactions energy: -137.225
where: short stacking energy: -65.312
Base-Backbone interact. energy: -0.229
local terms energy: -69.051049
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -11.260
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -15.516
Dist. restrs. and SS energy: 4.098 (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: 3
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -188.882991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.882991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.157112 (E_RNA)
where:
Base-Base interactions energy: -116.881
where: short stacking energy: -52.259
Base-Backbone interact. energy: -0.067
local terms energy: -72.209234
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -16.213
flat angles C4'-P-C4' energy: -11.723
flat angles P-C4'-P energy: -14.432
tors. eta vs tors. theta energy: -13.753
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: 7
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -155.824126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.824126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.855755 (E_RNA)
where:
Base-Base interactions energy: -102.445
where: short stacking energy: -40.403
Base-Backbone interact. energy: -0.898
local terms energy: -52.512561
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -14.811
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: -4.114
tors. eta vs tors. theta energy: -4.458
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -183.534493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.534493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.606609 (E_RNA)
where:
Base-Base interactions energy: -120.001
where: short stacking energy: -59.038
Base-Backbone interact. energy: -0.045
local terms energy: -63.560838
where:
bonds (distance) C4'-P energy: -15.281
bonds (distance) P-C4' energy: -10.300
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -7.645
tors. eta vs tors. theta energy: -13.924
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: 1, replica: 4
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -246.942574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.942574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.013984 (E_RNA)
where:
Base-Base interactions energy: -161.611
where: short stacking energy: -77.588
Base-Backbone interact. energy: -0.021
local terms energy: -85.381066
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -19.279
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -18.229
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: 2
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -232.150475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.150475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.234968 (E_RNA)
where:
Base-Base interactions energy: -162.901
where: short stacking energy: -69.052
Base-Backbone interact. energy: -0.422
local terms energy: -75.912365
where:
bonds (distance) C4'-P energy: -17.455
bonds (distance) P-C4' energy: -17.489
flat angles C4'-P-C4' energy: -16.219
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -16.104
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -215.720292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.720292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.720292 (E_RNA)
where:
Base-Base interactions energy: -146.867
where: short stacking energy: -63.061
Base-Backbone interact. energy: -0.583
local terms energy: -68.269586
where:
bonds (distance) C4'-P energy: -17.258
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -15.763
flat angles P-C4'-P energy: -8.353
tors. eta vs tors. theta energy: -9.383
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: 5
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -190.355163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.355163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.482909 (E_RNA)
where:
Base-Base interactions energy: -123.890
where: short stacking energy: -65.506
Base-Backbone interact. energy: -0.152
local terms energy: -70.440735
where:
bonds (distance) C4'-P energy: -17.665
bonds (distance) P-C4' energy: -17.676
flat angles C4'-P-C4' energy: -13.006
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -11.627
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -208.237738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.237738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.238605 (E_RNA)
where:
Base-Base interactions energy: -134.576
where: short stacking energy: -59.551
Base-Backbone interact. energy: -0.239
local terms energy: -73.423562
where:
bonds (distance) C4'-P energy: -14.089
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -16.465
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 0.001 (S_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: 79
Temperature: 1.221429
Total energy: -190.110365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.227184 (E_RNA)
where:
Base-Base interactions energy: -122.713
where: short stacking energy: -60.195
Base-Backbone interact. energy: 0.366
local terms energy: -67.880972
where:
bonds (distance) C4'-P energy: -13.489
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -7.966
flat angles P-C4'-P energy: -8.958
tors. eta vs tors. theta energy: -21.955
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: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -180.631416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.631416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.803215 (E_RNA)
where:
Base-Base interactions energy: -116.236
where: short stacking energy: -49.145
Base-Backbone interact. energy: -0.143
local terms energy: -64.424177
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -10.168
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -9.479
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: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -176.622166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.622166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.804692 (E_RNA)
where:
Base-Base interactions energy: -103.108
where: short stacking energy: -47.384
Base-Backbone interact. energy: -0.927
local terms energy: -72.770110
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -16.022
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -11.654
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: 1, replica: 4
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -250.464483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.464483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.537894 (E_RNA)
where:
Base-Base interactions energy: -161.426
where: short stacking energy: -86.486
Base-Backbone interact. energy: -0.727
local terms energy: -88.384233
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -16.576
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -21.834
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -236.288207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.270154 (E_RNA)
where:
Base-Base interactions energy: -167.030
where: short stacking energy: -81.091
Base-Backbone interact. energy: -0.393
local terms energy: -76.847340
where:
bonds (distance) C4'-P energy: -14.088
bonds (distance) P-C4' energy: -14.861
flat angles C4'-P-C4' energy: -18.211
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -17.772
Dist. restrs. and SS energy: 7.982 (S_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: 80
Temperature: 1.028571
Total energy: -209.830429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.830429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.830429 (E_RNA)
where:
Base-Base interactions energy: -143.465
where: short stacking energy: -58.599
Base-Backbone interact. energy: -0.257
local terms energy: -66.108564
where:
bonds (distance) C4'-P energy: -12.816
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -16.154
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -8.956
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: 5
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -182.093474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.000321 (E_RNA)
where:
Base-Base interactions energy: -117.069
where: short stacking energy: -56.920
Base-Backbone interact. energy: -0.116
local terms energy: -70.815991
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -11.944
tors. eta vs tors. theta energy: -11.941
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -213.891199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.891199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.989940 (E_RNA)
where:
Base-Base interactions energy: -143.121
where: short stacking energy: -60.407
Base-Backbone interact. energy: -0.153
local terms energy: -70.715972
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -12.684
flat angles C4'-P-C4' energy: -13.419
flat angles P-C4'-P energy: -9.831
tors. eta vs tors. theta energy: -17.431
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: 3
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -195.989960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.302780 (E_RNA)
where:
Base-Base interactions energy: -127.274
where: short stacking energy: -59.412
Base-Backbone interact. energy: -0.003
local terms energy: -69.025357
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -11.904
flat angles C4'-P-C4' energy: -12.437
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -19.115
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -164.596755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.596755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.629311 (E_RNA)
where:
Base-Base interactions energy: -108.229
where: short stacking energy: -46.370
Base-Backbone interact. energy: 0.329
local terms energy: -56.728676
where:
bonds (distance) C4'-P energy: -8.534
bonds (distance) P-C4' energy: -7.117
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: -10.632
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: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -166.143920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.143920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.204098 (E_RNA)
where:
Base-Base interactions energy: -107.115
where: short stacking energy: -39.811
Base-Backbone interact. energy: -0.415
local terms energy: -58.674114
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -11.947
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -9.531
tors. eta vs tors. theta energy: -6.668
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: 1, replica: 4
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -247.064933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.064933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.121479 (E_RNA)
where:
Base-Base interactions energy: -157.076
where: short stacking energy: -84.289
Base-Backbone interact. energy: -0.158
local terms energy: -89.888132
where:
bonds (distance) C4'-P energy: -12.147
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -26.427
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: 2
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -240.648431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.648431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.317584 (E_RNA)
where:
Base-Base interactions energy: -161.761
where: short stacking energy: -69.802
Base-Backbone interact. energy: -0.197
local terms energy: -85.360308
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -16.278
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -22.325
Dist. restrs. and SS energy: 6.669 (S_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: 1.028571
Total energy: -213.871051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.877042 (E_RNA)
where:
Base-Base interactions energy: -145.120
where: short stacking energy: -68.879
Base-Backbone interact. energy: -0.298
local terms energy: -68.458816
where:
bonds (distance) C4'-P energy: -11.886
bonds (distance) P-C4' energy: -13.142
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -240.946634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.946634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.050331 (E_RNA)
where:
Base-Base interactions energy: -156.920
where: short stacking energy: -76.338
Base-Backbone interact. energy: -0.006
local terms energy: -84.124020
where:
bonds (distance) C4'-P energy: -14.776
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -15.896
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -22.067
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -185.115087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.115087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.606322 (E_RNA)
where:
Base-Base interactions energy: -119.477
where: short stacking energy: -55.509
Base-Backbone interact. energy: -0.297
local terms energy: -69.832640
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -6.599
tors. eta vs tors. theta energy: -9.961
Dist. restrs. and SS energy: 4.491 (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: 1
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -180.548734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.548734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.646251 (E_RNA)
where:
Base-Base interactions energy: -112.791
where: short stacking energy: -55.541
Base-Backbone interact. energy: -0.296
local terms energy: -67.559456
where:
bonds (distance) C4'-P energy: -6.587
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -17.578
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -15.769
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -173.588122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.588122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.651303 (E_RNA)
where:
Base-Base interactions energy: -118.641
where: short stacking energy: -45.530
Base-Backbone interact. energy: -0.144
local terms energy: -54.866792
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -12.142
flat angles P-C4'-P energy: -2.089
tors. eta vs tors. theta energy: -10.261
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: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -173.132436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.132436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.138973 (E_RNA)
where:
Base-Base interactions energy: -119.379
where: short stacking energy: -43.268
Base-Backbone interact. energy: -0.011
local terms energy: -53.748815
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -10.928
flat angles C4'-P-C4' energy: -13.730
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -1.610
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -241.316926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.316926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.413272 (E_RNA)
where:
Base-Base interactions energy: -159.070
where: short stacking energy: -68.761
Base-Backbone interact. energy: -0.679
local terms energy: -88.663588
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -19.293
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -246.947144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.212142 (E_RNA)
where:
Base-Base interactions energy: -158.007
where: short stacking energy: -79.263
Base-Backbone interact. energy: -0.019
local terms energy: -89.186432
where:
bonds (distance) C4'-P energy: -13.101
bonds (distance) P-C4' energy: -19.926
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -11.861
tors. eta vs tors. theta energy: -24.602
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: 82
Temperature: 1.028571
Total energy: -249.026679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.026679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.162687 (E_RNA)
where:
Base-Base interactions energy: -156.146
where: short stacking energy: -75.293
Base-Backbone interact. energy: -0.154
local terms energy: -92.862186
where:
bonds (distance) C4'-P energy: -14.664
bonds (distance) P-C4' energy: -21.342
flat angles C4'-P-C4' energy: -18.423
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -23.219
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -217.799757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.799757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.996271 (E_RNA)
where:
Base-Base interactions energy: -147.028
where: short stacking energy: -60.663
Base-Backbone interact. energy: 0.403
local terms energy: -71.371109
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -15.550
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -13.113
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -187.615401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.615401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.685397 (E_RNA)
where:
Base-Base interactions energy: -109.876
where: short stacking energy: -53.895
Base-Backbone interact. energy: -0.132
local terms energy: -77.677671
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -18.277
flat angles C4'-P-C4' energy: -18.517
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -14.436
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: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -168.732361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.732361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.298759 (E_RNA)
where:
Base-Base interactions energy: -112.859
where: short stacking energy: -58.928
Base-Backbone interact. energy: -0.700
local terms energy: -61.740047
where:
bonds (distance) C4'-P energy: -9.017
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -9.213
flat angles P-C4'-P energy: -13.185
tors. eta vs tors. theta energy: -10.027
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -182.307157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.307157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.311738 (E_RNA)
where:
Base-Base interactions energy: -126.489
where: short stacking energy: -46.044
Base-Backbone interact. energy: -1.474
local terms energy: -54.348525
where:
bonds (distance) C4'-P energy: -9.944
bonds (distance) P-C4' energy: -15.165
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -4.394
tors. eta vs tors. theta energy: -9.222
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -180.724135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.724135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.775367 (E_RNA)
where:
Base-Base interactions energy: -126.086
where: short stacking energy: -47.286
Base-Backbone interact. energy: -0.066
local terms energy: -54.623517
where:
bonds (distance) C4'-P energy: -13.807
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -10.089
flat angles P-C4'-P energy: -4.018
tors. eta vs tors. theta energy: -7.503
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: 1, replica: 2
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -251.713651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.351789 (E_RNA)
where:
Base-Base interactions energy: -172.489
where: short stacking energy: -83.591
Base-Backbone interact. energy: 0.444
local terms energy: -87.307108
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -20.417
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -21.214
Dist. restrs. and SS energy: 7.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -259.049146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.094365 (E_RNA)
where:
Base-Base interactions energy: -164.686
where: short stacking energy: -86.479
Base-Backbone interact. energy: -0.421
local terms energy: -93.986833
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -18.004
flat angles C4'-P-C4' energy: -20.406
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -26.291
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: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -219.782915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.782915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.842983 (E_RNA)
where:
Base-Base interactions energy: -143.369
where: short stacking energy: -58.113
Base-Backbone interact. energy: -0.403
local terms energy: -76.071013
where:
bonds (distance) C4'-P energy: -18.396
bonds (distance) P-C4' energy: -15.004
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -15.344
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: 1
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -184.618805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.618805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.832283 (E_RNA)
where:
Base-Base interactions energy: -113.915
where: short stacking energy: -50.584
Base-Backbone interact. energy: 0.624
local terms energy: -71.540708
where:
bonds (distance) C4'-P energy: -12.838
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -14.058
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -202.090440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.090440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.269612 (E_RNA)
where:
Base-Base interactions energy: -136.771
where: short stacking energy: -59.943
Base-Backbone interact. energy: 0.564
local terms energy: -66.063486
where:
bonds (distance) C4'-P energy: -15.165
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -12.756
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -10.473
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -200.354852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.354852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.406137 (E_RNA)
where:
Base-Base interactions energy: -130.610
where: short stacking energy: -49.203
Base-Backbone interact. energy: -1.038
local terms energy: -68.758093
where:
bonds (distance) C4'-P energy: -15.467
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -17.906
flat angles P-C4'-P energy: -8.565
tors. eta vs tors. theta energy: -9.618
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: 7, replica: 5
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -152.648101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.621723 (E_RNA)
where:
Base-Base interactions energy: -101.676
where: short stacking energy: -45.837
Base-Backbone interact. energy: -1.065
local terms energy: -54.880678
where:
bonds (distance) C4'-P energy: -15.118
bonds (distance) P-C4' energy: -15.466
flat angles C4'-P-C4' energy: -16.443
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -2.217
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -156.820202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.820202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.059275 (E_RNA)
where:
Base-Base interactions energy: -97.843
where: short stacking energy: -43.760
Base-Backbone interact. energy: -0.520
local terms energy: -58.695952
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -11.838
flat angles C4'-P-C4' energy: -7.690
flat angles P-C4'-P energy: -13.087
tors. eta vs tors. theta energy: -8.394
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: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -246.513366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.196485 (E_RNA)
where:
Base-Base interactions energy: -166.947
where: short stacking energy: -81.531
Base-Backbone interact. energy: 0.584
local terms energy: -87.834265
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -20.693
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -20.779
Dist. restrs. and SS energy: 7.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -260.387227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.389952 (E_RNA)
where:
Base-Base interactions energy: -165.971
where: short stacking energy: -83.912
Base-Backbone interact. energy: -0.497
local terms energy: -93.922181
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -17.321
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -25.566
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -218.871842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.871842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.892910 (E_RNA)
where:
Base-Base interactions energy: -140.972
where: short stacking energy: -65.077
Base-Backbone interact. energy: -0.719
local terms energy: -77.201600
where:
bonds (distance) C4'-P energy: -15.147
bonds (distance) P-C4' energy: -12.332
flat angles C4'-P-C4' energy: -18.741
flat angles P-C4'-P energy: -13.855
tors. eta vs tors. theta energy: -17.127
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: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -190.206522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.206522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.241246 (E_RNA)
where:
Base-Base interactions energy: -123.578
where: short stacking energy: -54.162
Base-Backbone interact. energy: -1.217
local terms energy: -65.445656
where:
bonds (distance) C4'-P energy: -11.331
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -9.206
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: 5, replica: 7
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -203.367241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.367241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.395725 (E_RNA)
where:
Base-Base interactions energy: -128.603
where: short stacking energy: -55.641
Base-Backbone interact. energy: 1.965
local terms energy: -76.757809
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -20.539
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -12.228
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: 6, replica: 8
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -177.939471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.939471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.151735 (E_RNA)
where:
Base-Base interactions energy: -119.994
where: short stacking energy: -45.919
Base-Backbone interact. energy: -0.316
local terms energy: -57.842017
where:
bonds (distance) C4'-P energy: -10.512
bonds (distance) P-C4' energy: -13.281
flat angles C4'-P-C4' energy: -14.624
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -8.342
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -158.899069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.993714 (E_RNA)
where:
Base-Base interactions energy: -105.862
where: short stacking energy: -48.518
Base-Backbone interact. energy: -0.388
local terms energy: -57.743690
where:
bonds (distance) C4'-P energy: -18.004
bonds (distance) P-C4' energy: -15.380
flat angles C4'-P-C4' energy: -15.324
flat angles P-C4'-P energy: -8.108
tors. eta vs tors. theta energy: -0.927
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -171.697627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.697627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.762332 (E_RNA)
where:
Base-Base interactions energy: -114.684
where: short stacking energy: -48.193
Base-Backbone interact. energy: 1.963
local terms energy: -59.041252
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -9.570
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -10.253
tors. eta vs tors. theta energy: -4.499
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: 85
Temperature: 0.900000
Total energy: -241.407050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.407050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.830140 (E_RNA)
where:
Base-Base interactions energy: -166.175
where: short stacking energy: -74.466
Base-Backbone interact. energy: -0.349
local terms energy: -82.305529
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -14.540
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -18.502
Dist. restrs. and SS energy: 7.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -227.394672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.394672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.449620 (E_RNA)
where:
Base-Base interactions energy: -146.755
where: short stacking energy: -70.696
Base-Backbone interact. energy: -0.014
local terms energy: -80.680929
where:
bonds (distance) C4'-P energy: -12.785
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -16.357
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -19.395
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: 4
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -235.005501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.005501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.145327 (E_RNA)
where:
Base-Base interactions energy: -156.501
where: short stacking energy: -81.248
Base-Backbone interact. energy: -0.711
local terms energy: -77.933930
where:
bonds (distance) C4'-P energy: -18.663
bonds (distance) P-C4' energy: -12.718
flat angles C4'-P-C4' energy: -15.391
flat angles P-C4'-P energy: -8.373
tors. eta vs tors. theta energy: -22.788
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: 7
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -209.484253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.484253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.507444 (E_RNA)
where:
Base-Base interactions energy: -136.053
where: short stacking energy: -60.227
Base-Backbone interact. energy: 0.115
local terms energy: -73.569867
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -14.288
flat angles P-C4'-P energy: -8.476
tors. eta vs tors. theta energy: -14.975
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: 5, replica: 1
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -185.312493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.312493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.382861 (E_RNA)
where:
Base-Base interactions energy: -117.791
where: short stacking energy: -52.527
Base-Backbone interact. energy: -0.623
local terms energy: -66.968372
where:
bonds (distance) C4'-P energy: -15.624
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -18.380
flat angles P-C4'-P energy: -4.670
tors. eta vs tors. theta energy: -8.129
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: 6, replica: 5
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -159.984816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.984816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.378186 (E_RNA)
where:
Base-Base interactions energy: -109.305
where: short stacking energy: -36.334
Base-Backbone interact. energy: -0.382
local terms energy: -53.691172
where:
bonds (distance) C4'-P energy: -13.985
bonds (distance) P-C4' energy: -8.869
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -4.332
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -179.383546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.735804 (E_RNA)
where:
Base-Base interactions energy: -110.899
where: short stacking energy: -49.600
Base-Backbone interact. energy: -0.993
local terms energy: -67.843775
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -13.894
flat angles C4'-P-C4' energy: -12.249
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -11.771
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: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -170.951976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.951976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.037419 (E_RNA)
where:
Base-Base interactions energy: -110.223
where: short stacking energy: -50.369
Base-Backbone interact. energy: -0.103
local terms energy: -60.711047
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -14.723
flat angles P-C4'-P energy: -3.033
tors. eta vs tors. theta energy: -9.566
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: 1, replica: 6
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -229.481055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.481055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.481055 (E_RNA)
where:
Base-Base interactions energy: -148.102
where: short stacking energy: -78.220
Base-Backbone interact. energy: -1.076
local terms energy: -80.303434
where:
bonds (distance) C4'-P energy: -10.993
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -19.094
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -18.861
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: 2
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -239.172545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.172545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.349671 (E_RNA)
where:
Base-Base interactions energy: -160.502
where: short stacking energy: -69.006
Base-Backbone interact. energy: -0.183
local terms energy: -86.664316
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -20.596
flat angles P-C4'-P energy: -12.135
tors. eta vs tors. theta energy: -18.183
Dist. restrs. and SS energy: 8.177 (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: 4
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -257.328729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.426149 (E_RNA)
where:
Base-Base interactions energy: -163.667
where: short stacking energy: -82.414
Base-Backbone interact. energy: -0.524
local terms energy: -93.235476
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -16.387
tors. eta vs tors. theta energy: -26.413
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: 7
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -217.679911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.679911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.681979 (E_RNA)
where:
Base-Base interactions energy: -131.915
where: short stacking energy: -63.770
Base-Backbone interact. energy: -0.311
local terms energy: -85.456526
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -21.893
flat angles P-C4'-P energy: -9.915
tors. eta vs tors. theta energy: -19.970
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: 5
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -162.426530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.426530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.893522 (E_RNA)
where:
Base-Base interactions energy: -114.630
where: short stacking energy: -46.261
Base-Backbone interact. energy: -0.604
local terms energy: -51.659725
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -13.340
flat angles C4'-P-C4' energy: -11.058
flat angles P-C4'-P energy: -6.440
tors. eta vs tors. theta energy: -6.831
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -188.050266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.050266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.244330 (E_RNA)
where:
Base-Base interactions energy: -111.240
where: short stacking energy: -49.881
Base-Backbone interact. energy: -0.381
local terms energy: -76.623200
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -18.526
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -12.657
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -166.997842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.997842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.110536 (E_RNA)
where:
Base-Base interactions energy: -103.864
where: short stacking energy: -51.260
Base-Backbone interact. energy: -0.179
local terms energy: -63.068261
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -7.224
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: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -170.981720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.981720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.029233 (E_RNA)
where:
Base-Base interactions energy: -104.946
where: short stacking energy: -41.220
Base-Backbone interact. energy: -1.543
local terms energy: -64.539804
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -6.033
tors. eta vs tors. theta energy: -9.241
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: 1, replica: 6
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -225.513062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.513062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.513062 (E_RNA)
where:
Base-Base interactions energy: -145.112
where: short stacking energy: -66.494
Base-Backbone interact. energy: -0.104
local terms energy: -80.297113
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -13.312
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: 4
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -259.617158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.617158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.653529 (E_RNA)
where:
Base-Base interactions energy: -171.772
where: short stacking energy: -82.789
Base-Backbone interact. energy: 2.003
local terms energy: -89.885073
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -15.981
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -23.946
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: 2
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -225.515222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.120077 (E_RNA)
where:
Base-Base interactions energy: -153.894
where: short stacking energy: -72.807
Base-Backbone interact. energy: 1.117
local terms energy: -81.343481
where:
bonds (distance) C4'-P energy: -12.048
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -18.090
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -17.281
Dist. restrs. and SS energy: 8.605 (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: 7
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -218.633856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.633856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.633856 (E_RNA)
where:
Base-Base interactions energy: -147.209
where: short stacking energy: -66.841
Base-Backbone interact. energy: -0.281
local terms energy: -71.143716
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -14.623
flat angles C4'-P-C4' energy: -18.256
flat angles P-C4'-P energy: -4.240
tors. eta vs tors. theta energy: -16.888
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: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -163.679501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.679501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.780775 (E_RNA)
where:
Base-Base interactions energy: -111.981
where: short stacking energy: -48.397
Base-Backbone interact. energy: -0.093
local terms energy: -56.706886
where:
bonds (distance) C4'-P energy: -13.778
bonds (distance) P-C4' energy: -8.951
flat angles C4'-P-C4' energy: -13.397
flat angles P-C4'-P energy: -11.269
tors. eta vs tors. theta energy: -9.311
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: 6, replica: 3
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -190.432245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.432245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.442876 (E_RNA)
where:
Base-Base interactions energy: -129.979
where: short stacking energy: -63.384
Base-Backbone interact. energy: -0.271
local terms energy: -60.192642
where:
bonds (distance) C4'-P energy: -7.752
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -16.414
flat angles P-C4'-P energy: -4.907
tors. eta vs tors. theta energy: -15.702
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: 7, replica: 1
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -164.347804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.347804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.487934 (E_RNA)
where:
Base-Base interactions energy: -112.116
where: short stacking energy: -47.113
Base-Backbone interact. energy: -0.741
local terms energy: -51.630541
where:
bonds (distance) C4'-P energy: -12.753
bonds (distance) P-C4' energy: -11.542
flat angles C4'-P-C4' energy: -11.754
flat angles P-C4'-P energy: -8.409
tors. eta vs tors. theta energy: -7.173
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -167.581629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.581629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.882137 (E_RNA)
where:
Base-Base interactions energy: -109.407
where: short stacking energy: -48.417
Base-Backbone interact. energy: -0.742
local terms energy: -57.733306
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -9.648
flat angles P-C4'-P energy: -2.473
tors. eta vs tors. theta energy: -8.801
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -256.252609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.252609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.306720 (E_RNA)
where:
Base-Base interactions energy: -163.914
where: short stacking energy: -81.490
Base-Backbone interact. energy: -0.092
local terms energy: -92.301067
where:
bonds (distance) C4'-P energy: -14.481
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -20.534
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -22.690
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: 6
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -220.449454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.449454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.571537 (E_RNA)
where:
Base-Base interactions energy: -136.823
where: short stacking energy: -62.444
Base-Backbone interact. energy: -0.459
local terms energy: -83.289855
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: -16.644
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -238.827778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.827778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.016546 (E_RNA)
where:
Base-Base interactions energy: -158.899
where: short stacking energy: -77.813
Base-Backbone interact. energy: -0.002
local terms energy: -80.115176
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -14.213
flat angles C4'-P-C4' energy: -18.255
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -24.056
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -230.062626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.062626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.243040 (E_RNA)
where:
Base-Base interactions energy: -147.322
where: short stacking energy: -63.067
Base-Backbone interact. energy: 0.271
local terms energy: -91.192148
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -20.901
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -19.223
Dist. restrs. and SS energy: 8.180 (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: 5
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -178.608473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.608473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.328757 (E_RNA)
where:
Base-Base interactions energy: -123.682
where: short stacking energy: -53.479
Base-Backbone interact. energy: -0.079
local terms energy: -59.567709
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -18.058
flat angles P-C4'-P energy: -7.718
tors. eta vs tors. theta energy: -4.606
Dist. restrs. and SS energy: 4.720 (S_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: 88
Temperature: 1.221429
Total energy: -185.636463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.636463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.860974 (E_RNA)
where:
Base-Base interactions energy: -115.674
where: short stacking energy: -50.700
Base-Backbone interact. energy: -0.826
local terms energy: -69.360849
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -12.532
flat angles C4'-P-C4' energy: -12.608
flat angles P-C4'-P energy: -7.937
tors. eta vs tors. theta energy: -20.386
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -166.541429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.564625 (E_RNA)
where:
Base-Base interactions energy: -108.659
where: short stacking energy: -46.460
Base-Backbone interact. energy: -0.255
local terms energy: -57.650776
where:
bonds (distance) C4'-P energy: -11.577
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -15.169
flat angles P-C4'-P energy: -5.515
tors. eta vs tors. theta energy: -9.528
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: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -173.184415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.184415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.253899 (E_RNA)
where:
Base-Base interactions energy: -111.336
where: short stacking energy: -43.681
Base-Backbone interact. energy: -0.590
local terms energy: -61.327598
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -15.920
flat angles P-C4'-P energy: -2.277
tors. eta vs tors. theta energy: -10.168
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: 1, replica: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -264.913252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.913252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.023642 (E_RNA)
where:
Base-Base interactions energy: -171.541
where: short stacking energy: -85.759
Base-Backbone interact. energy: -0.509
local terms energy: -92.974496
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -19.010
flat angles C4'-P-C4' energy: -20.801
flat angles P-C4'-P energy: -10.500
tors. eta vs tors. theta energy: -21.934
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: 7
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -237.269801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.269801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.397235 (E_RNA)
where:
Base-Base interactions energy: -148.074
where: short stacking energy: -72.353
Base-Backbone interact. energy: -0.004
local terms energy: -89.319888
where:
bonds (distance) C4'-P energy: -17.152
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -19.473
flat angles P-C4'-P energy: -10.075
tors. eta vs tors. theta energy: -22.280
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -212.794279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.862335 (E_RNA)
where:
Base-Base interactions energy: -139.905
where: short stacking energy: -65.735
Base-Backbone interact. energy: -0.032
local terms energy: -72.925509
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -14.400
flat angles P-C4'-P energy: -7.465
tors. eta vs tors. theta energy: -18.583
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -228.856305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.856305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.381838 (E_RNA)
where:
Base-Base interactions energy: -155.122
where: short stacking energy: -68.125
Base-Backbone interact. energy: 0.215
local terms energy: -81.474978
where:
bonds (distance) C4'-P energy: -11.224
bonds (distance) P-C4' energy: -18.007
flat angles C4'-P-C4' energy: -18.388
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -18.655
Dist. restrs. and SS energy: 7.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -175.177042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.177042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.052619 (E_RNA)
where:
Base-Base interactions energy: -108.698
where: short stacking energy: -54.092
Base-Backbone interact. energy: -0.638
local terms energy: -69.716414
where:
bonds (distance) C4'-P energy: -16.096
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -6.327
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -172.542210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.542210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.702403 (E_RNA)
where:
Base-Base interactions energy: -115.522
where: short stacking energy: -45.764
Base-Backbone interact. energy: -0.038
local terms energy: -57.143242
where:
bonds (distance) C4'-P energy: -11.987
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -7.316
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -5.802
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: 7, replica: 3
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -187.318360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.547524 (E_RNA)
where:
Base-Base interactions energy: -123.340
where: short stacking energy: -55.802
Base-Backbone interact. energy: 0.842
local terms energy: -65.049429
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -12.789
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -14.772
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -176.747731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.747731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.871013 (E_RNA)
where:
Base-Base interactions energy: -121.360
where: short stacking energy: -50.140
Base-Backbone interact. energy: -0.604
local terms energy: -54.907846
where:
bonds (distance) C4'-P energy: -12.186
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -16.081
flat angles P-C4'-P energy: -8.966
tors. eta vs tors. theta energy: -1.353
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -259.199900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.199900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.287360 (E_RNA)
where:
Base-Base interactions energy: -161.171
where: short stacking energy: -81.780
Base-Backbone interact. energy: -0.000
local terms energy: -98.115511
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -20.901
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -27.229
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -259.331624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.331624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.331624 (E_RNA)
where:
Base-Base interactions energy: -169.800
where: short stacking energy: -85.279
Base-Backbone interact. energy: -0.097
local terms energy: -89.434522
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -25.350
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: 3, replica: 2
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -228.970726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.970726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.199602 (E_RNA)
where:
Base-Base interactions energy: -153.611
where: short stacking energy: -63.863
Base-Backbone interact. energy: -1.431
local terms energy: -80.158402
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -14.635
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -16.201
Dist. restrs. and SS energy: 6.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -208.246396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.246396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.387396 (E_RNA)
where:
Base-Base interactions energy: -137.466
where: short stacking energy: -63.660
Base-Backbone interact. energy: -0.029
local terms energy: -70.892451
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -12.917
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -15.646
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: 8
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -194.695516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.695516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.833099 (E_RNA)
where:
Base-Base interactions energy: -126.636
where: short stacking energy: -62.136
Base-Backbone interact. energy: -0.253
local terms energy: -67.943593
where:
bonds (distance) C4'-P energy: -9.649
bonds (distance) P-C4' energy: -13.686
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -10.709
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -146.559634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.559634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.741099 (E_RNA)
where:
Base-Base interactions energy: -86.447
where: short stacking energy: -40.189
Base-Backbone interact. energy: -0.263
local terms energy: -63.031442
where:
bonds (distance) C4'-P energy: -11.946
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -12.414
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -8.055
Dist. restrs. and SS energy: 3.181 (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: 3
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -172.910890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.910890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.264886 (E_RNA)
where:
Base-Base interactions energy: -114.474
where: short stacking energy: -53.682
Base-Backbone interact. energy: -0.525
local terms energy: -58.264969
where:
bonds (distance) C4'-P energy: -12.714
bonds (distance) P-C4' energy: -11.341
flat angles C4'-P-C4' energy: -15.478
flat angles P-C4'-P energy: -8.469
tors. eta vs tors. theta energy: -10.262
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -158.014869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.014869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.414978 (E_RNA)
where:
Base-Base interactions energy: -106.060
where: short stacking energy: -42.113
Base-Backbone interact. energy: -0.899
local terms energy: -51.456082
where:
bonds (distance) C4'-P energy: -5.751
bonds (distance) P-C4' energy: -9.536
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -14.220
tors. eta vs tors. theta energy: -6.547
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -256.091820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.091820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.573900 (E_RNA)
where:
Base-Base interactions energy: -164.705
where: short stacking energy: -87.486
Base-Backbone interact. energy: -0.003
local terms energy: -91.866026
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -19.544
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -25.164
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -236.181962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.181962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.809839 (E_RNA)
where:
Base-Base interactions energy: -159.402
where: short stacking energy: -70.179
Base-Backbone interact. energy: -0.330
local terms energy: -84.077723
where:
bonds (distance) C4'-P energy: -17.863
bonds (distance) P-C4' energy: -17.111
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -20.075
Dist. restrs. and SS energy: 7.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -234.961682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.961682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.111196 (E_RNA)
where:
Base-Base interactions energy: -148.419
where: short stacking energy: -70.214
Base-Backbone interact. energy: -0.249
local terms energy: -86.442964
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -15.182
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -20.737
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: 6
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -202.551842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.551842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.551942 (E_RNA)
where:
Base-Base interactions energy: -129.347
where: short stacking energy: -57.784
Base-Backbone interact. energy: -0.029
local terms energy: -73.175585
where:
bonds (distance) C4'-P energy: -17.641
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -9.251
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: 5, replica: 8
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -190.363133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.363133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.843510 (E_RNA)
where:
Base-Base interactions energy: -118.034
where: short stacking energy: -59.744
Base-Backbone interact. energy: -0.173
local terms energy: -72.636883
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -15.551
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -10.090
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -206.596975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.596975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.901308 (E_RNA)
where:
Base-Base interactions energy: -139.685
where: short stacking energy: -66.637
Base-Backbone interact. energy: -0.681
local terms energy: -66.535209
where:
bonds (distance) C4'-P energy: -12.421
bonds (distance) P-C4' energy: -16.317
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -17.476
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: 5
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -128.434498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.434498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.090909 (E_RNA)
where:
Base-Base interactions energy: -72.811
where: short stacking energy: -32.279
Base-Backbone interact. energy: -0.247
local terms energy: -57.032338
where:
bonds (distance) C4'-P energy: -18.173
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -13.207
flat angles P-C4'-P energy: -7.537
tors. eta vs tors. theta energy: -2.150
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -176.736263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.736263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.976492 (E_RNA)
where:
Base-Base interactions energy: -108.321
where: short stacking energy: -49.552
Base-Backbone interact. energy: -0.621
local terms energy: -68.035264
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -6.712
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: 1, replica: 4
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -257.105817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.105817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.207706 (E_RNA)
where:
Base-Base interactions energy: -168.758
where: short stacking energy: -94.014
Base-Backbone interact. energy: -0.054
local terms energy: -88.395496
where:
bonds (distance) C4'-P energy: -11.870
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -18.055
flat angles P-C4'-P energy: -14.603
tors. eta vs tors. theta energy: -27.130
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -229.762786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.762786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.057885 (E_RNA)
where:
Base-Base interactions energy: -153.632
where: short stacking energy: -70.012
Base-Backbone interact. energy: -0.917
local terms energy: -81.508993
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -16.127
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -16.296
Dist. restrs. and SS energy: 6.295 (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: 6
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -214.392010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.392010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.555797 (E_RNA)
where:
Base-Base interactions energy: -138.994
where: short stacking energy: -68.460
Base-Backbone interact. energy: -0.891
local terms energy: -74.670747
where:
bonds (distance) C4'-P energy: -13.546
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -17.673
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -15.828
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: 7
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -246.902332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.902332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.011350 (E_RNA)
where:
Base-Base interactions energy: -160.472
where: short stacking energy: -73.756
Base-Backbone interact. energy: -0.080
local terms energy: -86.459097
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -12.783
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -25.201
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -204.436548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.546584 (E_RNA)
where:
Base-Base interactions energy: -128.787
where: short stacking energy: -57.785
Base-Backbone interact. energy: -0.215
local terms energy: -75.545187
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -15.818
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -14.083
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -184.788080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.788080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.850588 (E_RNA)
where:
Base-Base interactions energy: -116.444
where: short stacking energy: -51.500
Base-Backbone interact. energy: -0.911
local terms energy: -67.495845
where:
bonds (distance) C4'-P energy: -11.646
bonds (distance) P-C4' energy: -11.137
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -12.002
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: 1
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -164.184842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.184842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.292582 (E_RNA)
where:
Base-Base interactions energy: -108.511
where: short stacking energy: -51.457
Base-Backbone interact. energy: 0.343
local terms energy: -56.124113
where:
bonds (distance) C4'-P energy: -12.834
bonds (distance) P-C4' energy: -7.739
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -12.081
tors. eta vs tors. theta energy: -4.811
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: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -134.061697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.061697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.433213 (E_RNA)
where:
Base-Base interactions energy: -84.836
where: short stacking energy: -36.063
Base-Backbone interact. energy: -0.377
local terms energy: -49.220103
where:
bonds (distance) C4'-P energy: -10.629
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -7.315
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: -7.554
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -253.759524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.759524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.885845 (E_RNA)
where:
Base-Base interactions energy: -156.120
where: short stacking energy: -84.161
Base-Backbone interact. energy: 0.237
local terms energy: -98.002938
where:
bonds (distance) C4'-P energy: -20.072
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -26.562
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: 2
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -229.954654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.954654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.140617 (E_RNA)
where:
Base-Base interactions energy: -161.600
where: short stacking energy: -75.019
Base-Backbone interact. energy: -0.202
local terms energy: -76.339030
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -17.512
flat angles C4'-P-C4' energy: -14.467
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -17.589
Dist. restrs. and SS energy: 8.186 (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: 6
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -221.529108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.529108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.534691 (E_RNA)
where:
Base-Base interactions energy: -143.816
where: short stacking energy: -72.492
Base-Backbone interact. energy: -0.757
local terms energy: -76.962142
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -17.281
flat angles P-C4'-P energy: -9.625
tors. eta vs tors. theta energy: -15.083
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -239.157862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.157862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.175819 (E_RNA)
where:
Base-Base interactions energy: -161.488
where: short stacking energy: -74.174
Base-Backbone interact. energy: -0.668
local terms energy: -77.019671
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -10.450
flat angles P-C4'-P energy: -6.044
tors. eta vs tors. theta energy: -23.096
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -197.758953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.758953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.771208 (E_RNA)
where:
Base-Base interactions energy: -130.988
where: short stacking energy: -63.343
Base-Backbone interact. energy: -0.196
local terms energy: -66.587500
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -15.288
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: 6, replica: 8
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -190.510441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.510441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.641722 (E_RNA)
where:
Base-Base interactions energy: -120.664
where: short stacking energy: -51.064
Base-Backbone interact. energy: -0.197
local terms energy: -69.780920
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -16.542
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -9.871
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: 7, replica: 1
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -181.884544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.884544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.936897 (E_RNA)
where:
Base-Base interactions energy: -117.041
where: short stacking energy: -54.336
Base-Backbone interact. energy: -0.148
local terms energy: -64.747077
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -13.156
flat angles P-C4'-P energy: -6.308
tors. eta vs tors. theta energy: -9.768
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: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -132.562530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.539857 (E_RNA)
where:
Base-Base interactions energy: -75.377
where: short stacking energy: -38.323
Base-Backbone interact. energy: -0.275
local terms energy: -60.887976
where:
bonds (distance) C4'-P energy: -16.369
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -4.160
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. 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: -246.225393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.311523 (E_RNA)
where:
Base-Base interactions energy: -159.611
where: short stacking energy: -81.072
Base-Backbone interact. energy: -0.026
local terms energy: -86.674421
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -14.577
flat angles C4'-P-C4' energy: -17.157
flat angles P-C4'-P energy: -11.516
tors. eta vs tors. theta energy: -25.111
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -247.366937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.366937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.905611 (E_RNA)
where:
Base-Base interactions energy: -170.586
where: short stacking energy: -78.664
Base-Backbone interact. energy: -0.193
local terms energy: -85.127109
where:
bonds (distance) C4'-P energy: -17.764
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -17.834
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -17.751
Dist. restrs. and SS energy: 8.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -222.362349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.362349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.607106 (E_RNA)
where:
Base-Base interactions energy: -137.879
where: short stacking energy: -67.934
Base-Backbone interact. energy: -0.380
local terms energy: -84.348087
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -14.701
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -17.661
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: 6
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -208.206855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.395575 (E_RNA)
where:
Base-Base interactions energy: -134.374
where: short stacking energy: -62.882
Base-Backbone interact. energy: 0.541
local terms energy: -74.561970
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -20.241
flat angles P-C4'-P energy: -5.664
tors. eta vs tors. theta energy: -14.300
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: 8
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -181.322083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.322083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.359878 (E_RNA)
where:
Base-Base interactions energy: -116.613
where: short stacking energy: -62.502
Base-Backbone interact. energy: 1.992
local terms energy: -66.738239
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -13.520
flat angles P-C4'-P energy: -12.453
tors. eta vs tors. theta energy: -10.917
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: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -204.435017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.436534 (E_RNA)
where:
Base-Base interactions energy: -130.069
where: short stacking energy: -60.836
Base-Backbone interact. energy: -0.000
local terms energy: -74.366891
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -10.608
tors. eta vs tors. theta energy: -16.971
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: 7, replica: 1
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -184.092879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.092879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.113884 (E_RNA)
where:
Base-Base interactions energy: -120.287
where: short stacking energy: -49.587
Base-Backbone interact. energy: -1.374
local terms energy: -62.453045
where:
bonds (distance) C4'-P energy: -12.985
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -13.382
flat angles P-C4'-P energy: -8.880
tors. eta vs tors. theta energy: -9.934
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: 8, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -129.115823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.115823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.557595 (E_RNA)
where:
Base-Base interactions energy: -89.098
where: short stacking energy: -37.722
Base-Backbone interact. energy: -0.300
local terms energy: -40.158809
where:
bonds (distance) C4'-P energy: -5.554
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -13.616
flat angles P-C4'-P energy: -4.469
tors. eta vs tors. theta energy: 0.510
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: 4
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -238.063221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.063221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.074043 (E_RNA)
where:
Base-Base interactions energy: -155.710
where: short stacking energy: -75.595
Base-Backbone interact. energy: -0.038
local terms energy: -82.326664
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -14.230
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -23.104
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: 2
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -241.399053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.399053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.209113 (E_RNA)
where:
Base-Base interactions energy: -163.989
where: short stacking energy: -77.908
Base-Backbone interact. energy: -0.368
local terms energy: -84.852083
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -15.144
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -19.925
Dist. restrs. and SS energy: 7.810 (S_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: 95
Temperature: 1.028571
Total energy: -239.561726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.561726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.628306 (E_RNA)
where:
Base-Base interactions energy: -156.632
where: short stacking energy: -74.632
Base-Backbone interact. energy: -0.723
local terms energy: -82.273506
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -9.570
tors. eta vs tors. theta energy: -22.595
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -196.560544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.560544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.560544 (E_RNA)
where:
Base-Base interactions energy: -124.159
where: short stacking energy: -54.190
Base-Backbone interact. energy: -0.845
local terms energy: -71.556227
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -8.624
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: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -189.889264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.001951 (E_RNA)
where:
Base-Base interactions energy: -114.083
where: short stacking energy: -45.439
Base-Backbone interact. energy: -0.185
local terms energy: -75.734326
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -16.644
flat angles C4'-P-C4' energy: -17.120
flat angles P-C4'-P energy: -12.230
tors. eta vs tors. theta energy: -9.214
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: 1
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -180.937594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.937594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.139729 (E_RNA)
where:
Base-Base interactions energy: -114.928
where: short stacking energy: -44.039
Base-Backbone interact. energy: -0.952
local terms energy: -65.259469
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -15.569
flat angles C4'-P-C4' energy: -19.450
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -3.156
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -188.915058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.915058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.241095 (E_RNA)
where:
Base-Base interactions energy: -118.316
where: short stacking energy: -56.968
Base-Backbone interact. energy: -0.088
local terms energy: -70.837619
where:
bonds (distance) C4'-P energy: -14.813
bonds (distance) P-C4' energy: -14.102
flat angles C4'-P-C4' energy: -17.869
flat angles P-C4'-P energy: -8.824
tors. eta vs tors. theta energy: -15.230
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: 95
Temperature: 1.350000
Total energy: -173.637716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.637716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.654938 (E_RNA)
where:
Base-Base interactions energy: -114.895
where: short stacking energy: -47.764
Base-Backbone interact. energy: -0.568
local terms energy: -58.191364
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -13.946
flat angles P-C4'-P energy: -7.398
tors. eta vs tors. theta energy: -6.730
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -249.623194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.968150 (E_RNA)
where:
Base-Base interactions energy: -163.563
where: short stacking energy: -75.858
Base-Backbone interact. energy: -0.078
local terms energy: -93.327208
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -17.961
flat angles C4'-P-C4' energy: -19.088
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -22.234
Dist. restrs. and SS energy: 7.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -238.554216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.554216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.676037 (E_RNA)
where:
Base-Base interactions energy: -157.927
where: short stacking energy: -75.551
Base-Backbone interact. energy: -0.476
local terms energy: -80.272810
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -18.764
flat angles P-C4'-P energy: -12.836
tors. eta vs tors. theta energy: -19.777
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -241.343528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.343528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.480962 (E_RNA)
where:
Base-Base interactions energy: -152.840
where: short stacking energy: -69.182
Base-Backbone interact. energy: -0.156
local terms energy: -88.484893
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -18.974
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -20.666
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -190.056340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.056340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.247066 (E_RNA)
where:
Base-Base interactions energy: -121.152
where: short stacking energy: -53.564
Base-Backbone interact. energy: -0.273
local terms energy: -68.821421
where:
bonds (distance) C4'-P energy: -11.576
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -11.215
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: 96
Temperature: 1.157143
Total energy: -177.701318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.701318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.887099 (E_RNA)
where:
Base-Base interactions energy: -110.820
where: short stacking energy: -50.983
Base-Backbone interact. energy: -0.234
local terms energy: -66.833284
where:
bonds (distance) C4'-P energy: -13.824
bonds (distance) P-C4' energy: -18.001
flat angles C4'-P-C4' energy: -13.200
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -9.497
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: 6
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -183.521627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.521627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.637832 (E_RNA)
where:
Base-Base interactions energy: -118.368
where: short stacking energy: -51.806
Base-Backbone interact. energy: 0.085
local terms energy: -65.355717
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -13.169
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -8.954
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -168.243868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.243868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.325248 (E_RNA)
where:
Base-Base interactions energy: -111.349
where: short stacking energy: -45.710
Base-Backbone interact. energy: -1.629
local terms energy: -55.347716
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -11.704
flat angles C4'-P-C4' energy: -10.957
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -0.609
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -176.626328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.626328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.626328 (E_RNA)
where:
Base-Base interactions energy: -125.514
where: short stacking energy: -57.442
Base-Backbone interact. energy: -0.120
local terms energy: -50.992739
where:
bonds (distance) C4'-P energy: -10.664
bonds (distance) P-C4' energy: -5.778
flat angles C4'-P-C4' energy: -12.463
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -12.606
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: 1, replica: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -247.847709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.847709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.942930 (E_RNA)
where:
Base-Base interactions energy: -173.229
where: short stacking energy: -83.830
Base-Backbone interact. energy: -0.981
local terms energy: -81.732879
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -14.046
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -12.018
tors. eta vs tors. theta energy: -19.468
Dist. restrs. and SS energy: 8.095 (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: 4
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -247.632561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.632561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.861227 (E_RNA)
where:
Base-Base interactions energy: -164.540
where: short stacking energy: -82.027
Base-Backbone interact. energy: 0.104
local terms energy: -83.425601
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -12.349
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -24.558
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: 7
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -230.687981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.882796 (E_RNA)
where:
Base-Base interactions energy: -153.373
where: short stacking energy: -64.680
Base-Backbone interact. energy: -0.392
local terms energy: -77.117551
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -17.138
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: 4, replica: 8
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -191.230347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.230347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.302053 (E_RNA)
where:
Base-Base interactions energy: -121.794
where: short stacking energy: -52.936
Base-Backbone interact. energy: 1.729
local terms energy: -71.236923
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -15.122
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -9.039
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: 1
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -198.132634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.132634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.221114 (E_RNA)
where:
Base-Base interactions energy: -128.194
where: short stacking energy: -55.146
Base-Backbone interact. energy: -0.197
local terms energy: -69.830106
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -14.749
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -12.025
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -168.598700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.598700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.731649 (E_RNA)
where:
Base-Base interactions energy: -110.829
where: short stacking energy: -38.422
Base-Backbone interact. energy: -0.583
local terms energy: -57.319387
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -12.904
flat angles C4'-P-C4' energy: -18.450
flat angles P-C4'-P energy: -1.656
tors. eta vs tors. theta energy: -4.271
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -179.573970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.643268 (E_RNA)
where:
Base-Base interactions energy: -120.344
where: short stacking energy: -46.209
Base-Backbone interact. energy: -0.243
local terms energy: -59.056821
where:
bonds (distance) C4'-P energy: -12.068
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -6.884
tors. eta vs tors. theta energy: -3.942
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: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -181.384506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.384506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.452382 (E_RNA)
where:
Base-Base interactions energy: -123.938
where: short stacking energy: -54.262
Base-Backbone interact. energy: 0.220
local terms energy: -57.734227
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -10.356
flat angles P-C4'-P energy: -5.773
tors. eta vs tors. theta energy: -7.612
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -244.255461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.255461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.294522 (E_RNA)
where:
Base-Base interactions energy: -155.576
where: short stacking energy: -75.588
Base-Backbone interact. energy: -0.009
local terms energy: -88.708621
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -18.305
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -22.836
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -249.650633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.650633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.231373 (E_RNA)
where:
Base-Base interactions energy: -166.872
where: short stacking energy: -77.703
Base-Backbone interact. energy: -0.611
local terms energy: -90.748204
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -17.777
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -19.537
Dist. restrs. and SS energy: 8.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -234.742883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.742883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.953689 (E_RNA)
where:
Base-Base interactions energy: -152.390
where: short stacking energy: -75.474
Base-Backbone interact. energy: -0.625
local terms energy: -81.938372
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -19.243
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -19.520
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: 8
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -194.856187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.856187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.080845 (E_RNA)
where:
Base-Base interactions energy: -126.298
where: short stacking energy: -56.113
Base-Backbone interact. energy: -0.062
local terms energy: -68.721306
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -12.982
flat angles P-C4'-P energy: -6.345
tors. eta vs tors. theta energy: -13.445
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: 98
Temperature: 1.157143
Total energy: -177.688595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.688595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.756815 (E_RNA)
where:
Base-Base interactions energy: -110.721
where: short stacking energy: -48.477
Base-Backbone interact. energy: -0.912
local terms energy: -66.123440
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -17.185
flat angles P-C4'-P energy: -9.669
tors. eta vs tors. theta energy: -8.600
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: 6, replica: 1
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -183.172067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.172067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.236169 (E_RNA)
where:
Base-Base interactions energy: -129.361
where: short stacking energy: -54.650
Base-Backbone interact. energy: 0.496
local terms energy: -54.370873
where:
bonds (distance) C4'-P energy: -11.174
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -15.218
flat angles P-C4'-P energy: -3.772
tors. eta vs tors. theta energy: -7.321
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -173.589505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.589505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.720157 (E_RNA)
where:
Base-Base interactions energy: -112.509
where: short stacking energy: -48.357
Base-Backbone interact. energy: -0.162
local terms energy: -61.050103
where:
bonds (distance) C4'-P energy: -10.860
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -14.724
flat angles P-C4'-P energy: -11.609
tors. eta vs tors. theta energy: -6.080
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: 8, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -160.706864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.706864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.826778 (E_RNA)
where:
Base-Base interactions energy: -107.733
where: short stacking energy: -48.671
Base-Backbone interact. energy: -0.168
local terms energy: -52.925340
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -7.660
flat angles P-C4'-P energy: -4.152
tors. eta vs tors. theta energy: -9.800
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: 1, replica: 4
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -257.678804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.678804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.764343 (E_RNA)
where:
Base-Base interactions energy: -172.991
where: short stacking energy: -91.138
Base-Backbone interact. energy: -0.374
local terms energy: -84.399860
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -13.083
flat angles C4'-P-C4' energy: -20.235
flat angles P-C4'-P energy: -10.306
tors. eta vs tors. theta energy: -27.461
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -252.372564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.372564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.969150 (E_RNA)
where:
Base-Base interactions energy: -172.343
where: short stacking energy: -80.427
Base-Backbone interact. energy: -0.085
local terms energy: -87.541546
where:
bonds (distance) C4'-P energy: -17.162
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -21.221
Dist. restrs. and SS energy: 7.597 (S_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: 99
Temperature: 1.028571
Total energy: -242.444105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.444105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.493821 (E_RNA)
where:
Base-Base interactions energy: -148.620
where: short stacking energy: -68.823
Base-Backbone interact. energy: -0.007
local terms energy: -93.867351
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -23.481
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -195.147639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.147639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.172809 (E_RNA)
where:
Base-Base interactions energy: -120.424
where: short stacking energy: -62.896
Base-Backbone interact. energy: -0.277
local terms energy: -74.471171
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -14.784
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -10.809
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -202.247673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.247673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.377072 (E_RNA)
where:
Base-Base interactions energy: -138.335
where: short stacking energy: -66.196
Base-Backbone interact. energy: 0.269
local terms energy: -64.311642
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -8.563
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: 6
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -187.798307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.798307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.798307 (E_RNA)
where:
Base-Base interactions energy: -119.188
where: short stacking energy: -54.462
Base-Backbone interact. energy: -0.301
local terms energy: -68.309408
where:
bonds (distance) C4'-P energy: -13.283
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -15.201
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -11.391
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: 7, replica: 1
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -174.702457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.702457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.812128 (E_RNA)
where:
Base-Base interactions energy: -114.890
where: short stacking energy: -47.712
Base-Backbone interact. energy: -0.828
local terms energy: -59.094034
where:
bonds (distance) C4'-P energy: -12.231
bonds (distance) P-C4' energy: -15.280
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -5.261
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -162.078758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.078758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.175290 (E_RNA)
where:
Base-Base interactions energy: -99.474
where: short stacking energy: -41.613
Base-Backbone interact. energy: -0.015
local terms energy: -62.686337
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -13.578
flat angles C4'-P-C4' energy: -15.753
flat angles P-C4'-P energy: -9.739
tors. eta vs tors. theta energy: -7.018
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: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -240.530544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.530544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.152078 (E_RNA)
where:
Base-Base interactions energy: -170.581
where: short stacking energy: -75.264
Base-Backbone interact. energy: -0.587
local terms energy: -75.984707
where:
bonds (distance) C4'-P energy: -14.913
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -14.635
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -19.026
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -255.662854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.662854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.675339 (E_RNA)
where:
Base-Base interactions energy: -167.035
where: short stacking energy: -82.794
Base-Backbone interact. energy: -0.001
local terms energy: -88.638865
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -16.905
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -25.698
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -230.247578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.247578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.335839 (E_RNA)
where:
Base-Base interactions energy: -147.644
where: short stacking energy: -64.083
Base-Backbone interact. energy: -0.016
local terms energy: -82.675996
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -15.593
flat angles C4'-P-C4' energy: -19.383
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -18.092
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -185.498101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.498101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.498101 (E_RNA)
where:
Base-Base interactions energy: -111.978
where: short stacking energy: -45.204
Base-Backbone interact. energy: -0.239
local terms energy: -73.281010
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -3.587
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: 5, replica: 8
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -193.650251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.650251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.952924 (E_RNA)
where:
Base-Base interactions energy: -132.825
where: short stacking energy: -55.296
Base-Backbone interact. energy: -0.214
local terms energy: -60.913865
where:
bonds (distance) C4'-P energy: -9.999
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -7.319
tors. eta vs tors. theta energy: -11.262
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -192.246630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.246630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.327915 (E_RNA)
where:
Base-Base interactions energy: -123.987
where: short stacking energy: -57.069
Base-Backbone interact. energy: 0.943
local terms energy: -69.283152
where:
bonds (distance) C4'-P energy: -14.402
bonds (distance) P-C4' energy: -11.906
flat angles C4'-P-C4' energy: -19.126
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -9.910
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: 3
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -178.618650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.618650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.618650 (E_RNA)
where:
Base-Base interactions energy: -120.614
where: short stacking energy: -60.609
Base-Backbone interact. energy: -0.250
local terms energy: -57.754374
where:
bonds (distance) C4'-P energy: -10.939
bonds (distance) P-C4' energy: -10.983
flat angles C4'-P-C4' energy: -21.034
flat angles P-C4'-P energy: -7.525
tors. eta vs tors. theta energy: -7.273
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: 8, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -162.356646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.356646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.388601 (E_RNA)
where:
Base-Base interactions energy: -110.112
where: short stacking energy: -43.126
Base-Backbone interact. energy: 0.290
local terms energy: -52.567045
where:
bonds (distance) C4'-P energy: -11.067
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -10.778
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -4.270
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -243.956338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.956338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.963491 (E_RNA)
where:
Base-Base interactions energy: -167.242
where: short stacking energy: -75.636
Base-Backbone interact. energy: -0.555
local terms energy: -83.166106
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -15.569
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -18.426
Dist. restrs. and SS energy: 7.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -252.450775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.450775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.484245 (E_RNA)
where:
Base-Base interactions energy: -159.412
where: short stacking energy: -82.366
Base-Backbone interact. energy: 0.049
local terms energy: -93.121939
where:
bonds (distance) C4'-P energy: -15.818
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -24.100
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: 3, replica: 7
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -219.857600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.857600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.857600 (E_RNA)
where:
Base-Base interactions energy: -138.255
where: short stacking energy: -59.133
Base-Backbone interact. energy: -0.618
local terms energy: -80.984495
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -18.119
flat angles C4'-P-C4' energy: -16.264
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -15.502
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: 8
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -204.424655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.424655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.488778 (E_RNA)
where:
Base-Base interactions energy: -137.032
where: short stacking energy: -62.975
Base-Backbone interact. energy: -0.207
local terms energy: -67.249982
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -13.997
flat angles C4'-P-C4' energy: -16.297
flat angles P-C4'-P energy: -9.444
tors. eta vs tors. theta energy: -10.643
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -186.539627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.539627 (E_RNA)
where:
Base-Base interactions energy: -116.029
where: short stacking energy: -55.293
Base-Backbone interact. energy: -0.125
local terms energy: -70.385995
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -9.215
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: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -194.139570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.386804 (E_RNA)
where:
Base-Base interactions energy: -122.114
where: short stacking energy: -61.153
Base-Backbone interact. energy: -0.200
local terms energy: -72.073342
where:
bonds (distance) C4'-P energy: -13.978
bonds (distance) P-C4' energy: -17.249
flat angles C4'-P-C4' energy: -16.420
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -13.434
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: 101
Temperature: 1.285714
Total energy: -171.028607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.028607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.392024 (E_RNA)
where:
Base-Base interactions energy: -109.650
where: short stacking energy: -47.422
Base-Backbone interact. energy: -0.210
local terms energy: -61.532328
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -19.001
flat angles P-C4'-P energy: 1.030
tors. eta vs tors. theta energy: -10.243
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -163.172254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.191430 (E_RNA)
where:
Base-Base interactions energy: -107.636
where: short stacking energy: -43.455
Base-Backbone interact. energy: -0.673
local terms energy: -54.882182
where:
bonds (distance) C4'-P energy: -5.029
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -11.677
tors. eta vs tors. theta energy: -6.767
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: 1, replica: 4
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -253.312013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.312013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.312013 (E_RNA)
where:
Base-Base interactions energy: -161.249
where: short stacking energy: -83.635
Base-Backbone interact. energy: -0.022
local terms energy: -92.041401
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -21.489
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -25.543
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: 2
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -235.687611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.687611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.975233 (E_RNA)
where:
Base-Base interactions energy: -164.362
where: short stacking energy: -71.698
Base-Backbone interact. energy: 1.587
local terms energy: -81.200808
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -17.106
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -9.218
tors. eta vs tors. theta energy: -19.408
Dist. restrs. and SS energy: 8.288 (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: 102
Temperature: 1.028571
Total energy: -228.734203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.734203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.761447 (E_RNA)
where:
Base-Base interactions energy: -142.960
where: short stacking energy: -66.123
Base-Backbone interact. energy: -0.114
local terms energy: -85.687396
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -18.051
flat angles P-C4'-P energy: -15.036
tors. eta vs tors. theta energy: -17.690
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: 4, replica: 8
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -198.155640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.155640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.189589 (E_RNA)
where:
Base-Base interactions energy: -127.501
where: short stacking energy: -55.216
Base-Backbone interact. energy: -0.469
local terms energy: -70.220075
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -18.127
flat angles C4'-P-C4' energy: -10.954
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -14.174
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: 3
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -206.168310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.168310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.168398 (E_RNA)
where:
Base-Base interactions energy: -139.416
where: short stacking energy: -67.700
Base-Backbone interact. energy: -0.805
local terms energy: -65.947779
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -3.116
tors. eta vs tors. theta energy: -13.545
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: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -184.827876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.827876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.921962 (E_RNA)
where:
Base-Base interactions energy: -117.966
where: short stacking energy: -56.866
Base-Backbone interact. energy: 0.049
local terms energy: -67.005286
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -13.702
flat angles C4'-P-C4' energy: -16.230
flat angles P-C4'-P energy: -8.600
tors. eta vs tors. theta energy: -12.023
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -181.956948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.956948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.038601 (E_RNA)
where:
Base-Base interactions energy: -117.022
where: short stacking energy: -56.070
Base-Backbone interact. energy: -0.357
local terms energy: -64.659453
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -13.480
flat angles C4'-P-C4' energy: -15.385
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -10.940
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -157.967973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.967973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.072766 (E_RNA)
where:
Base-Base interactions energy: -101.717
where: short stacking energy: -38.940
Base-Backbone interact. energy: -0.766
local terms energy: -55.589937
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -16.232
flat angles C4'-P-C4' energy: -17.025
flat angles P-C4'-P energy: -3.973
tors. eta vs tors. theta energy: -5.186
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: 1, replica: 4
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -260.962847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.962847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.989046 (E_RNA)
where:
Base-Base interactions energy: -171.582
where: short stacking energy: -88.730
Base-Backbone interact. energy: -0.002
local terms energy: -89.405599
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -19.500
flat angles C4'-P-C4' energy: -20.454
flat angles P-C4'-P energy: -6.664
tors. eta vs tors. theta energy: -25.155
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: 2, replica: 2
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -241.500063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.500063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.098945 (E_RNA)
where:
Base-Base interactions energy: -167.942
where: short stacking energy: -77.662
Base-Backbone interact. energy: -1.494
local terms energy: -79.663639
where:
bonds (distance) C4'-P energy: -16.942
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -18.239
Dist. restrs. and SS energy: 7.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -221.829039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.829039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.908778 (E_RNA)
where:
Base-Base interactions energy: -145.732
where: short stacking energy: -62.964
Base-Backbone interact. energy: -0.102
local terms energy: -76.074987
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -11.874
flat angles P-C4'-P energy: -11.629
tors. eta vs tors. theta energy: -15.634
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: 8
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -191.064527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.201596 (E_RNA)
where:
Base-Base interactions energy: -124.246
where: short stacking energy: -58.832
Base-Backbone interact. energy: -0.267
local terms energy: -66.688959
where:
bonds (distance) C4'-P energy: -11.590
bonds (distance) P-C4' energy: -13.976
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -13.075
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -200.731158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.731158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.774171 (E_RNA)
where:
Base-Base interactions energy: -125.650
where: short stacking energy: -56.496
Base-Backbone interact. energy: 1.197
local terms energy: -76.321190
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -18.604
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: -10.086
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: 1
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -167.770431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.770431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.025577 (E_RNA)
where:
Base-Base interactions energy: -112.962
where: short stacking energy: -51.795
Base-Backbone interact. energy: 0.354
local terms energy: -55.417745
where:
bonds (distance) C4'-P energy: -8.011
bonds (distance) P-C4' energy: -15.394
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -8.117
tors. eta vs tors. theta energy: -8.857
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -186.972237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.972237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.045981 (E_RNA)
where:
Base-Base interactions energy: -123.855
where: short stacking energy: -50.216
Base-Backbone interact. energy: -0.256
local terms energy: -62.935143
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -14.514
flat angles C4'-P-C4' energy: -14.522
flat angles P-C4'-P energy: -9.821
tors. eta vs tors. theta energy: -9.963
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: 8, replica: 6
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -164.406345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.406345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.763027 (E_RNA)
where:
Base-Base interactions energy: -97.922
where: short stacking energy: -38.622
Base-Backbone interact. energy: -0.157
local terms energy: -66.684439
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -21.169
flat angles C4'-P-C4' energy: -17.445
flat angles P-C4'-P energy: -6.057
tors. eta vs tors. theta energy: -6.814
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: 1, replica: 4
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -260.483134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.508548 (E_RNA)
where:
Base-Base interactions energy: -169.039
where: short stacking energy: -87.116
Base-Backbone interact. energy: -0.002
local terms energy: -91.467892
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -20.913
flat angles P-C4'-P energy: -8.348
tors. eta vs tors. theta energy: -27.407
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: 2
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -236.583039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.532862 (E_RNA)
where:
Base-Base interactions energy: -165.662
where: short stacking energy: -78.404
Base-Backbone interact. energy: -0.426
local terms energy: -78.444366
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -13.625
Dist. restrs. and SS energy: 7.950 (S_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: 104
Temperature: 1.028571
Total energy: -203.923479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.923479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.967553 (E_RNA)
where:
Base-Base interactions energy: -126.117
where: short stacking energy: -59.377
Base-Backbone interact. energy: -0.369
local terms energy: -77.481287
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -14.453
flat angles C4'-P-C4' energy: -15.191
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -13.546
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -208.910982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.910982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.194109 (E_RNA)
where:
Base-Base interactions energy: -136.879
where: short stacking energy: -60.946
Base-Backbone interact. energy: -0.422
local terms energy: -71.892490
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -14.049
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -7.302
tors. eta vs tors. theta energy: -14.643
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -189.617271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.617271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.751217 (E_RNA)
where:
Base-Base interactions energy: -118.979
where: short stacking energy: -54.253
Base-Backbone interact. energy: 0.666
local terms energy: -71.437760
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -8.932
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -175.373526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.373526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.548339 (E_RNA)
where:
Base-Base interactions energy: -118.302
where: short stacking energy: -56.089
Base-Backbone interact. energy: 0.657
local terms energy: -57.903033
where:
bonds (distance) C4'-P energy: -15.556
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -14.644
flat angles P-C4'-P energy: -5.362
tors. eta vs tors. theta energy: -6.418
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -180.319156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.527344 (E_RNA)
where:
Base-Base interactions energy: -120.622
where: short stacking energy: -48.440
Base-Backbone interact. energy: -0.131
local terms energy: -59.774784
where:
bonds (distance) C4'-P energy: -12.801
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -16.297
flat angles P-C4'-P energy: -6.432
tors. eta vs tors. theta energy: -7.760
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -174.406432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.464525 (E_RNA)
where:
Base-Base interactions energy: -121.462
where: short stacking energy: -49.367
Base-Backbone interact. energy: -0.661
local terms energy: -52.341907
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -12.646
flat angles C4'-P-C4' energy: -9.963
flat angles P-C4'-P energy: -1.826
tors. eta vs tors. theta energy: -10.083
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: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -254.899299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.138294 (E_RNA)
where:
Base-Base interactions energy: -161.803
where: short stacking energy: -82.027
Base-Backbone interact. energy: -0.247
local terms energy: -93.089043
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -23.796
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: 8
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -206.716095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.815793 (E_RNA)
where:
Base-Base interactions energy: -130.495
where: short stacking energy: -53.287
Base-Backbone interact. energy: -0.295
local terms energy: -76.026356
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -15.984
flat angles P-C4'-P energy: -12.052
tors. eta vs tors. theta energy: -11.252
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -224.831060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.831060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.444020 (E_RNA)
where:
Base-Base interactions energy: -157.861
where: short stacking energy: -65.599
Base-Backbone interact. energy: -1.055
local terms energy: -73.528514
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -13.477
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -12.991
tors. eta vs tors. theta energy: -11.917
Dist. restrs. and SS energy: 7.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -190.074717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.074717 (E_RNA)
where:
Base-Base interactions energy: -127.167
where: short stacking energy: -54.114
Base-Backbone interact. energy: -0.897
local terms energy: -62.010604
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -12.894
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -9.444
tors. eta vs tors. theta energy: -4.692
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: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -224.386301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.386301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.451491 (E_RNA)
where:
Base-Base interactions energy: -144.879
where: short stacking energy: -67.478
Base-Backbone interact. energy: -0.058
local terms energy: -79.514247
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -15.815
flat angles P-C4'-P energy: -13.105
tors. eta vs tors. theta energy: -20.611
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: 5
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -188.431037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.431037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.523369 (E_RNA)
where:
Base-Base interactions energy: -125.709
where: short stacking energy: -55.838
Base-Backbone interact. energy: -0.183
local terms energy: -62.631897
where:
bonds (distance) C4'-P energy: -8.725
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -5.186
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -165.333481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.333481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.453134 (E_RNA)
where:
Base-Base interactions energy: -108.378
where: short stacking energy: -39.176
Base-Backbone interact. energy: -0.703
local terms energy: -56.372500
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -14.541
flat angles P-C4'-P energy: -0.100
tors. eta vs tors. theta energy: -6.048
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: 8, replica: 6
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -169.065383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.139805 (E_RNA)
where:
Base-Base interactions energy: -109.365
where: short stacking energy: -46.182
Base-Backbone interact. energy: -0.239
local terms energy: -59.536437
where:
bonds (distance) C4'-P energy: -14.106
bonds (distance) P-C4' energy: -15.707
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -5.960
tors. eta vs tors. theta energy: -6.815
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: 1, replica: 4
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -262.934305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.934305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.992940 (E_RNA)
where:
Base-Base interactions energy: -174.630
where: short stacking energy: -85.319
Base-Backbone interact. energy: -0.631
local terms energy: -87.732157
where:
bonds (distance) C4'-P energy: -16.113
bonds (distance) P-C4' energy: -16.004
flat angles C4'-P-C4' energy: -20.332
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -22.598
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -233.391735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.391735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.425370 (E_RNA)
where:
Base-Base interactions energy: -148.668
where: short stacking energy: -67.121
Base-Backbone interact. energy: 1.844
local terms energy: -86.601755
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -13.178
tors. eta vs tors. theta energy: -19.234
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -192.461732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.461732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.479542 (E_RNA)
where:
Base-Base interactions energy: -118.956
where: short stacking energy: -51.394
Base-Backbone interact. energy: -0.049
local terms energy: -73.475224
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -17.294
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -8.869
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -226.927436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.927436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.537961 (E_RNA)
where:
Base-Base interactions energy: -156.454
where: short stacking energy: -70.040
Base-Backbone interact. energy: -0.344
local terms energy: -78.739154
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -11.114
tors. eta vs tors. theta energy: -17.847
Dist. restrs. and SS energy: 8.611 (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: 106
Temperature: 1.157143
Total energy: -182.460785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.460785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.483352 (E_RNA)
where:
Base-Base interactions energy: -122.483
where: short stacking energy: -51.093
Base-Backbone interact. energy: 1.268
local terms energy: -61.269036
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -9.447
tors. eta vs tors. theta energy: -5.389
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: 6, replica: 7
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -222.598669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.617427 (E_RNA)
where:
Base-Base interactions energy: -150.738
where: short stacking energy: -74.589
Base-Backbone interact. energy: -0.030
local terms energy: -71.849814
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -7.014
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -8.893
tors. eta vs tors. theta energy: -23.189
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: 7, replica: 6
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -164.151654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.166510 (E_RNA)
where:
Base-Base interactions energy: -103.081
where: short stacking energy: -38.857
Base-Backbone interact. energy: -0.078
local terms energy: -61.007979
where:
bonds (distance) C4'-P energy: -13.763
bonds (distance) P-C4' energy: -15.687
flat angles C4'-P-C4' energy: -14.357
flat angles P-C4'-P energy: -7.895
tors. eta vs tors. theta energy: -9.306
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: 8, replica: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -184.239764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.239764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.515806 (E_RNA)
where:
Base-Base interactions energy: -122.504
where: short stacking energy: -43.596
Base-Backbone interact. energy: -0.759
local terms energy: -61.253179
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -13.683
flat angles C4'-P-C4' energy: -14.106
flat angles P-C4'-P energy: -7.726
tors. eta vs tors. theta energy: -10.737
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: 1, replica: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -260.310690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.310690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.387888 (E_RNA)
where:
Base-Base interactions energy: -167.664
where: short stacking energy: -84.772
Base-Backbone interact. energy: -0.352
local terms energy: -92.372317
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: -23.057
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: 8
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -233.038444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.124203 (E_RNA)
where:
Base-Base interactions energy: -147.231
where: short stacking energy: -70.509
Base-Backbone interact. energy: 0.669
local terms energy: -86.561631
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -15.266
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -22.251
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: 107
Temperature: 1.028571
Total energy: -211.265112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.319458 (E_RNA)
where:
Base-Base interactions energy: -138.727
where: short stacking energy: -65.409
Base-Backbone interact. energy: -0.388
local terms energy: -72.204545
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -14.615
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -18.011
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -228.493287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.493287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.307362 (E_RNA)
where:
Base-Base interactions energy: -161.441
where: short stacking energy: -68.801
Base-Backbone interact. energy: -1.101
local terms energy: -73.765083
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -13.740
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -16.821
Dist. restrs. and SS energy: 7.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -188.496692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.515471 (E_RNA)
where:
Base-Base interactions energy: -116.811
where: short stacking energy: -56.938
Base-Backbone interact. energy: -0.124
local terms energy: -71.580879
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -7.674
tors. eta vs tors. theta energy: -13.033
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: 7
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -203.769140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.769140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.047617 (E_RNA)
where:
Base-Base interactions energy: -128.044
where: short stacking energy: -53.999
Base-Backbone interact. energy: -0.004
local terms energy: -75.999187
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -14.993
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: -15.859
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: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -183.759753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.759753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.813619 (E_RNA)
where:
Base-Base interactions energy: -126.094
where: short stacking energy: -59.446
Base-Backbone interact. energy: -0.944
local terms energy: -56.775486
where:
bonds (distance) C4'-P energy: -12.795
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -12.777
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -8.312
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: 8, replica: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -152.290734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.369947 (E_RNA)
where:
Base-Base interactions energy: -98.158
where: short stacking energy: -42.824
Base-Backbone interact. energy: -0.065
local terms energy: -54.147250
where:
bonds (distance) C4'-P energy: -11.166
bonds (distance) P-C4' energy: -15.903
flat angles C4'-P-C4' energy: -17.289
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -4.574
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: 1, replica: 4
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -263.044340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.044340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.091011 (E_RNA)
where:
Base-Base interactions energy: -168.721
where: short stacking energy: -82.127
Base-Backbone interact. energy: -0.612
local terms energy: -93.757313
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -28.344
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: 8
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -241.444137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.444137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.716077 (E_RNA)
where:
Base-Base interactions energy: -157.897
where: short stacking energy: -79.949
Base-Backbone interact. energy: -0.328
local terms energy: -83.491848
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -16.756
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -20.137
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -230.206565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.206565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.116924 (E_RNA)
where:
Base-Base interactions energy: -161.627
where: short stacking energy: -69.185
Base-Backbone interact. energy: -1.097
local terms energy: -76.392208
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -11.310
Dist. restrs. and SS energy: 8.910 (S_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: 108
Temperature: 1.092857
Total energy: -203.770034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.770034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.833463 (E_RNA)
where:
Base-Base interactions energy: -136.290
where: short stacking energy: -61.177
Base-Backbone interact. energy: -0.060
local terms energy: -67.482905
where:
bonds (distance) C4'-P energy: -11.526
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -4.427
tors. eta vs tors. theta energy: -17.209
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -216.064548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.202677 (E_RNA)
where:
Base-Base interactions energy: -143.595
where: short stacking energy: -62.445
Base-Backbone interact. energy: -0.057
local terms energy: -72.551016
where:
bonds (distance) C4'-P energy: -9.328
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -18.342
flat angles P-C4'-P energy: -10.889
tors. eta vs tors. theta energy: -17.760
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -184.213694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.213694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.406744 (E_RNA)
where:
Base-Base interactions energy: -122.990
where: short stacking energy: -52.319
Base-Backbone interact. energy: 2.139
local terms energy: -63.555082
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -13.961
flat angles C4'-P-C4' energy: -9.239
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -10.879
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -177.873964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.873964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.341231 (E_RNA)
where:
Base-Base interactions energy: -116.760
where: short stacking energy: -54.023
Base-Backbone interact. energy: -0.369
local terms energy: -61.211919
where:
bonds (distance) C4'-P energy: -13.563
bonds (distance) P-C4' energy: -14.462
flat angles C4'-P-C4' energy: -18.474
flat angles P-C4'-P energy: -5.058
tors. eta vs tors. theta energy: -9.655
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: 8, replica: 1
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -152.373418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.373418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.492088 (E_RNA)
where:
Base-Base interactions energy: -98.569
where: short stacking energy: -37.679
Base-Backbone interact. energy: -1.619
local terms energy: -52.304388
where:
bonds (distance) C4'-P energy: -13.927
bonds (distance) P-C4' energy: -13.256
flat angles C4'-P-C4' energy: -15.530
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: 1.589
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: 1, replica: 4
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -257.146087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.146087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.237014 (E_RNA)
where:
Base-Base interactions energy: -162.936
where: short stacking energy: -82.580
Base-Backbone interact. energy: 0.573
local terms energy: -94.874561
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -18.450
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -26.543
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: 109
Temperature: 0.964286
Total energy: -239.246070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.246070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.326272 (E_RNA)
where:
Base-Base interactions energy: -163.963
where: short stacking energy: -64.412
Base-Backbone interact. energy: -0.845
local terms energy: -74.518328
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -11.849
tors. eta vs tors. theta energy: -15.429
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -224.789542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.789542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.167226 (E_RNA)
where:
Base-Base interactions energy: -153.471
where: short stacking energy: -64.926
Base-Backbone interact. energy: -0.347
local terms energy: -78.349381
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -13.941
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -14.578
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -221.158061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.158061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.164949 (E_RNA)
where:
Base-Base interactions energy: -149.742
where: short stacking energy: -68.246
Base-Backbone interact. energy: -0.052
local terms energy: -71.370488
where:
bonds (distance) C4'-P energy: -15.930
bonds (distance) P-C4' energy: -11.894
flat angles C4'-P-C4' energy: -15.311
flat angles P-C4'-P energy: -9.225
tors. eta vs tors. theta energy: -19.012
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -189.539590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.539590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.847017 (E_RNA)
where:
Base-Base interactions energy: -126.726
where: short stacking energy: -56.911
Base-Backbone interact. energy: -0.140
local terms energy: -62.980927
where:
bonds (distance) C4'-P energy: -5.405
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -21.023
flat angles P-C4'-P energy: -6.554
tors. eta vs tors. theta energy: -13.008
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -184.284648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.284648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.391618 (E_RNA)
where:
Base-Base interactions energy: -119.298
where: short stacking energy: -49.092
Base-Backbone interact. energy: -0.821
local terms energy: -64.272984
where:
bonds (distance) C4'-P energy: -10.531
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -9.902
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -181.729779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.729779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.950478 (E_RNA)
where:
Base-Base interactions energy: -124.013
where: short stacking energy: -50.249
Base-Backbone interact. energy: -0.451
local terms energy: -57.486945
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -14.118
flat angles P-C4'-P energy: -6.391
tors. eta vs tors. theta energy: -5.461
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: 8, replica: 1
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -150.491178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.491178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.519361 (E_RNA)
where:
Base-Base interactions energy: -106.073
where: short stacking energy: -41.097
Base-Backbone interact. energy: -0.169
local terms energy: -44.277348
where:
bonds (distance) C4'-P energy: -9.563
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -9.361
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: -0.031
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: 1, replica: 4
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -262.597663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.597663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.723507 (E_RNA)
where:
Base-Base interactions energy: -167.435
where: short stacking energy: -83.474
Base-Backbone interact. energy: -1.374
local terms energy: -93.914036
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -17.333
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -24.708
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: 8
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -232.046570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.046570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.119591 (E_RNA)
where:
Base-Base interactions energy: -149.941
where: short stacking energy: -63.065
Base-Backbone interact. energy: -1.584
local terms energy: -80.594499
where:
bonds (distance) C4'-P energy: -19.355
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -18.570
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -13.198
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -235.797718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.797718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.572801 (E_RNA)
where:
Base-Base interactions energy: -165.740
where: short stacking energy: -76.181
Base-Backbone interact. energy: -0.683
local terms energy: -77.149699
where:
bonds (distance) C4'-P energy: -11.332
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -15.911
Dist. restrs. and SS energy: 7.775 (S_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: 110
Temperature: 1.092857
Total energy: -208.442996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.442996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.442996 (E_RNA)
where:
Base-Base interactions energy: -140.319
where: short stacking energy: -58.553
Base-Backbone interact. energy: -0.117
local terms energy: -68.006791
where:
bonds (distance) C4'-P energy: -15.976
bonds (distance) P-C4' energy: -14.853
flat angles C4'-P-C4' energy: -14.195
flat angles P-C4'-P energy: -9.119
tors. eta vs tors. theta energy: -13.863
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: 5, replica: 6
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -203.145244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.145244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.163628 (E_RNA)
where:
Base-Base interactions energy: -129.896
where: short stacking energy: -59.809
Base-Backbone interact. energy: -0.004
local terms energy: -73.263649
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -14.407
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -198.142838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.142838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.621594 (E_RNA)
where:
Base-Base interactions energy: -130.244
where: short stacking energy: -59.746
Base-Backbone interact. energy: 0.186
local terms energy: -68.563578
where:
bonds (distance) C4'-P energy: -14.341
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -17.134
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -11.724
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: 5
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -177.995123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.995123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.504771 (E_RNA)
where:
Base-Base interactions energy: -108.719
where: short stacking energy: -47.852
Base-Backbone interact. energy: -0.019
local terms energy: -69.766753
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -17.441
flat angles P-C4'-P energy: -10.737
tors. eta vs tors. theta energy: -7.408
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -134.377853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.433689 (E_RNA)
where:
Base-Base interactions energy: -92.359
where: short stacking energy: -42.475
Base-Backbone interact. energy: 1.129
local terms energy: -44.203503
where:
bonds (distance) C4'-P energy: -11.555
bonds (distance) P-C4' energy: -16.594
flat angles C4'-P-C4' energy: -8.023
flat angles P-C4'-P energy: -4.759
tors. eta vs tors. theta energy: -3.272
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -262.715028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.715028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.057536 (E_RNA)
where:
Base-Base interactions energy: -160.303
where: short stacking energy: -86.471
Base-Backbone interact. energy: -0.022
local terms energy: -102.732549
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -20.927
flat angles P-C4'-P energy: -16.853
tors. eta vs tors. theta energy: -28.760
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -238.346333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.346333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.401516 (E_RNA)
where:
Base-Base interactions energy: -150.343
where: short stacking energy: -80.630
Base-Backbone interact. energy: -0.002
local terms energy: -88.055780
where:
bonds (distance) C4'-P energy: -12.136
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -15.519
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -26.383
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: 2
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -223.307933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.307933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.371741 (E_RNA)
where:
Base-Base interactions energy: -153.252
where: short stacking energy: -64.354
Base-Backbone interact. energy: 0.263
local terms energy: -78.382670
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -14.743
Dist. restrs. and SS energy: 8.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -203.594039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.594039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.662169 (E_RNA)
where:
Base-Base interactions energy: -138.071
where: short stacking energy: -57.782
Base-Backbone interact. energy: -0.323
local terms energy: -65.267970
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -14.259
flat angles C4'-P-C4' energy: -18.031
flat angles P-C4'-P energy: -7.173
tors. eta vs tors. theta energy: -11.783
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -197.195136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.195136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.282249 (E_RNA)
where:
Base-Base interactions energy: -132.735
where: short stacking energy: -62.828
Base-Backbone interact. energy: -0.787
local terms energy: -63.759784
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -13.273
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -8.235
tors. eta vs tors. theta energy: -10.755
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: 6, replica: 5
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -177.381176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.381176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.602433 (E_RNA)
where:
Base-Base interactions energy: -120.942
where: short stacking energy: -46.944
Base-Backbone interact. energy: -0.180
local terms energy: -56.480252
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -11.578
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -6.603
tors. eta vs tors. theta energy: -6.007
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -182.006690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.006690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.206209 (E_RNA)
where:
Base-Base interactions energy: -124.482
where: short stacking energy: -52.781
Base-Backbone interact. energy: -0.080
local terms energy: -57.644777
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -8.741
flat angles P-C4'-P energy: -7.048
tors. eta vs tors. theta energy: -10.127
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -161.639951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.639951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.922257 (E_RNA)
where:
Base-Base interactions energy: -103.638
where: short stacking energy: -55.758
Base-Backbone interact. energy: -0.056
local terms energy: -58.228237
where:
bonds (distance) C4'-P energy: -14.291
bonds (distance) P-C4' energy: -10.218
flat angles C4'-P-C4' energy: -10.247
flat angles P-C4'-P energy: -12.083
tors. eta vs tors. theta energy: -11.389
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -250.870564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.870564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.901019 (E_RNA)
where:
Base-Base interactions energy: -160.241
where: short stacking energy: -82.540
Base-Backbone interact. energy: -0.173
local terms energy: -90.486867
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -25.001
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -253.649005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.649005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.653435 (E_RNA)
where:
Base-Base interactions energy: -159.514
where: short stacking energy: -78.629
Base-Backbone interact. energy: -1.058
local terms energy: -93.081667
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -18.146
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -23.098
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: 3, replica: 6
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -203.964526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.964526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.256111 (E_RNA)
where:
Base-Base interactions energy: -128.505
where: short stacking energy: -56.170
Base-Backbone interact. energy: -0.151
local terms energy: -75.600410
where:
bonds (distance) C4'-P energy: -13.724
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -17.445
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -16.092
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: 2
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -210.358514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.358514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.925606 (E_RNA)
where:
Base-Base interactions energy: -141.277
where: short stacking energy: -57.574
Base-Backbone interact. energy: -0.318
local terms energy: -75.330513
where:
bonds (distance) C4'-P energy: -15.500
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -17.607
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -15.644
Dist. restrs. and SS energy: 6.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -204.112261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.112261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.132886 (E_RNA)
where:
Base-Base interactions energy: -129.371
where: short stacking energy: -54.196
Base-Backbone interact. energy: -1.501
local terms energy: -73.261167
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -15.676
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -11.639
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: 6, replica: 5
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -162.300464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.300464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.404639 (E_RNA)
where:
Base-Base interactions energy: -95.389
where: short stacking energy: -39.276
Base-Backbone interact. energy: -0.184
local terms energy: -66.832243
where:
bonds (distance) C4'-P energy: -17.525
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -17.281
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -4.279
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: 3
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -189.968053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.968053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.021711 (E_RNA)
where:
Base-Base interactions energy: -126.119
where: short stacking energy: -58.485
Base-Backbone interact. energy: -1.045
local terms energy: -62.857860
where:
bonds (distance) C4'-P energy: -9.339
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -10.135
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -16.547
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: 1
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -174.001904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.001904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.015748 (E_RNA)
where:
Base-Base interactions energy: -115.636
where: short stacking energy: -49.555
Base-Backbone interact. energy: -0.439
local terms energy: -57.941677
where:
bonds (distance) C4'-P energy: -11.777
bonds (distance) P-C4' energy: -12.575
flat angles C4'-P-C4' energy: -15.958
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -11.458
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: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -255.373442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.373442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.461591 (E_RNA)
where:
Base-Base interactions energy: -168.416
where: short stacking energy: -82.788
Base-Backbone interact. energy: 0.185
local terms energy: -87.231414
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -14.387
flat angles C4'-P-C4' energy: -20.009
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -25.389
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: 4
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -250.196860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.196860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.370174 (E_RNA)
where:
Base-Base interactions energy: -162.184
where: short stacking energy: -82.345
Base-Backbone interact. energy: -0.441
local terms energy: -87.744669
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -197.703421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.703421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.787783 (E_RNA)
where:
Base-Base interactions energy: -130.835
where: short stacking energy: -59.213
Base-Backbone interact. energy: -0.126
local terms energy: -66.827285
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -14.348
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -12.503
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -207.372655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.372655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.365224 (E_RNA)
where:
Base-Base interactions energy: -140.996
where: short stacking energy: -58.653
Base-Backbone interact. energy: -1.192
local terms energy: -74.177774
where:
bonds (distance) C4'-P energy: -10.268
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -9.680
tors. eta vs tors. theta energy: -16.735
Dist. restrs. and SS energy: 8.993 (S_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: 113
Temperature: 1.157143
Total energy: -209.161473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.161473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.265213 (E_RNA)
where:
Base-Base interactions energy: -141.394
where: short stacking energy: -59.376
Base-Backbone interact. energy: 0.151
local terms energy: -68.022602
where:
bonds (distance) C4'-P energy: -10.414
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -13.098
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -200.506880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.506880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.587194 (E_RNA)
where:
Base-Base interactions energy: -127.593
where: short stacking energy: -65.380
Base-Backbone interact. energy: -0.393
local terms energy: -72.601644
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -13.834
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -8.958
tors. eta vs tors. theta energy: -17.509
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: 5
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -177.258485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.395113 (E_RNA)
where:
Base-Base interactions energy: -106.531
where: short stacking energy: -44.508
Base-Backbone interact. energy: -0.227
local terms energy: -70.636889
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -13.698
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -10.120
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: 1
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -156.482392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.482392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.496117 (E_RNA)
where:
Base-Base interactions energy: -106.891
where: short stacking energy: -44.564
Base-Backbone interact. energy: -0.410
local terms energy: -49.194644
where:
bonds (distance) C4'-P energy: -9.659
bonds (distance) P-C4' energy: -10.053
flat angles C4'-P-C4' energy: -9.609
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -6.277
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: 1, replica: 4
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -253.656700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.656700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.690874 (E_RNA)
where:
Base-Base interactions energy: -166.205
where: short stacking energy: -83.813
Base-Backbone interact. energy: -0.106
local terms energy: -87.380313
where:
bonds (distance) C4'-P energy: -16.621
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -20.756
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: 8
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -240.791411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.791411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.828159 (E_RNA)
where:
Base-Base interactions energy: -148.975
where: short stacking energy: -75.816
Base-Backbone interact. energy: -0.726
local terms energy: -91.127391
where:
bonds (distance) C4'-P energy: -14.209
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -24.015
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -211.761785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.761785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.096611 (E_RNA)
where:
Base-Base interactions energy: -144.359
where: short stacking energy: -64.423
Base-Backbone interact. energy: -2.407
local terms energy: -72.331093
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: -16.327
Dist. restrs. and SS energy: 7.335 (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: 6
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -194.403826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.403826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.594914 (E_RNA)
where:
Base-Base interactions energy: -124.460
where: short stacking energy: -53.883
Base-Backbone interact. energy: -0.088
local terms energy: -70.046509
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -14.534
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -11.316
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: 3
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -204.267343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.267343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.274286 (E_RNA)
where:
Base-Base interactions energy: -135.641
where: short stacking energy: -62.739
Base-Backbone interact. energy: -0.030
local terms energy: -68.603746
where:
bonds (distance) C4'-P energy: -10.814
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -3.257
tors. eta vs tors. theta energy: -18.838
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -208.456281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.465562 (E_RNA)
where:
Base-Base interactions energy: -142.031
where: short stacking energy: -65.108
Base-Backbone interact. energy: 0.507
local terms energy: -66.941409
where:
bonds (distance) C4'-P energy: -12.443
bonds (distance) P-C4' energy: -15.869
flat angles C4'-P-C4' energy: -15.149
flat angles P-C4'-P energy: -6.573
tors. eta vs tors. theta energy: -16.908
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -185.964532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.964532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.246224 (E_RNA)
where:
Base-Base interactions energy: -120.067
where: short stacking energy: -56.972
Base-Backbone interact. energy: 1.065
local terms energy: -67.244620
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -10.836
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -10.998
tors. eta vs tors. theta energy: -13.481
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -152.564021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.564021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.737565 (E_RNA)
where:
Base-Base interactions energy: -101.025
where: short stacking energy: -41.161
Base-Backbone interact. energy: -0.301
local terms energy: -51.412254
where:
bonds (distance) C4'-P energy: -12.519
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -14.167
flat angles P-C4'-P energy: -8.530
tors. eta vs tors. theta energy: -1.570
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: 1, replica: 4
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -253.096020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.369126 (E_RNA)
where:
Base-Base interactions energy: -165.000
where: short stacking energy: -80.906
Base-Backbone interact. energy: -0.233
local terms energy: -88.136047
where:
bonds (distance) C4'-P energy: -16.038
bonds (distance) P-C4' energy: -16.005
flat angles C4'-P-C4' energy: -19.072
flat angles P-C4'-P energy: -13.103
tors. eta vs tors. theta energy: -23.919
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: 8
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -245.616138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.616138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.736311 (E_RNA)
where:
Base-Base interactions energy: -152.677
where: short stacking energy: -76.196
Base-Backbone interact. energy: -0.000
local terms energy: -93.058933
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -25.163
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: 2
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -223.935008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.935008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.620453 (E_RNA)
where:
Base-Base interactions energy: -163.452
where: short stacking energy: -66.674
Base-Backbone interact. energy: -0.506
local terms energy: -67.662589
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -14.599
flat angles C4'-P-C4' energy: -15.010
flat angles P-C4'-P energy: -8.978
tors. eta vs tors. theta energy: -16.117
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -221.336731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.336731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.373489 (E_RNA)
where:
Base-Base interactions energy: -144.971
where: short stacking energy: -63.589
Base-Backbone interact. energy: -0.116
local terms energy: -76.286507
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -13.628
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -229.329742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.329742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.378664 (E_RNA)
where:
Base-Base interactions energy: -150.575
where: short stacking energy: -68.317
Base-Backbone interact. energy: -0.120
local terms energy: -78.683319
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -17.366
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -18.115
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -181.637234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.637234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.695250 (E_RNA)
where:
Base-Base interactions energy: -122.887
where: short stacking energy: -49.387
Base-Backbone interact. energy: -0.370
local terms energy: -58.438480
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -10.482
flat angles C4'-P-C4' energy: -13.624
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -6.749
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -207.445838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.445838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.850606 (E_RNA)
where:
Base-Base interactions energy: -136.384
where: short stacking energy: -60.344
Base-Backbone interact. energy: -1.314
local terms energy: -70.152327
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -17.384
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -9.629
tors. eta vs tors. theta energy: -10.570
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -158.194647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.194647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.394565 (E_RNA)
where:
Base-Base interactions energy: -102.643
where: short stacking energy: -45.567
Base-Backbone interact. energy: -0.208
local terms energy: -55.544207
where:
bonds (distance) C4'-P energy: -5.569
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -17.204
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -2.745
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: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -260.616379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.616379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.681023 (E_RNA)
where:
Base-Base interactions energy: -173.215
where: short stacking energy: -91.254
Base-Backbone interact. energy: -0.002
local terms energy: -87.463883
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -19.102
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -24.147
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -247.549388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.549388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.945141 (E_RNA)
where:
Base-Base interactions energy: -158.567
where: short stacking energy: -79.531
Base-Backbone interact. energy: -0.002
local terms energy: -89.376151
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -22.806
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -228.023510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.023510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.985526 (E_RNA)
where:
Base-Base interactions energy: -157.082
where: short stacking energy: -73.393
Base-Backbone interact. energy: -0.104
local terms energy: -78.799914
where:
bonds (distance) C4'-P energy: -13.266
bonds (distance) P-C4' energy: -19.571
flat angles C4'-P-C4' energy: -17.644
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: -14.412
Dist. restrs. and SS energy: 7.962 (S_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: 116
Temperature: 1.092857
Total energy: -216.343587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.343587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.349104 (E_RNA)
where:
Base-Base interactions energy: -140.047
where: short stacking energy: -62.473
Base-Backbone interact. energy: -0.034
local terms energy: -76.267395
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -18.252
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -13.527
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: 5, replica: 6
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -215.069598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.069598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.082914 (E_RNA)
where:
Base-Base interactions energy: -142.641
where: short stacking energy: -64.539
Base-Backbone interact. energy: -0.694
local terms energy: -71.747920
where:
bonds (distance) C4'-P energy: -12.341
bonds (distance) P-C4' energy: -14.056
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -10.167
tors. eta vs tors. theta energy: -18.777
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: 6, replica: 5
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -177.309361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.309361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.314579 (E_RNA)
where:
Base-Base interactions energy: -112.571
where: short stacking energy: -48.692
Base-Backbone interact. energy: -0.474
local terms energy: -64.270523
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: 0.194
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -178.703795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.703795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.739317 (E_RNA)
where:
Base-Base interactions energy: -119.358
where: short stacking energy: -45.495
Base-Backbone interact. energy: -0.095
local terms energy: -59.286107
where:
bonds (distance) C4'-P energy: -11.047
bonds (distance) P-C4' energy: -16.401
flat angles C4'-P-C4' energy: -16.284
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -6.965
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: 8, replica: 1
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -152.160810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.160810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.302614 (E_RNA)
where:
Base-Base interactions energy: -105.611
where: short stacking energy: -37.737
Base-Backbone interact. energy: -1.613
local terms energy: -45.078076
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -15.144
flat angles C4'-P-C4' energy: -10.052
flat angles P-C4'-P energy: -2.931
tors. eta vs tors. theta energy: -0.641
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: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -268.111043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.111043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.165474 (E_RNA)
where:
Base-Base interactions energy: -172.041
where: short stacking energy: -89.137
Base-Backbone interact. energy: -0.764
local terms energy: -95.360450
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -18.132
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -27.435
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: 4
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -236.765851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.765851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.765851 (E_RNA)
where:
Base-Base interactions energy: -150.217
where: short stacking energy: -71.977
Base-Backbone interact. energy: -0.788
local terms energy: -85.760910
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -18.455
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -19.765
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: 3, replica: 2
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -210.082783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.082783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.319369 (E_RNA)
where:
Base-Base interactions energy: -148.608
where: short stacking energy: -69.529
Base-Backbone interact. energy: -1.173
local terms energy: -67.538986
where:
bonds (distance) C4'-P energy: -10.971
bonds (distance) P-C4' energy: -18.152
flat angles C4'-P-C4' energy: -19.576
flat angles P-C4'-P energy: -10.778
tors. eta vs tors. theta energy: -8.062
Dist. restrs. and SS energy: 7.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -213.330613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.330613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.330613 (E_RNA)
where:
Base-Base interactions energy: -134.933
where: short stacking energy: -59.685
Base-Backbone interact. energy: -0.001
local terms energy: -78.396098
where:
bonds (distance) C4'-P energy: -12.877
bonds (distance) P-C4' energy: -17.608
flat angles C4'-P-C4' energy: -20.980
flat angles P-C4'-P energy: -7.824
tors. eta vs tors. theta energy: -19.107
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: 5, replica: 3
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -204.440322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.493206 (E_RNA)
where:
Base-Base interactions energy: -127.132
where: short stacking energy: -65.326
Base-Backbone interact. energy: -0.225
local terms energy: -77.135875
where:
bonds (distance) C4'-P energy: -11.510
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -12.466
tors. eta vs tors. theta energy: -16.613
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: 6, replica: 5
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -176.140673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.140673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.145892 (E_RNA)
where:
Base-Base interactions energy: -114.687
where: short stacking energy: -46.069
Base-Backbone interact. energy: -0.231
local terms energy: -61.227634
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -0.367
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -180.643204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.643204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.940303 (E_RNA)
where:
Base-Base interactions energy: -111.831
where: short stacking energy: -55.113
Base-Backbone interact. energy: -0.105
local terms energy: -69.004779
where:
bonds (distance) C4'-P energy: -10.645
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -15.410
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -13.573
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -149.687138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.687138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.704024 (E_RNA)
where:
Base-Base interactions energy: -92.770
where: short stacking energy: -34.388
Base-Backbone interact. energy: -0.207
local terms energy: -56.726893
where:
bonds (distance) C4'-P energy: -12.293
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -13.639
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -3.871
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -253.694651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.694651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.702640 (E_RNA)
where:
Base-Base interactions energy: -163.437
where: short stacking energy: -82.086
Base-Backbone interact. energy: -0.795
local terms energy: -89.470428
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -22.997
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -261.549850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.549850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.562562 (E_RNA)
where:
Base-Base interactions energy: -165.533
where: short stacking energy: -85.618
Base-Backbone interact. energy: -0.392
local terms energy: -95.637115
where:
bonds (distance) C4'-P energy: -20.126
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -20.608
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -26.363
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: 6
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -219.312670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.312670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.312670 (E_RNA)
where:
Base-Base interactions energy: -140.037
where: short stacking energy: -66.809
Base-Backbone interact. energy: -0.192
local terms energy: -79.083957
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -6.250
tors. eta vs tors. theta energy: -17.237
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: 2
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -203.509453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.509453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.233323 (E_RNA)
where:
Base-Base interactions energy: -141.124
where: short stacking energy: -57.897
Base-Backbone interact. energy: -1.129
local terms energy: -67.980015
where:
bonds (distance) C4'-P energy: -9.367
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -18.055
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -10.174
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -206.709583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.709583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.977042 (E_RNA)
where:
Base-Base interactions energy: -126.328
where: short stacking energy: -62.211
Base-Backbone interact. energy: -0.006
local terms energy: -80.643258
where:
bonds (distance) C4'-P energy: -16.183
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -19.114
flat angles P-C4'-P energy: -8.654
tors. eta vs tors. theta energy: -16.933
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: 6, replica: 5
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -173.134786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.134786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.186634 (E_RNA)
where:
Base-Base interactions energy: -113.795
where: short stacking energy: -41.110
Base-Backbone interact. energy: -0.105
local terms energy: -59.287458
where:
bonds (distance) C4'-P energy: -15.285
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -15.033
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -0.043
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: 7, replica: 7
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -221.488566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.488566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.572530 (E_RNA)
where:
Base-Base interactions energy: -149.500
where: short stacking energy: -66.572
Base-Backbone interact. energy: -0.036
local terms energy: -72.036271
where:
bonds (distance) C4'-P energy: -13.749
bonds (distance) P-C4' energy: -15.227
flat angles C4'-P-C4' energy: -12.044
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -20.187
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: 8, replica: 1
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -141.111007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.111007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.334940 (E_RNA)
where:
Base-Base interactions energy: -84.824
where: short stacking energy: -34.012
Base-Backbone interact. energy: -0.908
local terms energy: -55.603081
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -12.707
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -0.216
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -255.083498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.083498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.153717 (E_RNA)
where:
Base-Base interactions energy: -169.396
where: short stacking energy: -88.022
Base-Backbone interact. energy: -0.030
local terms energy: -85.727952
where:
bonds (distance) C4'-P energy: -15.135
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -16.245
flat angles P-C4'-P energy: -12.572
tors. eta vs tors. theta energy: -23.678
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: 6
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -219.607701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.607701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.621331 (E_RNA)
where:
Base-Base interactions energy: -144.218
where: short stacking energy: -67.090
Base-Backbone interact. energy: -0.059
local terms energy: -75.343524
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -19.719
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -228.995057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.995057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.009370 (E_RNA)
where:
Base-Base interactions energy: -154.431
where: short stacking energy: -76.279
Base-Backbone interact. energy: -0.001
local terms energy: -74.578164
where:
bonds (distance) C4'-P energy: -8.174
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -19.298
flat angles P-C4'-P energy: -8.700
tors. eta vs tors. theta energy: -20.439
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: 4, replica: 3
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -222.107147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.107147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.125132 (E_RNA)
where:
Base-Base interactions energy: -145.659
where: short stacking energy: -72.318
Base-Backbone interact. energy: -0.342
local terms energy: -76.123909
where:
bonds (distance) C4'-P energy: -15.627
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -18.777
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -197.629577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.350184 (E_RNA)
where:
Base-Base interactions energy: -150.783
where: short stacking energy: -62.545
Base-Backbone interact. energy: -0.284
local terms energy: -54.282959
where:
bonds (distance) C4'-P energy: -6.534
bonds (distance) P-C4' energy: -14.629
flat angles C4'-P-C4' energy: -15.109
flat angles P-C4'-P energy: -5.073
tors. eta vs tors. theta energy: -12.937
Dist. restrs. and SS energy: 7.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -211.448110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.448110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.454531 (E_RNA)
where:
Base-Base interactions energy: -140.763
where: short stacking energy: -59.308
Base-Backbone interact. energy: -0.160
local terms energy: -70.530884
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -11.471
flat angles C4'-P-C4' energy: -16.593
flat angles P-C4'-P energy: -9.928
tors. eta vs tors. theta energy: -16.430
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: 7, replica: 5
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -171.240138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.240138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.393013 (E_RNA)
where:
Base-Base interactions energy: -109.062
where: short stacking energy: -47.244
Base-Backbone interact. energy: -0.426
local terms energy: -61.905078
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -12.039
flat angles C4'-P-C4' energy: -17.537
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -0.914
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -151.457923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.457923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.486865 (E_RNA)
where:
Base-Base interactions energy: -92.283
where: short stacking energy: -33.665
Base-Backbone interact. energy: -0.227
local terms energy: -58.977024
where:
bonds (distance) C4'-P energy: -13.662
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -11.237
flat angles P-C4'-P energy: -10.759
tors. eta vs tors. theta energy: -3.695
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: 1, replica: 4
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -256.537676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.537676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.827704 (E_RNA)
where:
Base-Base interactions energy: -168.623
where: short stacking energy: -84.742
Base-Backbone interact. energy: -0.327
local terms energy: -87.878150
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -24.349
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -222.327490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.327490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.333746 (E_RNA)
where:
Base-Base interactions energy: -144.861
where: short stacking energy: -65.407
Base-Backbone interact. energy: -0.110
local terms energy: -77.362601
where:
bonds (distance) C4'-P energy: -14.255
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -15.607
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -19.713
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: 3, replica: 3
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -209.364430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.364430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.364430 (E_RNA)
where:
Base-Base interactions energy: -136.773
where: short stacking energy: -61.251
Base-Backbone interact. energy: -0.315
local terms energy: -72.276500
where:
bonds (distance) C4'-P energy: -12.847
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -12.812
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: 8
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -237.305907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.305907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.375128 (E_RNA)
where:
Base-Base interactions energy: -152.074
where: short stacking energy: -75.156
Base-Backbone interact. energy: -0.725
local terms energy: -84.576055
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -13.389
flat angles C4'-P-C4' energy: -19.161
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -17.150
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: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -220.599671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.599671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.719964 (E_RNA)
where:
Base-Base interactions energy: -139.312
where: short stacking energy: -69.765
Base-Backbone interact. energy: -0.005
local terms energy: -81.402682
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -10.617
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -19.377
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -206.633597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.633597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.117102 (E_RNA)
where:
Base-Base interactions energy: -142.885
where: short stacking energy: -55.380
Base-Backbone interact. energy: -1.134
local terms energy: -70.098085
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -18.861
flat angles P-C4'-P energy: -11.096
tors. eta vs tors. theta energy: -10.268
Dist. restrs. and SS energy: 7.484 (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: 1
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -164.241400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.241400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.739538 (E_RNA)
where:
Base-Base interactions energy: -113.637
where: short stacking energy: -50.913
Base-Backbone interact. energy: 0.414
local terms energy: -51.516514
where:
bonds (distance) C4'-P energy: -9.476
bonds (distance) P-C4' energy: -11.344
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -5.832
tors. eta vs tors. theta energy: -8.390
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -175.191032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.191032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.556598 (E_RNA)
where:
Base-Base interactions energy: -111.857
where: short stacking energy: -44.772
Base-Backbone interact. energy: -0.264
local terms energy: -63.435151
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -7.874
tors. eta vs tors. theta energy: -6.827
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -260.835808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.835808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.923981 (E_RNA)
where:
Base-Base interactions energy: -173.904
where: short stacking energy: -91.744
Base-Backbone interact. energy: -0.008
local terms energy: -87.011496
where:
bonds (distance) C4'-P energy: -15.853
bonds (distance) P-C4' energy: -14.137
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -23.670
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: 121
Temperature: 0.964286
Total energy: -234.549583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.730261 (E_RNA)
where:
Base-Base interactions energy: -151.315
where: short stacking energy: -75.575
Base-Backbone interact. energy: -0.921
local terms energy: -82.494472
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -15.106
flat angles C4'-P-C4' energy: -16.770
flat angles P-C4'-P energy: -12.538
tors. eta vs tors. theta energy: -23.734
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: 121
Temperature: 1.028571
Total energy: -230.660320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.696028 (E_RNA)
where:
Base-Base interactions energy: -152.564
where: short stacking energy: -71.155
Base-Backbone interact. energy: -0.190
local terms energy: -77.942021
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -17.243
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -15.644
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: 4, replica: 8
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -230.921661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.921661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.957157 (E_RNA)
where:
Base-Base interactions energy: -161.408
where: short stacking energy: -80.066
Base-Backbone interact. energy: -0.020
local terms energy: -69.529035
where:
bonds (distance) C4'-P energy: -9.936
bonds (distance) P-C4' energy: -14.952
flat angles C4'-P-C4' energy: -11.419
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -24.107
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: 5, replica: 7
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -205.411929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.411929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.496711 (E_RNA)
where:
Base-Base interactions energy: -138.713
where: short stacking energy: -57.581
Base-Backbone interact. energy: -0.024
local terms energy: -66.760261
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -8.719
flat angles C4'-P-C4' energy: -17.673
flat angles P-C4'-P energy: -7.935
tors. eta vs tors. theta energy: -15.289
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -180.722350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.722350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.715627 (E_RNA)
where:
Base-Base interactions energy: -124.550
where: short stacking energy: -58.287
Base-Backbone interact. energy: -0.584
local terms energy: -63.581355
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -4.743
Dist. restrs. and SS energy: 7.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -166.471411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.471411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.581229 (E_RNA)
where:
Base-Base interactions energy: -103.271
where: short stacking energy: -43.480
Base-Backbone interact. energy: -0.322
local terms energy: -62.988942
where:
bonds (distance) C4'-P energy: -16.171
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -14.778
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -1.757
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -166.890802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.890802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.938226 (E_RNA)
where:
Base-Base interactions energy: -109.191
where: short stacking energy: -46.981
Base-Backbone interact. energy: -0.190
local terms energy: -57.557256
where:
bonds (distance) C4'-P energy: -13.273
bonds (distance) P-C4' energy: -13.181
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -7.341
tors. eta vs tors. theta energy: -8.198
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: 1, replica: 4
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -267.117178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.117178 (E_RNA)
where:
Base-Base interactions energy: -174.040
where: short stacking energy: -85.754
Base-Backbone interact. energy: -0.003
local terms energy: -93.073852
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -25.565
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: 3
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -220.514268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.514268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.620243 (E_RNA)
where:
Base-Base interactions energy: -145.048
where: short stacking energy: -76.040
Base-Backbone interact. energy: -0.011
local terms energy: -75.561869
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -20.628
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: 8
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -241.028927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.028927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.057141 (E_RNA)
where:
Base-Base interactions energy: -153.578
where: short stacking energy: -71.507
Base-Backbone interact. energy: 0.146
local terms energy: -87.624913
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -18.856
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -23.534
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -214.870182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.898864 (E_RNA)
where:
Base-Base interactions energy: -148.107
where: short stacking energy: -66.732
Base-Backbone interact. energy: -0.222
local terms energy: -66.570128
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -12.221
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -16.666
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -172.020540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.020540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.020187 (E_RNA)
where:
Base-Base interactions energy: -120.647
where: short stacking energy: -48.117
Base-Backbone interact. energy: -0.451
local terms energy: -58.921902
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -14.355
flat angles C4'-P-C4' energy: -10.369
flat angles P-C4'-P energy: -8.509
tors. eta vs tors. theta energy: -7.911
Dist. restrs. and SS energy: 8.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -182.782817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.132223 (E_RNA)
where:
Base-Base interactions energy: -119.809
where: short stacking energy: -47.237
Base-Backbone interact. energy: -0.787
local terms energy: -62.536246
where:
bonds (distance) C4'-P energy: -10.675
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -11.680
tors. eta vs tors. theta energy: -8.002
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -167.554869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.554869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.620168 (E_RNA)
where:
Base-Base interactions energy: -109.489
where: short stacking energy: -43.776
Base-Backbone interact. energy: 0.127
local terms energy: -58.257850
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -1.766
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: 8, replica: 1
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -159.302011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.302011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.617813 (E_RNA)
where:
Base-Base interactions energy: -99.951
where: short stacking energy: -41.608
Base-Backbone interact. energy: -0.364
local terms energy: -59.303335
where:
bonds (distance) C4'-P energy: -13.570
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -15.336
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -2.467
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -254.591343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.591343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.654465 (E_RNA)
where:
Base-Base interactions energy: -165.948
where: short stacking energy: -84.072
Base-Backbone interact. energy: -0.007
local terms energy: -88.699949
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -12.014
tors. eta vs tors. theta energy: -24.801
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -250.595317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.595317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.597833 (E_RNA)
where:
Base-Base interactions energy: -165.868
where: short stacking energy: -76.797
Base-Backbone interact. energy: -0.020
local terms energy: -84.710350
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -17.582
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -22.749
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -213.631198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.700252 (E_RNA)
where:
Base-Base interactions energy: -133.127
where: short stacking energy: -57.853
Base-Backbone interact. energy: -0.230
local terms energy: -80.343784
where:
bonds (distance) C4'-P energy: -17.594
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -20.147
flat angles P-C4'-P energy: -12.566
tors. eta vs tors. theta energy: -12.413
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: 4, replica: 6
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -221.276423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.276423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.311042 (E_RNA)
where:
Base-Base interactions energy: -147.508
where: short stacking energy: -65.061
Base-Backbone interact. energy: -0.350
local terms energy: -73.453189
where:
bonds (distance) C4'-P energy: -13.172
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -12.149
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: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -171.586319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.586319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.637743 (E_RNA)
where:
Base-Base interactions energy: -111.008
where: short stacking energy: -45.908
Base-Backbone interact. energy: 0.873
local terms energy: -68.502737
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -13.174
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -10.576
tors. eta vs tors. theta energy: -7.298
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -178.915854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.915854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.973600 (E_RNA)
where:
Base-Base interactions energy: -110.965
where: short stacking energy: -45.628
Base-Backbone interact. energy: -0.132
local terms energy: -67.876363
where:
bonds (distance) C4'-P energy: -11.487
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -6.285
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -162.883733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.883733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.104499 (E_RNA)
where:
Base-Base interactions energy: -99.300
where: short stacking energy: -45.020
Base-Backbone interact. energy: -0.163
local terms energy: -63.641312
where:
bonds (distance) C4'-P energy: -18.870
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -14.926
flat angles P-C4'-P energy: -8.894
tors. eta vs tors. theta energy: -6.168
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: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -158.576090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.576090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.755052 (E_RNA)
where:
Base-Base interactions energy: -101.554
where: short stacking energy: -40.712
Base-Backbone interact. energy: -0.266
local terms energy: -56.935211
where:
bonds (distance) C4'-P energy: -12.644
bonds (distance) P-C4' energy: -10.303
flat angles C4'-P-C4' energy: -12.880
flat angles P-C4'-P energy: -15.136
tors. eta vs tors. theta energy: -5.972
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -261.712048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.712048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.771156 (E_RNA)
where:
Base-Base interactions energy: -163.381
where: short stacking energy: -87.718
Base-Backbone interact. energy: -0.018
local terms energy: -98.372672
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -20.732
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -27.643
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -254.840302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.840302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.913005 (E_RNA)
where:
Base-Base interactions energy: -160.737
where: short stacking energy: -81.798
Base-Backbone interact. energy: -0.527
local terms energy: -93.648765
where:
bonds (distance) C4'-P energy: -14.081
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -13.982
tors. eta vs tors. theta energy: -26.920
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: 6
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -224.646775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.646775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.804034 (E_RNA)
where:
Base-Base interactions energy: -153.112
where: short stacking energy: -72.855
Base-Backbone interact. energy: 1.043
local terms energy: -72.735440
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -12.822
flat angles P-C4'-P energy: -6.503
tors. eta vs tors. theta energy: -19.150
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: 3
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -194.584490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.584490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.722885 (E_RNA)
where:
Base-Base interactions energy: -123.734
where: short stacking energy: -54.266
Base-Backbone interact. energy: -0.132
local terms energy: -70.857742
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -14.674
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -10.339
tors. eta vs tors. theta energy: -12.348
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -179.464789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.464789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.649958 (E_RNA)
where:
Base-Base interactions energy: -108.444
where: short stacking energy: -55.492
Base-Backbone interact. energy: -0.243
local terms energy: -70.963624
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -12.093
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -12.948
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: 2
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -159.836448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.836448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.429999 (E_RNA)
where:
Base-Base interactions energy: -110.505
where: short stacking energy: -41.296
Base-Backbone interact. energy: -0.672
local terms energy: -57.253673
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -9.783
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -3.857
Dist. restrs. and SS energy: 8.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -159.866701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.866701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.866701 (E_RNA)
where:
Base-Base interactions energy: -108.718
where: short stacking energy: -53.178
Base-Backbone interact. energy: -0.826
local terms energy: -50.323224
where:
bonds (distance) C4'-P energy: -10.583
bonds (distance) P-C4' energy: -10.937
flat angles C4'-P-C4' energy: -11.684
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -8.131
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: 8, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -163.500804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.500804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.512886 (E_RNA)
where:
Base-Base interactions energy: -101.390
where: short stacking energy: -33.326
Base-Backbone interact. energy: -0.162
local terms energy: -61.960565
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -7.998
tors. eta vs tors. theta energy: -4.363
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: 1, replica: 8
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -259.604434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.604434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.673639 (E_RNA)
where:
Base-Base interactions energy: -169.208
where: short stacking energy: -83.099
Base-Backbone interact. energy: -0.003
local terms energy: -90.462975
where:
bonds (distance) C4'-P energy: -12.346
bonds (distance) P-C4' energy: -16.673
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -26.163
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -250.884772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.884772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.885298 (E_RNA)
where:
Base-Base interactions energy: -160.056
where: short stacking energy: -76.004
Base-Backbone interact. energy: -0.146
local terms energy: -90.682679
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -8.630
tors. eta vs tors. theta energy: -25.376
Dist. restrs. and SS energy: 0.001 (S_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: 125
Temperature: 1.028571
Total energy: -226.756154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.756154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.787740 (E_RNA)
where:
Base-Base interactions energy: -156.406
where: short stacking energy: -72.095
Base-Backbone interact. energy: -0.146
local terms energy: -70.235755
where:
bonds (distance) C4'-P energy: -12.734
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -12.302
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -17.193
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -193.826460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.826460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.934043 (E_RNA)
where:
Base-Base interactions energy: -124.916
where: short stacking energy: -46.545
Base-Backbone interact. energy: -0.103
local terms energy: -68.914837
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -19.010
flat angles C4'-P-C4' energy: -14.227
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -6.913
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: 5, replica: 7
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -187.167320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.167320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.516461 (E_RNA)
where:
Base-Base interactions energy: -122.486
where: short stacking energy: -52.478
Base-Backbone interact. energy: 0.113
local terms energy: -65.142999
where:
bonds (distance) C4'-P energy: -16.179
bonds (distance) P-C4' energy: -12.872
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -10.013
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -176.192344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.192344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.270983 (E_RNA)
where:
Base-Base interactions energy: -109.018
where: short stacking energy: -49.481
Base-Backbone interact. energy: 4.400
local terms energy: -71.652723
where:
bonds (distance) C4'-P energy: -18.741
bonds (distance) P-C4' energy: -19.777
flat angles C4'-P-C4' energy: -17.472
flat angles P-C4'-P energy: -9.445
tors. eta vs tors. theta energy: -6.218
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: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -157.628649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.628649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.612720 (E_RNA)
where:
Base-Base interactions energy: -109.580
where: short stacking energy: -43.841
Base-Backbone interact. energy: -0.914
local terms energy: -55.118086
where:
bonds (distance) C4'-P energy: -11.713
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -5.523
tors. eta vs tors. theta energy: -6.976
Dist. restrs. and SS energy: 7.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -163.536957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.536957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.700910 (E_RNA)
where:
Base-Base interactions energy: -106.704
where: short stacking energy: -45.209
Base-Backbone interact. energy: -0.128
local terms energy: -56.868434
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -14.719
flat angles C4'-P-C4' energy: -12.477
flat angles P-C4'-P energy: -4.065
tors. eta vs tors. theta energy: -10.032
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: 1, replica: 4
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -268.077286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.077286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.186328 (E_RNA)
where:
Base-Base interactions energy: -167.485
where: short stacking energy: -83.536
Base-Backbone interact. energy: -0.065
local terms energy: -100.636873
where:
bonds (distance) C4'-P energy: -18.456
bonds (distance) P-C4' energy: -19.988
flat angles C4'-P-C4' energy: -20.068
flat angles P-C4'-P energy: -16.148
tors. eta vs tors. theta energy: -25.977
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -255.419424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.529590 (E_RNA)
where:
Base-Base interactions energy: -165.008
where: short stacking energy: -86.776
Base-Backbone interact. energy: -0.046
local terms energy: -90.475080
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -14.924
flat angles C4'-P-C4' energy: -20.453
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -26.128
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -220.208655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.208655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.450279 (E_RNA)
where:
Base-Base interactions energy: -141.748
where: short stacking energy: -65.138
Base-Backbone interact. energy: -0.509
local terms energy: -78.192761
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -16.557
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -13.664
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -199.969354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.969354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.970865 (E_RNA)
where:
Base-Base interactions energy: -126.204
where: short stacking energy: -57.588
Base-Backbone interact. energy: 0.148
local terms energy: -73.915550
where:
bonds (distance) C4'-P energy: -14.598
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -12.228
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: 7
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -202.178642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.178642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.502207 (E_RNA)
where:
Base-Base interactions energy: -127.382
where: short stacking energy: -57.119
Base-Backbone interact. energy: -0.180
local terms energy: -74.940477
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -17.621
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -14.896
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -170.582137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.582137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.920995 (E_RNA)
where:
Base-Base interactions energy: -103.448
where: short stacking energy: -41.264
Base-Backbone interact. energy: -0.073
local terms energy: -67.399974
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -18.000
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -7.704
tors. eta vs tors. theta energy: -8.410
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -173.165365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.165365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.233290 (E_RNA)
where:
Base-Base interactions energy: -110.375
where: short stacking energy: -42.632
Base-Backbone interact. energy: 0.027
local terms energy: -62.884982
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -12.491
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -7.801
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: 8, replica: 2
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -142.743502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.743502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.784172 (E_RNA)
where:
Base-Base interactions energy: -100.382
where: short stacking energy: -49.387
Base-Backbone interact. energy: -0.569
local terms energy: -51.833041
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -8.952
flat angles P-C4'-P energy: -6.362
tors. eta vs tors. theta energy: -4.908
Dist. restrs. and SS energy: 10.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -256.677130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.677130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.830808 (E_RNA)
where:
Base-Base interactions energy: -167.643
where: short stacking energy: -85.761
Base-Backbone interact. energy: -0.807
local terms energy: -88.381140
where:
bonds (distance) C4'-P energy: -10.512
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -19.547
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -27.468
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -249.825843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.825843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.841506 (E_RNA)
where:
Base-Base interactions energy: -164.390
where: short stacking energy: -86.952
Base-Backbone interact. energy: 0.059
local terms energy: -85.510670
where:
bonds (distance) C4'-P energy: -14.781
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -18.828
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -21.481
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: 127
Temperature: 1.028571
Total energy: -227.139897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.234812 (E_RNA)
where:
Base-Base interactions energy: -151.564
where: short stacking energy: -73.207
Base-Backbone interact. energy: -0.257
local terms energy: -75.413614
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: -16.084
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -221.946034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.946034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.325828 (E_RNA)
where:
Base-Base interactions energy: -137.047
where: short stacking energy: -73.472
Base-Backbone interact. energy: 0.728
local terms energy: -86.007585
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -24.549
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -191.238064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.238064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.274855 (E_RNA)
where:
Base-Base interactions energy: -127.650
where: short stacking energy: -57.009
Base-Backbone interact. energy: -0.235
local terms energy: -63.390017
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -10.034
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -12.601
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: 6, replica: 5
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -182.363898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.659731 (E_RNA)
where:
Base-Base interactions energy: -122.527
where: short stacking energy: -52.535
Base-Backbone interact. energy: -0.280
local terms energy: -59.852681
where:
bonds (distance) C4'-P energy: -15.326
bonds (distance) P-C4' energy: -14.033
flat angles C4'-P-C4' energy: -10.684
flat angles P-C4'-P energy: -12.748
tors. eta vs tors. theta energy: -7.061
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: 1
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -177.919929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.919929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.988401 (E_RNA)
where:
Base-Base interactions energy: -112.085
where: short stacking energy: -49.997
Base-Backbone interact. energy: -0.165
local terms energy: -65.738377
where:
bonds (distance) C4'-P energy: -15.566
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -11.945
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -10.102
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -101.256366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.256366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.409050 (E_RNA)
where:
Base-Base interactions energy: -66.437
where: short stacking energy: -27.514
Base-Backbone interact. energy: -0.338
local terms energy: -50.633800
where:
bonds (distance) C4'-P energy: -9.635
bonds (distance) P-C4' energy: -13.956
flat angles C4'-P-C4' energy: -11.601
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -7.147
Dist. restrs. and SS energy: 16.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -258.401905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.401905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.433658 (E_RNA)
where:
Base-Base interactions energy: -167.168
where: short stacking energy: -83.277
Base-Backbone interact. energy: -0.088
local terms energy: -91.177060
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -23.074
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -244.783207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.783207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.792558 (E_RNA)
where:
Base-Base interactions energy: -165.909
where: short stacking energy: -79.483
Base-Backbone interact. energy: 0.647
local terms energy: -79.531418
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: -20.984
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -230.107516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.107516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.402905 (E_RNA)
where:
Base-Base interactions energy: -153.210
where: short stacking energy: -75.134
Base-Backbone interact. energy: -0.035
local terms energy: -77.157792
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -18.262
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -199.569136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.947446 (E_RNA)
where:
Base-Base interactions energy: -122.303
where: short stacking energy: -63.033
Base-Backbone interact. energy: -0.365
local terms energy: -77.278883
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -17.186
flat angles C4'-P-C4' energy: -17.728
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -12.392
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -198.189052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.189052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.738138 (E_RNA)
where:
Base-Base interactions energy: -121.619
where: short stacking energy: -62.749
Base-Backbone interact. energy: -0.225
local terms energy: -76.894434
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -14.571
flat angles P-C4'-P energy: -13.052
tors. eta vs tors. theta energy: -15.052
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -186.925719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.035042 (E_RNA)
where:
Base-Base interactions energy: -121.011
where: short stacking energy: -55.769
Base-Backbone interact. energy: -0.689
local terms energy: -65.335174
where:
bonds (distance) C4'-P energy: -13.699
bonds (distance) P-C4' energy: -12.447
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -8.539
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: 7, replica: 1
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -154.835384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.835384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.017646 (E_RNA)
where:
Base-Base interactions energy: -100.155
where: short stacking energy: -48.213
Base-Backbone interact. energy: 2.275
local terms energy: -57.137754
where:
bonds (distance) C4'-P energy: -12.655
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -12.429
flat angles P-C4'-P energy: -10.100
tors. eta vs tors. theta energy: -4.953
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -128.287132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.287132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.384545 (E_RNA)
where:
Base-Base interactions energy: -81.997
where: short stacking energy: -35.301
Base-Backbone interact. energy: -0.596
local terms energy: -55.791563
where:
bonds (distance) C4'-P energy: -19.298
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -9.563
flat angles P-C4'-P energy: -7.223
tors. eta vs tors. theta energy: -1.636
Dist. restrs. and SS energy: 10.097 (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: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -262.539315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.539315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.539369 (E_RNA)
where:
Base-Base interactions energy: -170.402
where: short stacking energy: -84.912
Base-Backbone interact. energy: -0.704
local terms energy: -91.434007
where:
bonds (distance) C4'-P energy: -14.934
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -24.046
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: 129
Temperature: 0.964286
Total energy: -230.086527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.086527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.415841 (E_RNA)
where:
Base-Base interactions energy: -146.649
where: short stacking energy: -72.119
Base-Backbone interact. energy: -0.024
local terms energy: -83.743394
where:
bonds (distance) C4'-P energy: -16.556
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -19.208
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -18.525
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -245.104044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.104044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.126785 (E_RNA)
where:
Base-Base interactions energy: -158.184
where: short stacking energy: -68.870
Base-Backbone interact. energy: 0.869
local terms energy: -87.811803
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -20.059
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: 3
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -210.108266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.108266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.139846 (E_RNA)
where:
Base-Base interactions energy: -128.716
where: short stacking energy: -60.042
Base-Backbone interact. energy: -0.177
local terms energy: -81.246610
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -11.895
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -207.704876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.704876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.729455 (E_RNA)
where:
Base-Base interactions energy: -138.164
where: short stacking energy: -63.051
Base-Backbone interact. energy: -0.096
local terms energy: -69.469404
where:
bonds (distance) C4'-P energy: -10.884
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -16.499
flat angles P-C4'-P energy: -7.712
tors. eta vs tors. theta energy: -14.994
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: 6, replica: 1
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -150.175580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.175580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.341348 (E_RNA)
where:
Base-Base interactions energy: -102.921
where: short stacking energy: -45.309
Base-Backbone interact. energy: -0.374
local terms energy: -47.046937
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -10.439
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -7.247
tors. eta vs tors. theta energy: -0.666
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: 7, replica: 5
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -166.240164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.240164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.301482 (E_RNA)
where:
Base-Base interactions energy: -113.737
where: short stacking energy: -49.181
Base-Backbone interact. energy: 0.253
local terms energy: -52.817909
where:
bonds (distance) C4'-P energy: -12.831
bonds (distance) P-C4' energy: -12.078
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -3.987
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: 2
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -129.455062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.455062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.027783 (E_RNA)
where:
Base-Base interactions energy: -87.062
where: short stacking energy: -36.024
Base-Backbone interact. energy: -0.645
local terms energy: -52.320517
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -11.755
flat angles P-C4'-P energy: -3.414
tors. eta vs tors. theta energy: -3.138
Dist. restrs. and SS energy: 10.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -260.165132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.165132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.181082 (E_RNA)
where:
Base-Base interactions energy: -166.530
where: short stacking energy: -86.330
Base-Backbone interact. energy: -0.170
local terms energy: -93.481022
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -18.614
flat angles P-C4'-P energy: -10.856
tors. eta vs tors. theta energy: -26.164
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -218.055985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.055985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.114112 (E_RNA)
where:
Base-Base interactions energy: -141.706
where: short stacking energy: -64.989
Base-Backbone interact. energy: -0.711
local terms energy: -75.696864
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -18.395
flat angles P-C4'-P energy: -10.272
tors. eta vs tors. theta energy: -15.023
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: 3
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -198.641086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.642621 (E_RNA)
where:
Base-Base interactions energy: -126.802
where: short stacking energy: -57.376
Base-Backbone interact. energy: -0.060
local terms energy: -71.780872
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -17.609
flat angles C4'-P-C4' energy: -15.658
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -13.711
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: 4, replica: 8
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -229.013599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.013599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.050600 (E_RNA)
where:
Base-Base interactions energy: -149.790
where: short stacking energy: -69.575
Base-Backbone interact. energy: 3.269
local terms energy: -82.529123
where:
bonds (distance) C4'-P energy: -15.470
bonds (distance) P-C4' energy: -13.577
flat angles C4'-P-C4' energy: -16.891
flat angles P-C4'-P energy: -12.114
tors. eta vs tors. theta energy: -24.477
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -189.215756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.215756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.376253 (E_RNA)
where:
Base-Base interactions energy: -122.519
where: short stacking energy: -55.434
Base-Backbone interact. energy: 0.242
local terms energy: -67.098680
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -15.763
flat angles P-C4'-P energy: -8.284
tors. eta vs tors. theta energy: -15.149
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: 1
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -177.453545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.453545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.517478 (E_RNA)
where:
Base-Base interactions energy: -116.041
where: short stacking energy: -42.817
Base-Backbone interact. energy: -1.098
local terms energy: -60.379457
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -3.776
tors. eta vs tors. theta energy: -1.779
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -163.025604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.025604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.238407 (E_RNA)
where:
Base-Base interactions energy: -107.652
where: short stacking energy: -41.181
Base-Backbone interact. energy: -0.484
local terms energy: -55.102431
where:
bonds (distance) C4'-P energy: -11.295
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -2.950
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: 2
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -144.129405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.129405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.368043 (E_RNA)
where:
Base-Base interactions energy: -90.295
where: short stacking energy: -44.064
Base-Backbone interact. energy: -0.280
local terms energy: -63.792659
where:
bonds (distance) C4'-P energy: -17.090
bonds (distance) P-C4' energy: -14.990
flat angles C4'-P-C4' energy: -10.131
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -9.286
Dist. restrs. and SS energy: 10.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -261.617303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.658649 (E_RNA)
where:
Base-Base interactions energy: -165.929
where: short stacking energy: -83.148
Base-Backbone interact. energy: -0.027
local terms energy: -95.702997
where:
bonds (distance) C4'-P energy: -18.399
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -19.029
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -28.093
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: 6
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -214.867024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.867024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.987367 (E_RNA)
where:
Base-Base interactions energy: -146.721
where: short stacking energy: -61.712
Base-Backbone interact. energy: -0.693
local terms energy: -67.573995
where:
bonds (distance) C4'-P energy: -11.983
bonds (distance) P-C4' energy: -11.251
flat angles C4'-P-C4' energy: -15.989
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -17.450
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -189.360999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.360999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.425345 (E_RNA)
where:
Base-Base interactions energy: -120.354
where: short stacking energy: -51.934
Base-Backbone interact. energy: -0.224
local terms energy: -68.847372
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -13.220
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -8.151
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -222.010613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.010613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.010613 (E_RNA)
where:
Base-Base interactions energy: -142.764
where: short stacking energy: -67.528
Base-Backbone interact. energy: -0.097
local terms energy: -79.149449
where:
bonds (distance) C4'-P energy: -16.577
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -12.436
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -20.794
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: 5, replica: 7
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -209.245992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.245992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.271965 (E_RNA)
where:
Base-Base interactions energy: -131.983
where: short stacking energy: -65.786
Base-Backbone interact. energy: -0.356
local terms energy: -76.932629
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -16.416
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -17.986
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: 6, replica: 5
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -178.036088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.071828 (E_RNA)
where:
Base-Base interactions energy: -111.104
where: short stacking energy: -43.099
Base-Backbone interact. energy: -0.937
local terms energy: -66.030614
where:
bonds (distance) C4'-P energy: -7.945
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -18.604
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -7.761
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: 7, replica: 1
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -176.090455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.090455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.120929 (E_RNA)
where:
Base-Base interactions energy: -111.899
where: short stacking energy: -52.176
Base-Backbone interact. energy: 1.267
local terms energy: -65.489436
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -11.419
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -12.200
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -135.726477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.726477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.568924 (E_RNA)
where:
Base-Base interactions energy: -89.851
where: short stacking energy: -42.045
Base-Backbone interact. energy: -0.489
local terms energy: -59.229488
where:
bonds (distance) C4'-P energy: -12.975
bonds (distance) P-C4' energy: -12.325
flat angles C4'-P-C4' energy: -12.483
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -7.364
Dist. restrs. and SS energy: 13.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -260.453237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.453237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.453237 (E_RNA)
where:
Base-Base interactions energy: -171.855
where: short stacking energy: -87.032
Base-Backbone interact. energy: -0.007
local terms energy: -88.591493
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -18.096
flat angles C4'-P-C4' energy: -19.880
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -26.836
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: 132
Temperature: 0.964286
Total energy: -222.717758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.733465 (E_RNA)
where:
Base-Base interactions energy: -148.044
where: short stacking energy: -69.409
Base-Backbone interact. energy: -0.335
local terms energy: -74.354190
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -11.644
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -16.868
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: 8
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -238.436165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.436165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.545087 (E_RNA)
where:
Base-Base interactions energy: -155.079
where: short stacking energy: -77.018
Base-Backbone interact. energy: -0.560
local terms energy: -82.906017
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -17.447
flat angles C4'-P-C4' energy: -19.906
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -22.186
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -195.016782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.016782 (E_RNA)
where:
Base-Base interactions energy: -132.500
where: short stacking energy: -57.159
Base-Backbone interact. energy: 1.382
local terms energy: -63.899209
where:
bonds (distance) C4'-P energy: -12.614
bonds (distance) P-C4' energy: -12.319
flat angles C4'-P-C4' energy: -15.785
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -8.375
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: 5, replica: 5
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -175.406585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.406585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.458800 (E_RNA)
where:
Base-Base interactions energy: -105.819
where: short stacking energy: -44.037
Base-Backbone interact. energy: -0.340
local terms energy: -69.299189
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -20.821
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -5.855
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -203.130511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.130511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.227686 (E_RNA)
where:
Base-Base interactions energy: -135.759
where: short stacking energy: -63.640
Base-Backbone interact. energy: -0.153
local terms energy: -67.315113
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -15.158
flat angles C4'-P-C4' energy: -13.864
flat angles P-C4'-P energy: -9.213
tors. eta vs tors. theta energy: -15.528
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -165.927204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.927204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.947225 (E_RNA)
where:
Base-Base interactions energy: -109.296
where: short stacking energy: -42.643
Base-Backbone interact. energy: -0.012
local terms energy: -56.638298
where:
bonds (distance) C4'-P energy: -15.251
bonds (distance) P-C4' energy: -16.308
flat angles C4'-P-C4' energy: -9.628
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -7.056
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: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -141.859928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.859928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.990223 (E_RNA)
where:
Base-Base interactions energy: -91.734
where: short stacking energy: -35.798
Base-Backbone interact. energy: 1.598
local terms energy: -60.854253
where:
bonds (distance) C4'-P energy: -13.451
bonds (distance) P-C4' energy: -18.510
flat angles C4'-P-C4' energy: -11.534
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -8.015
Dist. restrs. and SS energy: 9.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -260.441530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.441530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.473438 (E_RNA)
where:
Base-Base interactions energy: -167.086
where: short stacking energy: -80.698
Base-Backbone interact. energy: -0.122
local terms energy: -93.264692
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -24.635
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -252.894357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.894357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.934671 (E_RNA)
where:
Base-Base interactions energy: -163.113
where: short stacking energy: -79.966
Base-Backbone interact. energy: -0.103
local terms energy: -89.718404
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -12.190
tors. eta vs tors. theta energy: -24.433
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -214.484286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.484286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.571361 (E_RNA)
where:
Base-Base interactions energy: -141.569
where: short stacking energy: -63.746
Base-Backbone interact. energy: -0.182
local terms energy: -72.820656
where:
bonds (distance) C4'-P energy: -10.608
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -11.514
tors. eta vs tors. theta energy: -17.000
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -184.972168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.972168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.981686 (E_RNA)
where:
Base-Base interactions energy: -122.255
where: short stacking energy: -49.511
Base-Backbone interact. energy: -0.337
local terms energy: -62.389246
where:
bonds (distance) C4'-P energy: -12.342
bonds (distance) P-C4' energy: -18.292
flat angles C4'-P-C4' energy: -13.870
flat angles P-C4'-P energy: -10.812
tors. eta vs tors. theta energy: -7.074
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -198.150076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.150076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.165134 (E_RNA)
where:
Base-Base interactions energy: -130.764
where: short stacking energy: -57.407
Base-Backbone interact. energy: -0.378
local terms energy: -67.022873
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -14.054
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -8.809
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: 1
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -172.491832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.491832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.574810 (E_RNA)
where:
Base-Base interactions energy: -111.211
where: short stacking energy: -53.027
Base-Backbone interact. energy: -0.161
local terms energy: -61.202994
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -14.208
flat angles C4'-P-C4' energy: -12.533
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: -9.894
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -184.572930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.572930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.757969 (E_RNA)
where:
Base-Base interactions energy: -117.945
where: short stacking energy: -53.807
Base-Backbone interact. energy: 0.388
local terms energy: -67.201060
where:
bonds (distance) C4'-P energy: -8.657
bonds (distance) P-C4' energy: -18.671
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -12.570
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -146.680042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.680042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.035303 (E_RNA)
where:
Base-Base interactions energy: -103.180
where: short stacking energy: -39.489
Base-Backbone interact. energy: -0.222
local terms energy: -55.633168
where:
bonds (distance) C4'-P energy: -8.135
bonds (distance) P-C4' energy: -16.944
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -7.424
tors. eta vs tors. theta energy: -5.295
Dist. restrs. and SS energy: 12.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -253.624841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.624841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.629473 (E_RNA)
where:
Base-Base interactions energy: -166.547
where: short stacking energy: -77.494
Base-Backbone interact. energy: 1.734
local terms energy: -88.816998
where:
bonds (distance) C4'-P energy: -19.185
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -14.323
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -24.233
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -249.834385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.834385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.945333 (E_RNA)
where:
Base-Base interactions energy: -159.654
where: short stacking energy: -76.041
Base-Backbone interact. energy: -0.244
local terms energy: -90.047455
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -19.497
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -24.766
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -181.197853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.197853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.223829 (E_RNA)
where:
Base-Base interactions energy: -119.381
where: short stacking energy: -48.723
Base-Backbone interact. energy: -0.547
local terms energy: -61.295931
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -6.238
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -207.382857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.382857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.403685 (E_RNA)
where:
Base-Base interactions energy: -133.258
where: short stacking energy: -56.299
Base-Backbone interact. energy: 0.446
local terms energy: -74.591779
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -11.017
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: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -178.430808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.540798 (E_RNA)
where:
Base-Base interactions energy: -113.439
where: short stacking energy: -52.325
Base-Backbone interact. energy: -0.506
local terms energy: -64.596312
where:
bonds (distance) C4'-P energy: -7.283
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -18.255
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -12.492
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -186.974955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.974955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.125098 (E_RNA)
where:
Base-Base interactions energy: -121.528
where: short stacking energy: -54.498
Base-Backbone interact. energy: -0.187
local terms energy: -65.410039
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -13.867
flat angles C4'-P-C4' energy: -13.530
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -12.453
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: 134
Temperature: 1.285714
Total energy: -183.116114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.116114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.228071 (E_RNA)
where:
Base-Base interactions energy: -123.922
where: short stacking energy: -60.215
Base-Backbone interact. energy: -0.261
local terms energy: -59.044617
where:
bonds (distance) C4'-P energy: -9.236
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -14.894
flat angles P-C4'-P energy: -6.008
tors. eta vs tors. theta energy: -11.947
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: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -127.271238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.082349 (E_RNA)
where:
Base-Base interactions energy: -85.742
where: short stacking energy: -34.122
Base-Backbone interact. energy: -0.212
local terms energy: -51.129078
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -9.687
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -2.898
Dist. restrs. and SS energy: 9.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -245.708676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.708676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.708676 (E_RNA)
where:
Base-Base interactions energy: -155.110
where: short stacking energy: -62.571
Base-Backbone interact. energy: -0.205
local terms energy: -90.393855
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -20.598
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: 4
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -261.496306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.496306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.573530 (E_RNA)
where:
Base-Base interactions energy: -168.358
where: short stacking energy: -84.732
Base-Backbone interact. energy: -0.513
local terms energy: -92.702836
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -26.634
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -198.306536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.306536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.307012 (E_RNA)
where:
Base-Base interactions energy: -128.323
where: short stacking energy: -58.675
Base-Backbone interact. energy: -0.481
local terms energy: -69.503033
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -8.321
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: 6
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -192.623028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.623028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.737709 (E_RNA)
where:
Base-Base interactions energy: -124.894
where: short stacking energy: -50.474
Base-Backbone interact. energy: -0.217
local terms energy: -67.626054
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -14.950
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -9.568
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: 1
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -189.753005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.753005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.861311 (E_RNA)
where:
Base-Base interactions energy: -121.470
where: short stacking energy: -60.110
Base-Backbone interact. energy: 0.253
local terms energy: -68.644084
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -11.649
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -12.857
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -187.381344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.381344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.451820 (E_RNA)
where:
Base-Base interactions energy: -120.824
where: short stacking energy: -54.836
Base-Backbone interact. energy: -0.073
local terms energy: -66.554642
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -13.440
flat angles C4'-P-C4' energy: -15.719
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -11.286
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: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -174.567041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.616058 (E_RNA)
where:
Base-Base interactions energy: -107.334
where: short stacking energy: -44.334
Base-Backbone interact. energy: -0.071
local terms energy: -67.210571
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -12.953
flat angles P-C4'-P energy: -9.445
tors. eta vs tors. theta energy: -6.788
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: 8, replica: 2
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -162.427581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.427581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.732698 (E_RNA)
where:
Base-Base interactions energy: -119.779
where: short stacking energy: -64.768
Base-Backbone interact. energy: -0.838
local terms energy: -52.115568
where:
bonds (distance) C4'-P energy: -13.145
bonds (distance) P-C4' energy: -12.622
flat angles C4'-P-C4' energy: -13.355
flat angles P-C4'-P energy: -4.628
tors. eta vs tors. theta energy: -8.365
Dist. restrs. and SS energy: 10.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -254.179016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.209589 (E_RNA)
where:
Base-Base interactions energy: -161.644
where: short stacking energy: -80.952
Base-Backbone interact. energy: -0.016
local terms energy: -92.548878
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -19.070
flat angles C4'-P-C4' energy: -20.207
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -25.425
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: 136
Temperature: 0.964286
Total energy: -238.933996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.933996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.962200 (E_RNA)
where:
Base-Base interactions energy: -157.553
where: short stacking energy: -71.178
Base-Backbone interact. energy: -1.202
local terms energy: -80.207747
where:
bonds (distance) C4'-P energy: -16.316
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -21.466
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -214.194103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.194103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.282211 (E_RNA)
where:
Base-Base interactions energy: -130.387
where: short stacking energy: -63.390
Base-Backbone interact. energy: 0.112
local terms energy: -84.006563
where:
bonds (distance) C4'-P energy: -15.840
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -17.569
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -189.224394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.224394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.465784 (E_RNA)
where:
Base-Base interactions energy: -121.807
where: short stacking energy: -55.175
Base-Backbone interact. energy: -0.301
local terms energy: -67.357315
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -9.343
flat angles P-C4'-P energy: -11.848
tors. eta vs tors. theta energy: -11.015
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -199.294746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.294746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.583120 (E_RNA)
where:
Base-Base interactions energy: -135.483
where: short stacking energy: -62.534
Base-Backbone interact. energy: -0.660
local terms energy: -63.439689
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -10.687
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -6.892
tors. eta vs tors. theta energy: -13.995
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: 1
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -197.002603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.002603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.017227 (E_RNA)
where:
Base-Base interactions energy: -126.499
where: short stacking energy: -60.215
Base-Backbone interact. energy: -0.058
local terms energy: -70.460451
where:
bonds (distance) C4'-P energy: -15.467
bonds (distance) P-C4' energy: -14.021
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -5.990
tors. eta vs tors. theta energy: -16.291
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: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -165.430196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.430196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.638658 (E_RNA)
where:
Base-Base interactions energy: -120.262
where: short stacking energy: -63.884
Base-Backbone interact. energy: -0.933
local terms energy: -57.443396
where:
bonds (distance) C4'-P energy: -8.997
bonds (distance) P-C4' energy: -13.243
flat angles C4'-P-C4' energy: -17.942
flat angles P-C4'-P energy: -6.851
tors. eta vs tors. theta energy: -10.410
Dist. restrs. and SS energy: 13.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -163.999254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.037223 (E_RNA)
where:
Base-Base interactions energy: -106.148
where: short stacking energy: -44.975
Base-Backbone interact. energy: -0.162
local terms energy: -57.727860
where:
bonds (distance) C4'-P energy: -14.899
bonds (distance) P-C4' energy: -8.400
flat angles C4'-P-C4' energy: -16.086
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -7.119
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: 1, replica: 4
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -253.410868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.410868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.459177 (E_RNA)
where:
Base-Base interactions energy: -164.638
where: short stacking energy: -80.685
Base-Backbone interact. energy: -0.001
local terms energy: -88.820771
where:
bonds (distance) C4'-P energy: -15.910
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -24.063
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -235.011520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.011520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.177875 (E_RNA)
where:
Base-Base interactions energy: -158.206
where: short stacking energy: -58.064
Base-Backbone interact. energy: -0.193
local terms energy: -76.778371
where:
bonds (distance) C4'-P energy: -13.666
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -12.887
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -231.580659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.595856 (E_RNA)
where:
Base-Base interactions energy: -150.158
where: short stacking energy: -71.506
Base-Backbone interact. energy: -0.001
local terms energy: -81.436256
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -21.462
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -191.635589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.651548 (E_RNA)
where:
Base-Base interactions energy: -125.696
where: short stacking energy: -61.664
Base-Backbone interact. energy: -2.414
local terms energy: -63.541703
where:
bonds (distance) C4'-P energy: -10.873
bonds (distance) P-C4' energy: -14.723
flat angles C4'-P-C4' energy: -15.257
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -12.020
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: 5, replica: 5
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -193.842925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.842925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.993510 (E_RNA)
where:
Base-Base interactions energy: -121.335
where: short stacking energy: -45.681
Base-Backbone interact. energy: -0.293
local terms energy: -72.365559
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -17.244
flat angles C4'-P-C4' energy: -12.955
flat angles P-C4'-P energy: -10.457
tors. eta vs tors. theta energy: -13.650
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: 2
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -180.995759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.995759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.344111 (E_RNA)
where:
Base-Base interactions energy: -118.301
where: short stacking energy: -59.764
Base-Backbone interact. energy: 0.309
local terms energy: -75.351799
where:
bonds (distance) C4'-P energy: -17.483
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -10.801
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -19.685
Dist. restrs. and SS energy: 12.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -174.657513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.657513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.758321 (E_RNA)
where:
Base-Base interactions energy: -106.391
where: short stacking energy: -45.548
Base-Backbone interact. energy: -0.689
local terms energy: -67.678580
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -5.720
tors. eta vs tors. theta energy: -10.658
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: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -158.045039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.121367 (E_RNA)
where:
Base-Base interactions energy: -102.715
where: short stacking energy: -41.871
Base-Backbone interact. energy: 0.600
local terms energy: -56.005969
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -14.981
flat angles C4'-P-C4' energy: -10.865
flat angles P-C4'-P energy: -10.137
tors. eta vs tors. theta energy: -6.565
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: 1, replica: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -248.415046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.461738 (E_RNA)
where:
Base-Base interactions energy: -164.004
where: short stacking energy: -77.539
Base-Backbone interact. energy: -0.164
local terms energy: -84.293863
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -21.902
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: 4
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -256.964825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.089724 (E_RNA)
where:
Base-Base interactions energy: -173.164
where: short stacking energy: -89.050
Base-Backbone interact. energy: -0.589
local terms energy: -83.337300
where:
bonds (distance) C4'-P energy: -12.361
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -18.787
flat angles P-C4'-P energy: -9.908
tors. eta vs tors. theta energy: -23.172
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -235.310114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.310114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.353541 (E_RNA)
where:
Base-Base interactions energy: -154.850
where: short stacking energy: -77.199
Base-Backbone interact. energy: 0.054
local terms energy: -80.557058
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -14.564
flat angles P-C4'-P energy: -10.780
tors. eta vs tors. theta energy: -24.336
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: 4, replica: 7
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -208.398711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.398711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.398711 (E_RNA)
where:
Base-Base interactions energy: -127.488
where: short stacking energy: -67.371
Base-Backbone interact. energy: -0.710
local terms energy: -80.201064
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -16.664
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -16.035
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: 5, replica: 2
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -198.607839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.607839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.881804 (E_RNA)
where:
Base-Base interactions energy: -134.007
where: short stacking energy: -69.628
Base-Backbone interact. energy: -0.123
local terms energy: -75.751622
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -8.702
tors. eta vs tors. theta energy: -17.154
Dist. restrs. and SS energy: 11.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -204.659355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.659355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.784110 (E_RNA)
where:
Base-Base interactions energy: -134.960
where: short stacking energy: -58.825
Base-Backbone interact. energy: -0.098
local terms energy: -69.726197
where:
bonds (distance) C4'-P energy: -16.270
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -18.729
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -9.215
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -171.342566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.342566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.454855 (E_RNA)
where:
Base-Base interactions energy: -100.419
where: short stacking energy: -42.206
Base-Backbone interact. energy: -0.176
local terms energy: -70.859654
where:
bonds (distance) C4'-P energy: -14.979
bonds (distance) P-C4' energy: -14.065
flat angles C4'-P-C4' energy: -14.773
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -12.888
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -149.519485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.581749 (E_RNA)
where:
Base-Base interactions energy: -95.837
where: short stacking energy: -38.339
Base-Backbone interact. energy: -0.267
local terms energy: -53.477850
where:
bonds (distance) C4'-P energy: -14.909
bonds (distance) P-C4' energy: -13.983
flat angles C4'-P-C4' energy: -7.055
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -7.505
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: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -233.875173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.082049 (E_RNA)
where:
Base-Base interactions energy: -151.108
where: short stacking energy: -76.491
Base-Backbone interact. energy: -0.663
local terms energy: -82.311197
where:
bonds (distance) C4'-P energy: -19.051
bonds (distance) P-C4' energy: -14.633
flat angles C4'-P-C4' energy: -19.800
flat angles P-C4'-P energy: -9.655
tors. eta vs tors. theta energy: -19.171
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -248.251077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.251077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.286482 (E_RNA)
where:
Base-Base interactions energy: -162.217
where: short stacking energy: -83.640
Base-Backbone interact. energy: -0.003
local terms energy: -86.067150
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -10.112
tors. eta vs tors. theta energy: -24.252
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: 6
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -227.623391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.623391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.929345 (E_RNA)
where:
Base-Base interactions energy: -146.642
where: short stacking energy: -69.375
Base-Backbone interact. energy: -1.139
local terms energy: -80.148286
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -16.956
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -19.241
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -204.795453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.795453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.374193 (E_RNA)
where:
Base-Base interactions energy: -145.077
where: short stacking energy: -70.489
Base-Backbone interact. energy: -0.551
local terms energy: -71.746617
where:
bonds (distance) C4'-P energy: -10.661
bonds (distance) P-C4' energy: -13.799
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 12.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -207.473476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.473476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.552246 (E_RNA)
where:
Base-Base interactions energy: -137.174
where: short stacking energy: -69.398
Base-Backbone interact. energy: -0.813
local terms energy: -69.565546
where:
bonds (distance) C4'-P energy: -9.030
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -19.189
flat angles P-C4'-P energy: -8.683
tors. eta vs tors. theta energy: -18.918
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: 1
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -165.334779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.334779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.675745 (E_RNA)
where:
Base-Base interactions energy: -102.584
where: short stacking energy: -46.898
Base-Backbone interact. energy: -0.197
local terms energy: -62.894257
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -12.348
flat angles P-C4'-P energy: -7.090
tors. eta vs tors. theta energy: -10.300
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: 5
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -174.736165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.736165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.787020 (E_RNA)
where:
Base-Base interactions energy: -105.958
where: short stacking energy: -39.384
Base-Backbone interact. energy: -0.197
local terms energy: -68.632583
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -5.594
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: 3
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -151.826752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.826752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.862521 (E_RNA)
where:
Base-Base interactions energy: -97.073
where: short stacking energy: -38.893
Base-Backbone interact. energy: 0.046
local terms energy: -54.835833
where:
bonds (distance) C4'-P energy: -11.307
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -12.631
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -6.981
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: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -232.319660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.319660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.417234 (E_RNA)
where:
Base-Base interactions energy: -152.496
where: short stacking energy: -69.288
Base-Backbone interact. energy: -0.013
local terms energy: -79.908013
where:
bonds (distance) C4'-P energy: -14.221
bonds (distance) P-C4' energy: -14.967
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -17.765
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: 4
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -240.196972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.208212 (E_RNA)
where:
Base-Base interactions energy: -158.365
where: short stacking energy: -75.611
Base-Backbone interact. energy: 0.104
local terms energy: -81.946485
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -11.551
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -22.635
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: 3, replica: 2
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -196.391393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.391393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.886956 (E_RNA)
where:
Base-Base interactions energy: -124.164
where: short stacking energy: -64.419
Base-Backbone interact. energy: -0.831
local terms energy: -81.891708
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -12.672
tors. eta vs tors. theta energy: -15.097
Dist. restrs. and SS energy: 10.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -223.176750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.176750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.244647 (E_RNA)
where:
Base-Base interactions energy: -143.974
where: short stacking energy: -64.445
Base-Backbone interact. energy: -0.006
local terms energy: -79.265198
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -8.491
tors. eta vs tors. theta energy: -16.899
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -197.034720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.034720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.052326 (E_RNA)
where:
Base-Base interactions energy: -130.475
where: short stacking energy: -54.902
Base-Backbone interact. energy: -0.187
local terms energy: -66.390127
where:
bonds (distance) C4'-P energy: -11.541
bonds (distance) P-C4' energy: -12.067
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -14.605
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -168.525203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.525203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.578803 (E_RNA)
where:
Base-Base interactions energy: -98.585
where: short stacking energy: -44.461
Base-Backbone interact. energy: -0.134
local terms energy: -69.859026
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -12.563
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -7.728
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: 7, replica: 5
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -167.238714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.238714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.594627 (E_RNA)
where:
Base-Base interactions energy: -110.748
where: short stacking energy: -53.885
Base-Backbone interact. energy: -0.051
local terms energy: -56.796444
where:
bonds (distance) C4'-P energy: -12.749
bonds (distance) P-C4' energy: -11.761
flat angles C4'-P-C4' energy: -12.024
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -10.199
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: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -151.104150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.104150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.104150 (E_RNA)
where:
Base-Base interactions energy: -100.742
where: short stacking energy: -40.354
Base-Backbone interact. energy: -0.124
local terms energy: -50.237750
where:
bonds (distance) C4'-P energy: -11.787
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -6.614
flat angles P-C4'-P energy: -6.950
tors. eta vs tors. theta energy: -6.432
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: 1, replica: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -231.696661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.696661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.814003 (E_RNA)
where:
Base-Base interactions energy: -148.286
where: short stacking energy: -76.584
Base-Backbone interact. energy: -0.039
local terms energy: -83.488770
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -15.138
flat angles P-C4'-P energy: -9.798
tors. eta vs tors. theta energy: -19.931
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -233.983660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.983660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.037833 (E_RNA)
where:
Base-Base interactions energy: -149.164
where: short stacking energy: -66.883
Base-Backbone interact. energy: -0.012
local terms energy: -84.862579
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -12.856
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -21.189
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -187.880474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.880474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.926725 (E_RNA)
where:
Base-Base interactions energy: -121.373
where: short stacking energy: -58.764
Base-Backbone interact. energy: -0.060
local terms energy: -77.493171
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -18.394
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -14.688
Dist. restrs. and SS energy: 11.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -202.534310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.559760 (E_RNA)
where:
Base-Base interactions energy: -129.964
where: short stacking energy: -61.464
Base-Backbone interact. energy: -0.149
local terms energy: -72.446014
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -16.616
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -8.285
tors. eta vs tors. theta energy: -11.623
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -184.783694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.783694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.900825 (E_RNA)
where:
Base-Base interactions energy: -120.123
where: short stacking energy: -53.888
Base-Backbone interact. energy: -0.379
local terms energy: -64.398974
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -12.503
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -8.205
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: 6, replica: 5
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -176.444980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.444980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.519710 (E_RNA)
where:
Base-Base interactions energy: -117.777
where: short stacking energy: -57.426
Base-Backbone interact. energy: -0.092
local terms energy: -58.651354
where:
bonds (distance) C4'-P energy: -13.996
bonds (distance) P-C4' energy: -16.068
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -1.759
tors. eta vs tors. theta energy: -9.553
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -158.355838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.355838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.766537 (E_RNA)
where:
Base-Base interactions energy: -104.885
where: short stacking energy: -47.856
Base-Backbone interact. energy: 2.479
local terms energy: -56.360744
where:
bonds (distance) C4'-P energy: -9.256
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -13.718
flat angles P-C4'-P energy: -12.868
tors. eta vs tors. theta energy: -6.773
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -183.694303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.790986 (E_RNA)
where:
Base-Base interactions energy: -117.626
where: short stacking energy: -59.052
Base-Backbone interact. energy: -0.100
local terms energy: -66.065659
where:
bonds (distance) C4'-P energy: -8.847
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -13.825
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -16.158
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: 1, replica: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -238.981249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.981249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.041911 (E_RNA)
where:
Base-Base interactions energy: -155.594
where: short stacking energy: -74.847
Base-Backbone interact. energy: -0.096
local terms energy: -83.352066
where:
bonds (distance) C4'-P energy: -13.812
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -14.569
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -20.094
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -228.038304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.038304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.170619 (E_RNA)
where:
Base-Base interactions energy: -144.189
where: short stacking energy: -78.568
Base-Backbone interact. energy: 0.260
local terms energy: -84.241174
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -15.402
flat angles C4'-P-C4' energy: -20.742
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -21.036
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -218.944205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.944205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.944541 (E_RNA)
where:
Base-Base interactions energy: -145.111
where: short stacking energy: -61.470
Base-Backbone interact. energy: -0.284
local terms energy: -73.549321
where:
bonds (distance) C4'-P energy: -12.875
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -15.382
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -15.903
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: 2
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -207.754808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.754808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.451382 (E_RNA)
where:
Base-Base interactions energy: -146.154
where: short stacking energy: -66.810
Base-Backbone interact. energy: 2.295
local terms energy: -75.593110
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -17.667
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 11.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -183.608824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.608824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.796678 (E_RNA)
where:
Base-Base interactions energy: -121.032
where: short stacking energy: -53.319
Base-Backbone interact. energy: -0.409
local terms energy: -62.355565
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -7.837
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: 7
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -196.555773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.555773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.649503 (E_RNA)
where:
Base-Base interactions energy: -131.372
where: short stacking energy: -54.069
Base-Backbone interact. energy: -0.391
local terms energy: -64.887211
where:
bonds (distance) C4'-P energy: -10.269
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -15.034
flat angles P-C4'-P energy: -10.395
tors. eta vs tors. theta energy: -12.935
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -172.365838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.465529 (E_RNA)
where:
Base-Base interactions energy: -115.324
where: short stacking energy: -52.180
Base-Backbone interact. energy: -0.107
local terms energy: -57.035254
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -7.231
flat angles P-C4'-P energy: -8.764
tors. eta vs tors. theta energy: -9.576
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: 8, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -145.646770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.646770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.791419 (E_RNA)
where:
Base-Base interactions energy: -93.659
where: short stacking energy: -37.024
Base-Backbone interact. energy: -0.190
local terms energy: -51.942259
where:
bonds (distance) C4'-P energy: -11.675
bonds (distance) P-C4' energy: -13.597
flat angles C4'-P-C4' energy: -13.872
flat angles P-C4'-P energy: -8.171
tors. eta vs tors. theta energy: -4.628
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -228.644970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.644970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.703335 (E_RNA)
where:
Base-Base interactions energy: -146.166
where: short stacking energy: -68.697
Base-Backbone interact. energy: -0.271
local terms energy: -82.266312
where:
bonds (distance) C4'-P energy: -16.850
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -21.147
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -15.917
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -217.261162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.261162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.357232 (E_RNA)
where:
Base-Base interactions energy: -140.322
where: short stacking energy: -68.497
Base-Backbone interact. energy: -0.491
local terms energy: -76.543706
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -16.653
flat angles P-C4'-P energy: -11.300
tors. eta vs tors. theta energy: -13.839
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -224.366553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.366553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.401595 (E_RNA)
where:
Base-Base interactions energy: -149.713
where: short stacking energy: -67.609
Base-Backbone interact. energy: -0.676
local terms energy: -74.011950
where:
bonds (distance) C4'-P energy: -16.028
bonds (distance) P-C4' energy: -12.749
flat angles C4'-P-C4' energy: -14.894
flat angles P-C4'-P energy: -15.220
tors. eta vs tors. theta energy: -15.121
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -201.545474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.545474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.573772 (E_RNA)
where:
Base-Base interactions energy: -129.139
where: short stacking energy: -60.768
Base-Backbone interact. energy: -0.042
local terms energy: -72.392911
where:
bonds (distance) C4'-P energy: -14.979
bonds (distance) P-C4' energy: -13.519
flat angles C4'-P-C4' energy: -15.653
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -13.421
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: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -196.192380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.192380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.636982 (E_RNA)
where:
Base-Base interactions energy: -124.474
where: short stacking energy: -55.974
Base-Backbone interact. energy: -0.221
local terms energy: -81.942125
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -17.617
Dist. restrs. and SS energy: 10.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -192.031504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.031504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.212144 (E_RNA)
where:
Base-Base interactions energy: -139.151
where: short stacking energy: -59.797
Base-Backbone interact. energy: -0.222
local terms energy: -52.839522
where:
bonds (distance) C4'-P energy: -10.751
bonds (distance) P-C4' energy: -8.178
flat angles C4'-P-C4' energy: -16.211
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -8.966
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: 3
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -161.853423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.853423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.967481 (E_RNA)
where:
Base-Base interactions energy: -110.354
where: short stacking energy: -47.172
Base-Backbone interact. energy: -0.025
local terms energy: -51.589135
where:
bonds (distance) C4'-P energy: -8.964
bonds (distance) P-C4' energy: -10.061
flat angles C4'-P-C4' energy: -15.695
flat angles P-C4'-P energy: -3.850
tors. eta vs tors. theta energy: -13.020
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -168.965132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.965132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.965132 (E_RNA)
where:
Base-Base interactions energy: -106.809
where: short stacking energy: -42.711
Base-Backbone interact. energy: -0.212
local terms energy: -61.944826
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -8.375
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -10.471
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: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -236.914949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.914949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.944243 (E_RNA)
where:
Base-Base interactions energy: -146.700
where: short stacking energy: -77.978
Base-Backbone interact. energy: -0.001
local terms energy: -90.244055
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -18.519
flat angles C4'-P-C4' energy: -20.386
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -21.074
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -233.508617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.508617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.864791 (E_RNA)
where:
Base-Base interactions energy: -146.020
where: short stacking energy: -68.651
Base-Backbone interact. energy: -0.153
local terms energy: -87.691963
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -20.970
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -14.931
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: 6
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -230.435418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.435418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.461754 (E_RNA)
where:
Base-Base interactions energy: -150.040
where: short stacking energy: -67.405
Base-Backbone interact. energy: 1.158
local terms energy: -81.580357
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -16.205
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -202.120238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.120238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.312457 (E_RNA)
where:
Base-Base interactions energy: -131.815
where: short stacking energy: -59.799
Base-Backbone interact. energy: 0.712
local terms energy: -71.209721
where:
bonds (distance) C4'-P energy: -9.663
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -19.989
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -14.874
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: 7
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -200.048217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.048217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.143497 (E_RNA)
where:
Base-Base interactions energy: -124.512
where: short stacking energy: -52.393
Base-Backbone interact. energy: -0.186
local terms energy: -75.445825
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -6.157
tors. eta vs tors. theta energy: -12.070
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: 2
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -186.087287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.196439 (E_RNA)
where:
Base-Base interactions energy: -126.279
where: short stacking energy: -60.019
Base-Backbone interact. energy: -0.067
local terms energy: -71.850408
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -16.546
flat angles C4'-P-C4' energy: -14.397
flat angles P-C4'-P energy: -6.455
tors. eta vs tors. theta energy: -17.850
Dist. restrs. and SS energy: 12.109 (S_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: 1.285714
Total energy: -185.427828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.915784 (E_RNA)
where:
Base-Base interactions energy: -115.215
where: short stacking energy: -57.960
Base-Backbone interact. energy: -0.214
local terms energy: -70.487615
where:
bonds (distance) C4'-P energy: -13.745
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -7.247
tors. eta vs tors. theta energy: -18.231
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: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -149.951845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.951845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.006191 (E_RNA)
where:
Base-Base interactions energy: -86.883
where: short stacking energy: -37.694
Base-Backbone interact. energy: -0.114
local terms energy: -63.008600
where:
bonds (distance) C4'-P energy: -12.093
bonds (distance) P-C4' energy: -19.500
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -0.971
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: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -241.916442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.941485 (E_RNA)
where:
Base-Base interactions energy: -151.667
where: short stacking energy: -83.795
Base-Backbone interact. energy: 0.112
local terms energy: -90.386814
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -24.030
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: 6
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -218.920106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.920106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.071038 (E_RNA)
where:
Base-Base interactions energy: -147.303
where: short stacking energy: -67.570
Base-Backbone interact. energy: -0.373
local terms energy: -71.395282
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -10.950
flat angles C4'-P-C4' energy: -16.496
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -17.418
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: 4
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -218.483760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.616614 (E_RNA)
where:
Base-Base interactions energy: -134.523
where: short stacking energy: -59.624
Base-Backbone interact. energy: -0.167
local terms energy: -83.927375
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -16.283
flat angles C4'-P-C4' energy: -18.241
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -18.935
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: 7
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -217.519344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.519344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.614705 (E_RNA)
where:
Base-Base interactions energy: -138.235
where: short stacking energy: -64.928
Base-Backbone interact. energy: -0.776
local terms energy: -78.603249
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -12.635
flat angles C4'-P-C4' energy: -15.699
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -17.060
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: 5
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -194.934174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.934174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.967438 (E_RNA)
where:
Base-Base interactions energy: -125.114
where: short stacking energy: -56.412
Base-Backbone interact. energy: -0.453
local terms energy: -69.399828
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -15.003
flat angles P-C4'-P energy: -8.615
tors. eta vs tors. theta energy: -7.837
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -194.641832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.641832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.718714 (E_RNA)
where:
Base-Base interactions energy: -129.034
where: short stacking energy: -55.145
Base-Backbone interact. energy: -0.625
local terms energy: -65.059163
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -13.826
flat angles P-C4'-P energy: -6.365
tors. eta vs tors. theta energy: -11.335
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: 2
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -171.352735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.352735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.649221 (E_RNA)
where:
Base-Base interactions energy: -118.460
where: short stacking energy: -62.856
Base-Backbone interact. energy: -0.501
local terms energy: -66.687874
where:
bonds (distance) C4'-P energy: -14.664
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -13.846
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -9.967
Dist. restrs. and SS energy: 14.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -155.080181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.080181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.182843 (E_RNA)
where:
Base-Base interactions energy: -101.132
where: short stacking energy: -39.026
Base-Backbone interact. energy: 0.555
local terms energy: -54.605368
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -13.835
flat angles P-C4'-P energy: -8.306
tors. eta vs tors. theta energy: -1.244
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: 1, replica: 6
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -230.223197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.223197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.270707 (E_RNA)
where:
Base-Base interactions energy: -151.134
where: short stacking energy: -69.303
Base-Backbone interact. energy: -0.123
local terms energy: -79.014085
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -15.250
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -16.069
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -226.227217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.227217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.256315 (E_RNA)
where:
Base-Base interactions energy: -146.168
where: short stacking energy: -72.044
Base-Backbone interact. energy: -0.019
local terms energy: -80.070254
where:
bonds (distance) C4'-P energy: -16.225
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -17.757
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -17.703
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: 7
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -223.043769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.135343 (E_RNA)
where:
Base-Base interactions energy: -147.375
where: short stacking energy: -69.001
Base-Backbone interact. energy: -0.297
local terms energy: -75.463597
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -12.297
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -17.738
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -202.528058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.528058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.528058 (E_RNA)
where:
Base-Base interactions energy: -134.114
where: short stacking energy: -61.888
Base-Backbone interact. energy: -0.023
local terms energy: -68.391069
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -12.965
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: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -205.573448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.573448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.698913 (E_RNA)
where:
Base-Base interactions energy: -140.592
where: short stacking energy: -57.309
Base-Backbone interact. energy: -0.585
local terms energy: -64.521521
where:
bonds (distance) C4'-P energy: -14.051
bonds (distance) P-C4' energy: -13.804
flat angles C4'-P-C4' energy: -12.978
flat angles P-C4'-P energy: -8.556
tors. eta vs tors. theta energy: -15.132
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -181.889711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.889711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.947417 (E_RNA)
where:
Base-Base interactions energy: -115.059
where: short stacking energy: -56.533
Base-Backbone interact. energy: -0.079
local terms energy: -66.809837
where:
bonds (distance) C4'-P energy: -14.577
bonds (distance) P-C4' energy: -15.614
flat angles C4'-P-C4' energy: -16.715
flat angles P-C4'-P energy: -7.951
tors. eta vs tors. theta energy: -11.952
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -177.834983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.040785 (E_RNA)
where:
Base-Base interactions energy: -126.649
where: short stacking energy: -62.731
Base-Backbone interact. energy: -0.718
local terms energy: -61.674072
where:
bonds (distance) C4'-P energy: -13.211
bonds (distance) P-C4' energy: -14.067
flat angles C4'-P-C4' energy: -14.366
flat angles P-C4'-P energy: -6.969
tors. eta vs tors. theta energy: -13.060
Dist. restrs. and SS energy: 11.206 (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: 3
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -169.132290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.132290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.314674 (E_RNA)
where:
Base-Base interactions energy: -108.178
where: short stacking energy: -44.863
Base-Backbone interact. energy: -0.087
local terms energy: -61.049936
where:
bonds (distance) C4'-P energy: -11.419
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -11.420
flat angles P-C4'-P energy: -9.590
tors. eta vs tors. theta energy: -8.263
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: 1, replica: 6
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -232.690803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.690803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.725459 (E_RNA)
where:
Base-Base interactions energy: -150.985
where: short stacking energy: -67.936
Base-Backbone interact. energy: -0.501
local terms energy: -81.239602
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -11.304
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -237.674651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.674651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.892446 (E_RNA)
where:
Base-Base interactions energy: -155.498
where: short stacking energy: -83.610
Base-Backbone interact. energy: -0.001
local terms energy: -82.393711
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -16.082
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -22.957
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -211.567942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.567942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.705864 (E_RNA)
where:
Base-Base interactions energy: -138.617
where: short stacking energy: -62.682
Base-Backbone interact. energy: -0.142
local terms energy: -72.946951
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -12.801
flat angles C4'-P-C4' energy: -16.444
flat angles P-C4'-P energy: -10.287
tors. eta vs tors. theta energy: -16.514
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: 1
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -220.202566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.202566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.276177 (E_RNA)
where:
Base-Base interactions energy: -143.631
where: short stacking energy: -63.902
Base-Backbone interact. energy: -0.290
local terms energy: -76.355120
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -18.265
flat angles C4'-P-C4' energy: -19.182
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -11.877
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: 4
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -201.614451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.614451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.660944 (E_RNA)
where:
Base-Base interactions energy: -140.378
where: short stacking energy: -59.671
Base-Backbone interact. energy: -0.769
local terms energy: -60.514406
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -13.252
flat angles P-C4'-P energy: -7.702
tors. eta vs tors. theta energy: -10.128
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -166.037550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.037550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.209571 (E_RNA)
where:
Base-Base interactions energy: -105.419
where: short stacking energy: -46.946
Base-Backbone interact. energy: -0.291
local terms energy: -68.499463
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -15.305
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -10.083
Dist. restrs. and SS energy: 8.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -165.380537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.380537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.475684 (E_RNA)
where:
Base-Base interactions energy: -109.983
where: short stacking energy: -53.603
Base-Backbone interact. energy: -0.056
local terms energy: -55.436017
where:
bonds (distance) C4'-P energy: -9.718
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -11.193
flat angles P-C4'-P energy: -5.077
tors. eta vs tors. theta energy: -11.999
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -155.201524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.201524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.250116 (E_RNA)
where:
Base-Base interactions energy: -96.320
where: short stacking energy: -38.520
Base-Backbone interact. energy: -0.262
local terms energy: -58.668034
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -14.987
flat angles C4'-P-C4' energy: -14.620
flat angles P-C4'-P energy: -5.491
tors. eta vs tors. theta energy: -5.553
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: 1, replica: 7
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -249.769492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.769492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.982904 (E_RNA)
where:
Base-Base interactions energy: -163.371
where: short stacking energy: -77.375
Base-Backbone interact. energy: -0.009
local terms energy: -86.603113
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -22.394
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: 6
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -221.126301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.126301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.137643 (E_RNA)
where:
Base-Base interactions energy: -149.485
where: short stacking energy: -64.490
Base-Backbone interact. energy: -0.386
local terms energy: -71.266782
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -13.077
flat angles C4'-P-C4' energy: -16.096
flat angles P-C4'-P energy: -13.569
tors. eta vs tors. theta energy: -9.612
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: 3, replica: 8
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -220.758330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.758330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.821752 (E_RNA)
where:
Base-Base interactions energy: -143.401
where: short stacking energy: -70.982
Base-Backbone interact. energy: -0.019
local terms energy: -77.401698
where:
bonds (distance) C4'-P energy: -12.259
bonds (distance) P-C4' energy: -19.543
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -16.108
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: 148
Temperature: 1.092857
Total energy: -207.146439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.146439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.297501 (E_RNA)
where:
Base-Base interactions energy: -138.558
where: short stacking energy: -57.937
Base-Backbone interact. energy: -0.044
local terms energy: -68.694526
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -13.686
flat angles P-C4'-P energy: -9.547
tors. eta vs tors. theta energy: -12.233
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -204.388093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.388093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.388093 (E_RNA)
where:
Base-Base interactions energy: -134.314
where: short stacking energy: -56.857
Base-Backbone interact. energy: -0.290
local terms energy: -69.783894
where:
bonds (distance) C4'-P energy: -13.886
bonds (distance) P-C4' energy: -16.590
flat angles C4'-P-C4' energy: -14.615
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: -14.834
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: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -171.493712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.493712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.177611 (E_RNA)
where:
Base-Base interactions energy: -125.583
where: short stacking energy: -59.307
Base-Backbone interact. energy: -0.239
local terms energy: -57.355812
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -7.798
flat angles C4'-P-C4' energy: -19.635
flat angles P-C4'-P energy: -5.922
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 11.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -168.314415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.314415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.364074 (E_RNA)
where:
Base-Base interactions energy: -107.252
where: short stacking energy: -44.555
Base-Backbone interact. energy: 0.635
local terms energy: -61.746933
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -14.161
flat angles P-C4'-P energy: -8.317
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -145.803114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.803114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.652507 (E_RNA)
where:
Base-Base interactions energy: -88.707
where: short stacking energy: -38.733
Base-Backbone interact. energy: -0.265
local terms energy: -57.679769
where:
bonds (distance) C4'-P energy: -10.977
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -14.997
flat angles P-C4'-P energy: -9.614
tors. eta vs tors. theta energy: -3.892
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -254.544963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.544963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.827327 (E_RNA)
where:
Base-Base interactions energy: -163.346
where: short stacking energy: -84.989
Base-Backbone interact. energy: -0.005
local terms energy: -91.475935
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -15.247
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -23.322
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: 8
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -238.562208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.562208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.600696 (E_RNA)
where:
Base-Base interactions energy: -150.880
where: short stacking energy: -81.529
Base-Backbone interact. energy: -0.704
local terms energy: -87.016866
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -16.085
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -20.810
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: 6
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -219.260961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.260961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.290320 (E_RNA)
where:
Base-Base interactions energy: -145.905
where: short stacking energy: -58.877
Base-Backbone interact. energy: -0.139
local terms energy: -73.245922
where:
bonds (distance) C4'-P energy: -15.102
bonds (distance) P-C4' energy: -15.339
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -15.112
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -214.171837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.171837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.179651 (E_RNA)
where:
Base-Base interactions energy: -137.293
where: short stacking energy: -67.538
Base-Backbone interact. energy: -0.044
local terms energy: -76.843101
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -18.557
flat angles C4'-P-C4' energy: -17.349
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -15.503
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -209.684833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.785756 (E_RNA)
where:
Base-Base interactions energy: -127.401
where: short stacking energy: -53.039
Base-Backbone interact. energy: -0.833
local terms energy: -81.551547
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -14.709
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -17.061
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -190.527230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.527230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.535814 (E_RNA)
where:
Base-Base interactions energy: -129.408
where: short stacking energy: -54.910
Base-Backbone interact. energy: -0.197
local terms energy: -60.930592
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -15.619
flat angles C4'-P-C4' energy: -14.883
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -6.777
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -157.125183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.947229 (E_RNA)
where:
Base-Base interactions energy: -109.070
where: short stacking energy: -48.556
Base-Backbone interact. energy: -0.247
local terms energy: -61.629566
where:
bonds (distance) C4'-P energy: -13.431
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -16.963
flat angles P-C4'-P energy: -7.715
tors. eta vs tors. theta energy: -7.134
Dist. restrs. and SS energy: 13.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -167.632434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.632434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.732529 (E_RNA)
where:
Base-Base interactions energy: -103.335
where: short stacking energy: -47.065
Base-Backbone interact. energy: -0.105
local terms energy: -64.292964
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -13.613
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -7.518
tors. eta vs tors. theta energy: -10.108
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: 1, replica: 7
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -261.822806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.822806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.890222 (E_RNA)
where:
Base-Base interactions energy: -171.321
where: short stacking energy: -86.280
Base-Backbone interact. energy: -0.216
local terms energy: -90.353501
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -24.039
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -224.423986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.423986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.430446 (E_RNA)
where:
Base-Base interactions energy: -145.631
where: short stacking energy: -69.781
Base-Backbone interact. energy: -0.136
local terms energy: -78.664111
where:
bonds (distance) C4'-P energy: -18.950
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -5.762
tors. eta vs tors. theta energy: -19.740
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: 3, replica: 4
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -236.965849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.965849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.029608 (E_RNA)
where:
Base-Base interactions energy: -149.525
where: short stacking energy: -80.117
Base-Backbone interact. energy: -0.055
local terms energy: -87.450403
where:
bonds (distance) C4'-P energy: -17.563
bonds (distance) P-C4' energy: -14.506
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -24.192
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -206.206782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.222693 (E_RNA)
where:
Base-Base interactions energy: -135.911
where: short stacking energy: -57.681
Base-Backbone interact. energy: -0.197
local terms energy: -70.113845
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -16.038
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -7.967
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: 5, replica: 1
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -208.454836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.454836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.454836 (E_RNA)
where:
Base-Base interactions energy: -133.117
where: short stacking energy: -61.335
Base-Backbone interact. energy: -0.073
local terms energy: -75.263985
where:
bonds (distance) C4'-P energy: -11.862
bonds (distance) P-C4' energy: -19.748
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -9.347
tors. eta vs tors. theta energy: -15.858
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: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -184.243096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.430770 (E_RNA)
where:
Base-Base interactions energy: -126.982
where: short stacking energy: -57.605
Base-Backbone interact. energy: -0.272
local terms energy: -57.176688
where:
bonds (distance) C4'-P energy: -10.483
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -12.622
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -4.956
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -158.769185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.769185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.831834 (E_RNA)
where:
Base-Base interactions energy: -106.702
where: short stacking energy: -49.878
Base-Backbone interact. energy: 0.354
local terms energy: -64.482951
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -12.889
flat angles C4'-P-C4' energy: -10.676
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -12.198
Dist. restrs. and SS energy: 12.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -168.020142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.020142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.350573 (E_RNA)
where:
Base-Base interactions energy: -109.613
where: short stacking energy: -48.487
Base-Backbone interact. energy: -0.013
local terms energy: -58.724412
where:
bonds (distance) C4'-P energy: -17.607
bonds (distance) P-C4' energy: -12.038
flat angles C4'-P-C4' energy: -11.794
flat angles P-C4'-P energy: -8.267
tors. eta vs tors. theta energy: -9.018
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -261.576504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.576504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.576504 (E_RNA)
where:
Base-Base interactions energy: -177.058
where: short stacking energy: -86.425
Base-Backbone interact. energy: -0.010
local terms energy: -84.508646
where:
bonds (distance) C4'-P energy: -15.509
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -21.814
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: 4
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -231.868146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.868146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.966582 (E_RNA)
where:
Base-Base interactions energy: -145.979
where: short stacking energy: -69.168
Base-Backbone interact. energy: -0.391
local terms energy: -85.596919
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -16.263
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -24.453
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -207.280811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.280811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.464051 (E_RNA)
where:
Base-Base interactions energy: -130.777
where: short stacking energy: -67.566
Base-Backbone interact. energy: -0.612
local terms energy: -76.075057
where:
bonds (distance) C4'-P energy: -15.798
bonds (distance) P-C4' energy: -13.874
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -13.339
tors. eta vs tors. theta energy: -15.090
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: 1
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -203.985603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.985603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.999896 (E_RNA)
where:
Base-Base interactions energy: -132.109
where: short stacking energy: -60.863
Base-Backbone interact. energy: -0.046
local terms energy: -71.845193
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -16.488
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -11.663
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: 5, replica: 6
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -222.491347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.491347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.829949 (E_RNA)
where:
Base-Base interactions energy: -144.159
where: short stacking energy: -65.817
Base-Backbone interact. energy: -0.620
local terms energy: -78.050847
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -15.833
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -12.702
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: 5
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -179.515941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.515941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.518343 (E_RNA)
where:
Base-Base interactions energy: -114.767
where: short stacking energy: -56.682
Base-Backbone interact. energy: -0.246
local terms energy: -64.505103
where:
bonds (distance) C4'-P energy: -9.723
bonds (distance) P-C4' energy: -15.565
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -11.194
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: 7, replica: 2
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -165.726632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.239235 (E_RNA)
where:
Base-Base interactions energy: -117.952
where: short stacking energy: -54.014
Base-Backbone interact. energy: -0.726
local terms energy: -58.561950
where:
bonds (distance) C4'-P energy: -12.660
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -6.773
tors. eta vs tors. theta energy: -8.120
Dist. restrs. and SS energy: 11.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -161.115722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.115722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.240322 (E_RNA)
where:
Base-Base interactions energy: -104.574
where: short stacking energy: -50.370
Base-Backbone interact. energy: -0.011
local terms energy: -56.655438
where:
bonds (distance) C4'-P energy: -10.991
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -13.243
flat angles P-C4'-P energy: -6.642
tors. eta vs tors. theta energy: -8.771
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: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -223.291368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.291368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.585021 (E_RNA)
where:
Base-Base interactions energy: -142.039
where: short stacking energy: -73.031
Base-Backbone interact. energy: -0.082
local terms energy: -81.464078
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -15.649
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -11.232
tors. eta vs tors. theta energy: -20.641
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -244.099131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.099131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.224081 (E_RNA)
where:
Base-Base interactions energy: -164.112
where: short stacking energy: -82.822
Base-Backbone interact. energy: -0.476
local terms energy: -79.636058
where:
bonds (distance) C4'-P energy: -15.894
bonds (distance) P-C4' energy: -12.590
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -9.086
tors. eta vs tors. theta energy: -24.408
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -203.555545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.555545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.600592 (E_RNA)
where:
Base-Base interactions energy: -132.173
where: short stacking energy: -58.334
Base-Backbone interact. energy: -0.542
local terms energy: -70.885413
where:
bonds (distance) C4'-P energy: -17.318
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -16.824
flat angles P-C4'-P energy: -8.016
tors. eta vs tors. theta energy: -11.728
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -222.151684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.344468 (E_RNA)
where:
Base-Base interactions energy: -134.622
where: short stacking energy: -67.617
Base-Backbone interact. energy: -0.030
local terms energy: -87.692591
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -20.414
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -19.570
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: 6
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -207.835557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.835557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.889726 (E_RNA)
where:
Base-Base interactions energy: -137.796
where: short stacking energy: -57.204
Base-Backbone interact. energy: -0.627
local terms energy: -69.466123
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -14.581
flat angles C4'-P-C4' energy: -11.006
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -13.990
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: 5
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -171.585383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.585383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.750002 (E_RNA)
where:
Base-Base interactions energy: -112.011
where: short stacking energy: -49.955
Base-Backbone interact. energy: -0.086
local terms energy: -59.653901
where:
bonds (distance) C4'-P energy: -16.382
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -14.704
flat angles P-C4'-P energy: -8.712
tors. eta vs tors. theta energy: -5.813
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -174.709656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.709656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.847869 (E_RNA)
where:
Base-Base interactions energy: -118.223
where: short stacking energy: -48.082
Base-Backbone interact. energy: -0.043
local terms energy: -66.581511
where:
bonds (distance) C4'-P energy: -17.135
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -11.651
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -12.111
Dist. restrs. and SS energy: 10.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -120.316542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.316542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.986569 (E_RNA)
where:
Base-Base interactions energy: -64.963
where: short stacking energy: -32.220
Base-Backbone interact. energy: -0.210
local terms energy: -59.813100
where:
bonds (distance) C4'-P energy: -10.834
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -16.938
flat angles P-C4'-P energy: -7.624
tors. eta vs tors. theta energy: -6.641
Dist. restrs. and SS energy: 4.670 (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: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -241.534681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.534681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.704788 (E_RNA)
where:
Base-Base interactions energy: -150.100
where: short stacking energy: -77.246
Base-Backbone interact. energy: -0.460
local terms energy: -91.144570
where:
bonds (distance) C4'-P energy: -16.578
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -19.530
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -18.987
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: 1
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -214.510496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.510496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.510496 (E_RNA)
where:
Base-Base interactions energy: -141.074
where: short stacking energy: -64.091
Base-Backbone interact. energy: -0.457
local terms energy: -72.980159
where:
bonds (distance) C4'-P energy: -11.998
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -17.423
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -11.711
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: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -233.568843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.568843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.679773 (E_RNA)
where:
Base-Base interactions energy: -149.829
where: short stacking energy: -72.100
Base-Backbone interact. energy: -0.012
local terms energy: -83.838997
where:
bonds (distance) C4'-P energy: -11.846
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -21.023
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -196.627006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.665174 (E_RNA)
where:
Base-Base interactions energy: -131.502
where: short stacking energy: -65.386
Base-Backbone interact. energy: -0.863
local terms energy: -64.300172
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -19.577
flat angles P-C4'-P energy: 1.190
tors. eta vs tors. theta energy: -14.515
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: 5, replica: 6
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -208.160692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.160692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.195927 (E_RNA)
where:
Base-Base interactions energy: -141.927
where: short stacking energy: -73.591
Base-Backbone interact. energy: -0.572
local terms energy: -65.696905
where:
bonds (distance) C4'-P energy: -11.526
bonds (distance) P-C4' energy: -15.469
flat angles C4'-P-C4' energy: -16.391
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -13.477
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -173.835028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.835028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.013876 (E_RNA)
where:
Base-Base interactions energy: -114.710
where: short stacking energy: -46.673
Base-Backbone interact. energy: -0.173
local terms energy: -71.131157
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -14.826
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -7.815
Dist. restrs. and SS energy: 12.179 (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: 5
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -178.001982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.001982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.143899 (E_RNA)
where:
Base-Base interactions energy: -107.966
where: short stacking energy: -51.275
Base-Backbone interact. energy: -0.088
local terms energy: -70.089568
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -9.227
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: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -111.487790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.487790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.965304 (E_RNA)
where:
Base-Base interactions energy: -58.882
where: short stacking energy: -32.031
Base-Backbone interact. energy: -1.113
local terms energy: -55.970791
where:
bonds (distance) C4'-P energy: -12.536
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -4.548
Dist. restrs. and SS energy: 4.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -248.051062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.051062 (E_RNA)
where:
Base-Base interactions energy: -159.766
where: short stacking energy: -81.195
Base-Backbone interact. energy: -0.001
local terms energy: -88.284612
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -18.519
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -20.687
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: 1
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -241.100465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.100465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.163553 (E_RNA)
where:
Base-Base interactions energy: -163.421
where: short stacking energy: -79.173
Base-Backbone interact. energy: -0.900
local terms energy: -76.842304
where:
bonds (distance) C4'-P energy: -9.825
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -18.960
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -20.896
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -229.495492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.513513 (E_RNA)
where:
Base-Base interactions energy: -147.384
where: short stacking energy: -69.898
Base-Backbone interact. energy: -0.199
local terms energy: -81.930402
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -18.979
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -237.562722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.736832 (E_RNA)
where:
Base-Base interactions energy: -153.388
where: short stacking energy: -77.568
Base-Backbone interact. energy: -0.250
local terms energy: -84.098690
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -11.989
tors. eta vs tors. theta energy: -20.871
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: 6
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -197.325687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.325687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.472898 (E_RNA)
where:
Base-Base interactions energy: -123.369
where: short stacking energy: -53.233
Base-Backbone interact. energy: -0.201
local terms energy: -73.903136
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -13.664
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: 2
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -167.804595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.804595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.973629 (E_RNA)
where:
Base-Base interactions energy: -116.892
where: short stacking energy: -54.678
Base-Backbone interact. energy: -0.182
local terms energy: -63.899488
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -11.658
flat angles P-C4'-P energy: -3.232
tors. eta vs tors. theta energy: -15.880
Dist. restrs. and SS energy: 13.169 (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: 3
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -117.802595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.802595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.211119 (E_RNA)
where:
Base-Base interactions energy: -75.182
where: short stacking energy: -33.673
Base-Backbone interact. energy: -0.380
local terms energy: -43.648610
where:
bonds (distance) C4'-P energy: -14.995
bonds (distance) P-C4' energy: -9.825
flat angles C4'-P-C4' energy: -11.589
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: 0.329
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -157.655112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.655112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.755400 (E_RNA)
where:
Base-Base interactions energy: -101.368
where: short stacking energy: -37.565
Base-Backbone interact. energy: -0.235
local terms energy: -56.152102
where:
bonds (distance) C4'-P energy: -14.598
bonds (distance) P-C4' energy: -13.414
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -7.079
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: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -240.688065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.688065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.848582 (E_RNA)
where:
Base-Base interactions energy: -153.083
where: short stacking energy: -81.460
Base-Backbone interact. energy: -0.237
local terms energy: -87.527810
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -19.013
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: 1
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -231.984763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.984763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.052741 (E_RNA)
where:
Base-Base interactions energy: -148.166
where: short stacking energy: -70.726
Base-Backbone interact. energy: -1.466
local terms energy: -82.421272
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -14.238
flat angles P-C4'-P energy: -13.264
tors. eta vs tors. theta energy: -20.146
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -219.269637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.333059 (E_RNA)
where:
Base-Base interactions energy: -135.874
where: short stacking energy: -55.825
Base-Backbone interact. energy: -1.087
local terms energy: -82.372449
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -19.649
flat angles P-C4'-P energy: -11.258
tors. eta vs tors. theta energy: -14.351
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: 7
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -229.127677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.127677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.204768 (E_RNA)
where:
Base-Base interactions energy: -151.902
where: short stacking energy: -73.071
Base-Backbone interact. energy: -0.036
local terms energy: -77.266829
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -12.286
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -18.439
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: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -205.797621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.797621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.824369 (E_RNA)
where:
Base-Base interactions energy: -131.768
where: short stacking energy: -62.958
Base-Backbone interact. energy: -0.088
local terms energy: -73.968014
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -10.574
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -14.046
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: 6, replica: 2
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -183.432550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.853899 (E_RNA)
where:
Base-Base interactions energy: -123.411
where: short stacking energy: -55.659
Base-Backbone interact. energy: -1.388
local terms energy: -68.055584
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -10.857
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -10.444
Dist. restrs. and SS energy: 9.421 (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: 3
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -154.438958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.438958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.336261 (E_RNA)
where:
Base-Base interactions energy: -91.544
where: short stacking energy: -37.917
Base-Backbone interact. energy: -1.483
local terms energy: -62.309285
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -11.330
flat angles P-C4'-P energy: -3.987
tors. eta vs tors. theta energy: -10.503
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -154.165032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.165032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.695789 (E_RNA)
where:
Base-Base interactions energy: -96.719
where: short stacking energy: -43.746
Base-Backbone interact. energy: -0.110
local terms energy: -57.867495
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -14.130
flat angles P-C4'-P energy: -6.798
tors. eta vs tors. theta energy: -3.339
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -238.692205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.692205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.718051 (E_RNA)
where:
Base-Base interactions energy: -158.818
where: short stacking energy: -80.069
Base-Backbone interact. energy: -0.015
local terms energy: -79.884913
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -13.512
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -18.818
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: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -231.818023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.818023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.038282 (E_RNA)
where:
Base-Base interactions energy: -147.932
where: short stacking energy: -71.122
Base-Backbone interact. energy: -0.013
local terms energy: -84.093274
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -20.883
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: 7
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -227.381087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.381087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.431597 (E_RNA)
where:
Base-Base interactions energy: -146.862
where: short stacking energy: -68.391
Base-Backbone interact. energy: -0.122
local terms energy: -80.447779
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -17.756
flat angles P-C4'-P energy: -11.903
tors. eta vs tors. theta energy: -20.482
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -204.971239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.971239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.024811 (E_RNA)
where:
Base-Base interactions energy: -130.576
where: short stacking energy: -61.597
Base-Backbone interact. energy: 0.415
local terms energy: -74.863924
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -12.281
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -14.397
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: 5, replica: 6
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -201.665208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.665208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.673055 (E_RNA)
where:
Base-Base interactions energy: -126.276
where: short stacking energy: -54.883
Base-Backbone interact. energy: -0.223
local terms energy: -75.174346
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -18.711
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -11.396
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -158.996228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.996228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.407835 (E_RNA)
where:
Base-Base interactions energy: -100.800
where: short stacking energy: -44.556
Base-Backbone interact. energy: -0.349
local terms energy: -66.258863
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -7.658
Dist. restrs. and SS energy: 8.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -181.798691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.798691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.017187 (E_RNA)
where:
Base-Base interactions energy: -116.867
where: short stacking energy: -62.817
Base-Backbone interact. energy: -0.963
local terms energy: -64.187793
where:
bonds (distance) C4'-P energy: -13.195
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -11.264
flat angles P-C4'-P energy: -8.933
tors. eta vs tors. theta energy: -14.164
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -136.999740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.999740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.113337 (E_RNA)
where:
Base-Base interactions energy: -85.211
where: short stacking energy: -37.118
Base-Backbone interact. energy: 1.826
local terms energy: -57.728695
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -13.363
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -7.035
tors. eta vs tors. theta energy: -3.371
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -234.482012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.482012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.800148 (E_RNA)
where:
Base-Base interactions energy: -149.047
where: short stacking energy: -81.967
Base-Backbone interact. energy: -0.285
local terms energy: -85.468726
where:
bonds (distance) C4'-P energy: -15.804
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -18.706
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -241.801478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.801478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.013974 (E_RNA)
where:
Base-Base interactions energy: -150.602
where: short stacking energy: -75.945
Base-Backbone interact. energy: -0.290
local terms energy: -91.122207
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -24.477
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: 157
Temperature: 1.028571
Total energy: -232.905086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.905086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.984851 (E_RNA)
where:
Base-Base interactions energy: -152.407
where: short stacking energy: -66.957
Base-Backbone interact. energy: 0.463
local terms energy: -81.040437
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -16.044
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: 8
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -196.101589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.101589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.338606 (E_RNA)
where:
Base-Base interactions energy: -127.673
where: short stacking energy: -57.528
Base-Backbone interact. energy: -0.245
local terms energy: -68.420149
where:
bonds (distance) C4'-P energy: -12.039
bonds (distance) P-C4' energy: -18.592
flat angles C4'-P-C4' energy: -14.440
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -11.631
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: 157
Temperature: 1.157143
Total energy: -194.973295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.973295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.071490 (E_RNA)
where:
Base-Base interactions energy: -123.821
where: short stacking energy: -65.464
Base-Backbone interact. energy: -0.003
local terms energy: -71.247261
where:
bonds (distance) C4'-P energy: -9.188
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -15.470
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -15.524
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: 5
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -169.725683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.833243 (E_RNA)
where:
Base-Base interactions energy: -111.304
where: short stacking energy: -50.899
Base-Backbone interact. energy: -0.060
local terms energy: -58.469147
where:
bonds (distance) C4'-P energy: -9.319
bonds (distance) P-C4' energy: -14.849
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -10.815
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -166.586035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.586035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.448840 (E_RNA)
where:
Base-Base interactions energy: -108.434
where: short stacking energy: -56.352
Base-Backbone interact. energy: -0.490
local terms energy: -68.524279
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -13.923
flat angles C4'-P-C4' energy: -14.385
flat angles P-C4'-P energy: -12.515
tors. eta vs tors. theta energy: -10.408
Dist. restrs. and SS energy: 10.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -161.052279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.052279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.538800 (E_RNA)
where:
Base-Base interactions energy: -100.541
where: short stacking energy: -41.194
Base-Backbone interact. energy: -0.616
local terms energy: -60.382319
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -0.895
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: 7
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -252.128626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.128626 (E_RNA)
where:
Base-Base interactions energy: -162.928
where: short stacking energy: -77.667
Base-Backbone interact. energy: -0.043
local terms energy: -89.158169
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -17.417
flat angles C4'-P-C4' energy: -18.217
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -22.694
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: 4
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -224.914212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.914212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.097397 (E_RNA)
where:
Base-Base interactions energy: -144.655
where: short stacking energy: -78.416
Base-Backbone interact. energy: -0.208
local terms energy: -80.234430
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -15.830
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -22.030
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -226.711308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.711308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.731559 (E_RNA)
where:
Base-Base interactions energy: -148.017
where: short stacking energy: -62.222
Base-Backbone interact. energy: -1.236
local terms energy: -77.478268
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -18.493
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -225.643191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.643191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.925556 (E_RNA)
where:
Base-Base interactions energy: -141.809
where: short stacking energy: -61.595
Base-Backbone interact. energy: -0.585
local terms energy: -83.531803
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -20.577
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -18.233
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: 5
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -182.066780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.066780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.159917 (E_RNA)
where:
Base-Base interactions energy: -123.555
where: short stacking energy: -57.365
Base-Backbone interact. energy: -0.001
local terms energy: -58.604330
where:
bonds (distance) C4'-P energy: -9.396
bonds (distance) P-C4' energy: -12.704
flat angles C4'-P-C4' energy: -12.903
flat angles P-C4'-P energy: -5.172
tors. eta vs tors. theta energy: -18.430
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: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -188.291700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.291700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.407975 (E_RNA)
where:
Base-Base interactions energy: -120.080
where: short stacking energy: -51.312
Base-Backbone interact. energy: -0.274
local terms energy: -68.054224
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -8.624
tors. eta vs tors. theta energy: -12.177
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: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -147.551930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.551930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.245209 (E_RNA)
where:
Base-Base interactions energy: -89.315
where: short stacking energy: -41.927
Base-Backbone interact. energy: -0.753
local terms energy: -58.177330
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -14.494
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -7.135
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -158.228863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.228863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.132439 (E_RNA)
where:
Base-Base interactions energy: -110.312
where: short stacking energy: -48.383
Base-Backbone interact. energy: -0.492
local terms energy: -58.328389
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -12.203
flat angles P-C4'-P energy: -1.441
tors. eta vs tors. theta energy: -12.418
Dist. restrs. and SS energy: 10.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -254.765737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.765737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.975870 (E_RNA)
where:
Base-Base interactions energy: -165.447
where: short stacking energy: -83.602
Base-Backbone interact. energy: -0.004
local terms energy: -89.524582
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -14.423
flat angles C4'-P-C4' energy: -19.645
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -23.686
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -241.831903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.008670 (E_RNA)
where:
Base-Base interactions energy: -161.244
where: short stacking energy: -81.661
Base-Backbone interact. energy: -0.284
local terms energy: -80.480153
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -18.515
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -16.536
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: 4
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -227.272929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.272929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.297302 (E_RNA)
where:
Base-Base interactions energy: -138.676
where: short stacking energy: -71.061
Base-Backbone interact. energy: -0.121
local terms energy: -88.500307
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -16.025
flat angles P-C4'-P energy: -13.186
tors. eta vs tors. theta energy: -21.202
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: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -206.089373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.089373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.294325 (E_RNA)
where:
Base-Base interactions energy: -141.600
where: short stacking energy: -65.051
Base-Backbone interact. energy: -0.094
local terms energy: -64.601289
where:
bonds (distance) C4'-P energy: -11.296
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -4.392
tors. eta vs tors. theta energy: -14.855
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: 159
Temperature: 1.157143
Total energy: -200.998416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.998416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.196711 (E_RNA)
where:
Base-Base interactions energy: -131.527
where: short stacking energy: -66.664
Base-Backbone interact. energy: -0.001
local terms energy: -69.668834
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -8.947
flat angles C4'-P-C4' energy: -16.033
flat angles P-C4'-P energy: -7.304
tors. eta vs tors. theta energy: -19.537
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -161.771293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.939513 (E_RNA)
where:
Base-Base interactions energy: -110.795
where: short stacking energy: -48.766
Base-Backbone interact. energy: -0.224
local terms energy: -50.920554
where:
bonds (distance) C4'-P energy: -7.688
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -4.457
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: 6
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -192.524513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.524513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.702660 (E_RNA)
where:
Base-Base interactions energy: -120.644
where: short stacking energy: -58.829
Base-Backbone interact. energy: -0.098
local terms energy: -71.960434
where:
bonds (distance) C4'-P energy: -8.381
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -16.644
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: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -158.432616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.432616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.219574 (E_RNA)
where:
Base-Base interactions energy: -113.468
where: short stacking energy: -43.152
Base-Backbone interact. energy: -0.507
local terms energy: -56.243840
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -11.084
flat angles C4'-P-C4' energy: -8.734
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -9.548
Dist. restrs. and SS energy: 11.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -242.552509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.552509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.570666 (E_RNA)
where:
Base-Base interactions energy: -158.160
where: short stacking energy: -77.791
Base-Backbone interact. energy: -0.262
local terms energy: -84.148731
where:
bonds (distance) C4'-P energy: -18.125
bonds (distance) P-C4' energy: -14.000
flat angles C4'-P-C4' energy: -20.395
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -18.719
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -244.395316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.395316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.399172 (E_RNA)
where:
Base-Base interactions energy: -161.490
where: short stacking energy: -76.663
Base-Backbone interact. energy: -0.055
local terms energy: -82.854059
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -14.476
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -24.114
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: 3, replica: 4
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -214.218445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.218445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.218445 (E_RNA)
where:
Base-Base interactions energy: -136.695
where: short stacking energy: -66.220
Base-Backbone interact. energy: -0.077
local terms energy: -77.446900
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -14.287
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -20.062
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: 8
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -212.336400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.336400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.369998 (E_RNA)
where:
Base-Base interactions energy: -131.672
where: short stacking energy: -65.456
Base-Backbone interact. energy: -0.493
local terms energy: -80.205225
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -8.657
tors. eta vs tors. theta energy: -18.675
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: 5
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -202.764515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.796472 (E_RNA)
where:
Base-Base interactions energy: -127.012
where: short stacking energy: -57.117
Base-Backbone interact. energy: -0.020
local terms energy: -75.763761
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -11.254
tors. eta vs tors. theta energy: -11.263
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -173.670365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.670365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.729497 (E_RNA)
where:
Base-Base interactions energy: -107.261
where: short stacking energy: -50.107
Base-Backbone interact. energy: -0.083
local terms energy: -66.386212
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -5.125
tors. eta vs tors. theta energy: -12.244
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: 6
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -212.129431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.129431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.172302 (E_RNA)
where:
Base-Base interactions energy: -136.203
where: short stacking energy: -60.718
Base-Backbone interact. energy: -0.243
local terms energy: -75.726295
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -13.834
flat angles C4'-P-C4' energy: -15.739
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -16.436
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: 8, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -194.528639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.528639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.228845 (E_RNA)
where:
Base-Base interactions energy: -128.177
where: short stacking energy: -66.950
Base-Backbone interact. energy: -0.233
local terms energy: -75.819036
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -12.045
flat angles P-C4'-P energy: -10.534
tors. eta vs tors. theta energy: -19.431
Dist. restrs. and SS energy: 9.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -236.101750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.305824 (E_RNA)
where:
Base-Base interactions energy: -149.863
where: short stacking energy: -73.778
Base-Backbone interact. energy: -3.066
local terms energy: -83.376688
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -18.118
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: 4
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -216.250058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.250058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.251726 (E_RNA)
where:
Base-Base interactions energy: -132.556
where: short stacking energy: -64.874
Base-Backbone interact. energy: 0.295
local terms energy: -83.990584
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -16.363
flat angles C4'-P-C4' energy: -18.969
flat angles P-C4'-P energy: -11.366
tors. eta vs tors. theta energy: -19.998
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: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -241.257068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.257068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.277037 (E_RNA)
where:
Base-Base interactions energy: -157.332
where: short stacking energy: -72.107
Base-Backbone interact. energy: -0.090
local terms energy: -83.855059
where:
bonds (distance) C4'-P energy: -14.569
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -19.808
flat angles P-C4'-P energy: -8.749
tors. eta vs tors. theta energy: -22.844
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -188.437004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.437004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.509913 (E_RNA)
where:
Base-Base interactions energy: -126.110
where: short stacking energy: -55.203
Base-Backbone interact. energy: -0.153
local terms energy: -62.247605
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -19.216
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -9.319
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: 161
Temperature: 1.157143
Total energy: -194.595136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.595136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.865167 (E_RNA)
where:
Base-Base interactions energy: -122.456
where: short stacking energy: -57.189
Base-Backbone interact. energy: -0.132
local terms energy: -72.277678
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -9.477
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: 6
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -193.377739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.401220 (E_RNA)
where:
Base-Base interactions energy: -124.174
where: short stacking energy: -54.063
Base-Backbone interact. energy: -0.425
local terms energy: -68.802548
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -14.397
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -10.581
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: 7, replica: 3
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -166.328139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.328139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.395166 (E_RNA)
where:
Base-Base interactions energy: -104.496
where: short stacking energy: -45.199
Base-Backbone interact. energy: -0.305
local terms energy: -61.594545
where:
bonds (distance) C4'-P energy: -14.377
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -14.288
flat angles P-C4'-P energy: -7.464
tors. eta vs tors. theta energy: -7.031
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: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -161.130199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.817617 (E_RNA)
where:
Base-Base interactions energy: -104.566
where: short stacking energy: -45.818
Base-Backbone interact. energy: 0.128
local terms energy: -69.379295
where:
bonds (distance) C4'-P energy: -14.863
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -17.546
flat angles P-C4'-P energy: -8.701
tors. eta vs tors. theta energy: -11.561
Dist. restrs. and SS energy: 12.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -228.938956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.011067 (E_RNA)
where:
Base-Base interactions energy: -142.103
where: short stacking energy: -71.872
Base-Backbone interact. energy: -0.028
local terms energy: -86.880248
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: -20.522
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: 1
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -240.872096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.872096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.879037 (E_RNA)
where:
Base-Base interactions energy: -164.228
where: short stacking energy: -77.958
Base-Backbone interact. energy: -0.783
local terms energy: -75.868269
where:
bonds (distance) C4'-P energy: -13.239
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -13.331
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -16.569
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -210.113634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.260008 (E_RNA)
where:
Base-Base interactions energy: -131.930
where: short stacking energy: -67.847
Base-Backbone interact. energy: -0.075
local terms energy: -78.255158
where:
bonds (distance) C4'-P energy: -14.437
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -16.874
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -248.288680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.288680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.294849 (E_RNA)
where:
Base-Base interactions energy: -163.085
where: short stacking energy: -83.568
Base-Backbone interact. energy: -0.114
local terms energy: -85.095734
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -17.625
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -19.552
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: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -211.720592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.720592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.738465 (E_RNA)
where:
Base-Base interactions energy: -132.552
where: short stacking energy: -57.053
Base-Backbone interact. energy: -0.475
local terms energy: -78.711296
where:
bonds (distance) C4'-P energy: -13.353
bonds (distance) P-C4' energy: -16.667
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -13.684
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -194.422955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.422955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.422955 (E_RNA)
where:
Base-Base interactions energy: -129.016
where: short stacking energy: -61.651
Base-Backbone interact. energy: -0.623
local terms energy: -64.783536
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -15.590
flat angles C4'-P-C4' energy: -15.601
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -14.776
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: 7, replica: 3
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -184.771777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.771777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.004383 (E_RNA)
where:
Base-Base interactions energy: -119.809
where: short stacking energy: -49.525
Base-Backbone interact. energy: -0.278
local terms energy: -64.917533
where:
bonds (distance) C4'-P energy: -11.181
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -8.640
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -13.899
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -115.538966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.827970 (E_RNA)
where:
Base-Base interactions energy: -65.389
where: short stacking energy: -27.882
Base-Backbone interact. energy: 0.421
local terms energy: -61.859735
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -13.620
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -0.534
Dist. restrs. and SS energy: 11.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -234.373847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.373847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.401104 (E_RNA)
where:
Base-Base interactions energy: -146.184
where: short stacking energy: -82.139
Base-Backbone interact. energy: -0.334
local terms energy: -87.883546
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -18.358
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -21.658
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: 163
Temperature: 0.964286
Total energy: -223.630635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.630635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.878252 (E_RNA)
where:
Base-Base interactions energy: -141.920
where: short stacking energy: -70.427
Base-Backbone interact. energy: -0.001
local terms energy: -81.956590
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -16.514
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -21.222
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: 1
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -238.971427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.974590 (E_RNA)
where:
Base-Base interactions energy: -157.727
where: short stacking energy: -74.121
Base-Backbone interact. energy: -0.819
local terms energy: -80.428914
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -15.452
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -15.879
Dist. restrs. and SS energy: 0.003 (S_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: 163
Temperature: 1.092857
Total energy: -242.810627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.810627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.873672 (E_RNA)
where:
Base-Base interactions energy: -155.103
where: short stacking energy: -79.704
Base-Backbone interact. energy: -0.124
local terms energy: -87.647226
where:
bonds (distance) C4'-P energy: -17.320
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -21.438
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -189.222870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.222870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.751525 (E_RNA)
where:
Base-Base interactions energy: -118.552
where: short stacking energy: -64.359
Base-Backbone interact. energy: -0.132
local terms energy: -71.067720
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -15.203
flat angles C4'-P-C4' energy: -13.720
flat angles P-C4'-P energy: -8.852
tors. eta vs tors. theta energy: -17.278
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -187.924091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.924091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.142175 (E_RNA)
where:
Base-Base interactions energy: -115.843
where: short stacking energy: -52.945
Base-Backbone interact. energy: -0.119
local terms energy: -72.179689
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -11.149
tors. eta vs tors. theta energy: -8.461
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -174.692981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.843244 (E_RNA)
where:
Base-Base interactions energy: -110.392
where: short stacking energy: -49.662
Base-Backbone interact. energy: 0.370
local terms energy: -64.821385
where:
bonds (distance) C4'-P energy: -14.764
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -9.548
flat angles P-C4'-P energy: -12.773
tors. eta vs tors. theta energy: -10.831
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -139.249027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.249027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.780957 (E_RNA)
where:
Base-Base interactions energy: -91.177
where: short stacking energy: -41.082
Base-Backbone interact. energy: -0.406
local terms energy: -58.198722
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -18.497
flat angles C4'-P-C4' energy: -10.484
flat angles P-C4'-P energy: -3.923
tors. eta vs tors. theta energy: -10.097
Dist. restrs. and SS energy: 10.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -254.943866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.943866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.987610 (E_RNA)
where:
Base-Base interactions energy: -164.103
where: short stacking energy: -83.849
Base-Backbone interact. energy: -0.000
local terms energy: -90.884382
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -9.863
tors. eta vs tors. theta energy: -25.914
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -235.697561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.806482 (E_RNA)
where:
Base-Base interactions energy: -139.008
where: short stacking energy: -77.651
Base-Backbone interact. energy: -0.192
local terms energy: -96.606613
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -18.524
flat angles P-C4'-P energy: -13.836
tors. eta vs tors. theta energy: -24.926
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -240.345227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.345227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.415699 (E_RNA)
where:
Base-Base interactions energy: -160.947
where: short stacking energy: -85.509
Base-Backbone interact. energy: 0.792
local terms energy: -80.260125
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -7.178
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -21.027
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -205.076705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.076705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.286223 (E_RNA)
where:
Base-Base interactions energy: -141.112
where: short stacking energy: -65.083
Base-Backbone interact. energy: -0.189
local terms energy: -63.985198
where:
bonds (distance) C4'-P energy: -12.084
bonds (distance) P-C4' energy: -15.753
flat angles C4'-P-C4' energy: -11.868
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -15.027
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: 8
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -188.823695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.881125 (E_RNA)
where:
Base-Base interactions energy: -116.028
where: short stacking energy: -53.519
Base-Backbone interact. energy: -0.060
local terms energy: -72.792453
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -14.779
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -12.305
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: 6
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -189.618587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.618587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.925993 (E_RNA)
where:
Base-Base interactions energy: -118.296
where: short stacking energy: -55.547
Base-Backbone interact. energy: -0.230
local terms energy: -71.400370
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -16.387
flat angles C4'-P-C4' energy: -11.229
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -13.597
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: 3
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -171.480274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.480274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.511770 (E_RNA)
where:
Base-Base interactions energy: -119.065
where: short stacking energy: -52.281
Base-Backbone interact. energy: 1.625
local terms energy: -54.072066
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -11.740
flat angles P-C4'-P energy: -4.935
tors. eta vs tors. theta energy: -6.974
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: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -134.515794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.515794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.345235 (E_RNA)
where:
Base-Base interactions energy: -90.739
where: short stacking energy: -31.724
Base-Backbone interact. energy: 0.278
local terms energy: -53.884298
where:
bonds (distance) C4'-P energy: -14.730
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -6.770
flat angles P-C4'-P energy: -8.558
tors. eta vs tors. theta energy: -6.352
Dist. restrs. and SS energy: 9.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -253.820985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.820985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.875115 (E_RNA)
where:
Base-Base interactions energy: -168.510
where: short stacking energy: -77.814
Base-Backbone interact. energy: -0.181
local terms energy: -85.183955
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -18.559
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -21.618
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: 4
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -233.574892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.574892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.574892 (E_RNA)
where:
Base-Base interactions energy: -154.006
where: short stacking energy: -82.580
Base-Backbone interact. energy: -0.432
local terms energy: -79.136522
where:
bonds (distance) C4'-P energy: -11.039
bonds (distance) P-C4' energy: -15.509
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -23.254
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: 3, replica: 7
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -235.916226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.916226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.101633 (E_RNA)
where:
Base-Base interactions energy: -148.837
where: short stacking energy: -69.446
Base-Backbone interact. energy: -0.008
local terms energy: -87.256221
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -16.571
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -19.847
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: 8
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -227.730725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.730725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.800169 (E_RNA)
where:
Base-Base interactions energy: -138.703
where: short stacking energy: -70.666
Base-Backbone interact. energy: -0.002
local terms energy: -89.096004
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -17.608
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -20.090
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: 5, replica: 1
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -209.198822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.198822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.224433 (E_RNA)
where:
Base-Base interactions energy: -139.358
where: short stacking energy: -56.838
Base-Backbone interact. energy: -0.994
local terms energy: -68.871644
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -13.187
tors. eta vs tors. theta energy: -11.696
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: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -183.315632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.867998 (E_RNA)
where:
Base-Base interactions energy: -120.160
where: short stacking energy: -52.456
Base-Backbone interact. energy: -0.013
local terms energy: -63.694517
where:
bonds (distance) C4'-P energy: -10.660
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -15.598
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -11.687
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -164.675219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.675219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.913705 (E_RNA)
where:
Base-Base interactions energy: -104.356
where: short stacking energy: -44.471
Base-Backbone interact. energy: -0.373
local terms energy: -60.184154
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -13.834
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -6.240
tors. eta vs tors. theta energy: -9.887
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: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -144.493556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.493556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.969779 (E_RNA)
where:
Base-Base interactions energy: -101.708
where: short stacking energy: -43.947
Base-Backbone interact. energy: -0.545
local terms energy: -53.716340
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -10.417
flat angles P-C4'-P energy: -1.921
tors. eta vs tors. theta energy: -7.948
Dist. restrs. and SS energy: 11.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -257.795957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.795957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.814632 (E_RNA)
where:
Base-Base interactions energy: -164.135
where: short stacking energy: -83.033
Base-Backbone interact. energy: -0.005
local terms energy: -93.674668
where:
bonds (distance) C4'-P energy: -16.566
bonds (distance) P-C4' energy: -20.032
flat angles C4'-P-C4' energy: -17.051
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -26.360
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: 2, replica: 4
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -213.485897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.485897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.544346 (E_RNA)
where:
Base-Base interactions energy: -127.191
where: short stacking energy: -61.268
Base-Backbone interact. energy: -0.165
local terms energy: -86.187701
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -20.235
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -15.954
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: 8
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -215.796880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.796880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.936353 (E_RNA)
where:
Base-Base interactions energy: -131.915
where: short stacking energy: -68.310
Base-Backbone interact. energy: -0.315
local terms energy: -83.706574
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -17.602
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -18.546
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -238.890722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.890722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.890722 (E_RNA)
where:
Base-Base interactions energy: -154.797
where: short stacking energy: -78.311
Base-Backbone interact. energy: -0.049
local terms energy: -84.044189
where:
bonds (distance) C4'-P energy: -13.554
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -19.500
flat angles P-C4'-P energy: -12.485
tors. eta vs tors. theta energy: -22.100
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: 5, replica: 1
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -191.504151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.504151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.828784 (E_RNA)
where:
Base-Base interactions energy: -129.475
where: short stacking energy: -52.557
Base-Backbone interact. energy: 1.488
local terms energy: -63.842105
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -16.745
flat angles C4'-P-C4' energy: -13.975
flat angles P-C4'-P energy: -7.135
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -173.592836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.592836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.837146 (E_RNA)
where:
Base-Base interactions energy: -113.280
where: short stacking energy: -48.444
Base-Backbone interact. energy: -0.388
local terms energy: -60.168513
where:
bonds (distance) C4'-P energy: -12.914
bonds (distance) P-C4' energy: -14.551
flat angles C4'-P-C4' energy: -12.052
flat angles P-C4'-P energy: -9.182
tors. eta vs tors. theta energy: -11.469
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: 3
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -169.302657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.302657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.922058 (E_RNA)
where:
Base-Base interactions energy: -106.583
where: short stacking energy: -50.889
Base-Backbone interact. energy: -0.346
local terms energy: -62.992927
where:
bonds (distance) C4'-P energy: -20.741
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -9.195
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -11.430
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -130.740096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.089398 (E_RNA)
where:
Base-Base interactions energy: -87.580
where: short stacking energy: -35.895
Base-Backbone interact. energy: -0.815
local terms energy: -49.695257
where:
bonds (distance) C4'-P energy: -13.737
bonds (distance) P-C4' energy: -15.471
flat angles C4'-P-C4' energy: -15.667
flat angles P-C4'-P energy: -1.225
tors. eta vs tors. theta energy: -3.596
Dist. restrs. and SS energy: 7.349 (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: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -250.460830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.460830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.498392 (E_RNA)
where:
Base-Base interactions energy: -154.766
where: short stacking energy: -79.927
Base-Backbone interact. energy: -0.521
local terms energy: -95.210541
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -18.489
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -225.785220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.785220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.802572 (E_RNA)
where:
Base-Base interactions energy: -137.992
where: short stacking energy: -71.035
Base-Backbone interact. energy: -0.075
local terms energy: -87.735925
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -23.068
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -211.126847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.126847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.129277 (E_RNA)
where:
Base-Base interactions energy: -130.376
where: short stacking energy: -64.010
Base-Backbone interact. energy: -0.030
local terms energy: -80.722946
where:
bonds (distance) C4'-P energy: -13.015
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -17.054
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: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -210.680798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.680798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.917412 (E_RNA)
where:
Base-Base interactions energy: -135.824
where: short stacking energy: -64.848
Base-Backbone interact. energy: -0.547
local terms energy: -74.546316
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -18.190
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -11.212
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: 7
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -228.238384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.238384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.356645 (E_RNA)
where:
Base-Base interactions energy: -148.374
where: short stacking energy: -70.966
Base-Backbone interact. energy: -0.199
local terms energy: -79.783384
where:
bonds (distance) C4'-P energy: -15.596
bonds (distance) P-C4' energy: -16.969
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -19.319
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: 3
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -166.932694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.932694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.060726 (E_RNA)
where:
Base-Base interactions energy: -101.743
where: short stacking energy: -44.828
Base-Backbone interact. energy: -0.117
local terms energy: -65.200795
where:
bonds (distance) C4'-P energy: -11.894
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -12.943
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -9.248
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: 7, replica: 6
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -167.553898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.673687 (E_RNA)
where:
Base-Base interactions energy: -111.657
where: short stacking energy: -48.428
Base-Backbone interact. energy: 0.069
local terms energy: -56.085552
where:
bonds (distance) C4'-P energy: -6.877
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -14.511
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -6.532
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: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -125.327206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.027711 (E_RNA)
where:
Base-Base interactions energy: -81.891
where: short stacking energy: -27.239
Base-Backbone interact. energy: -0.040
local terms energy: -55.096294
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -11.640
flat angles C4'-P-C4' energy: -14.866
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: 0.186
Dist. restrs. and SS energy: 11.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -229.741850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.741850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.770761 (E_RNA)
where:
Base-Base interactions energy: -147.061
where: short stacking energy: -76.022
Base-Backbone interact. energy: -0.025
local terms energy: -82.684403
where:
bonds (distance) C4'-P energy: -16.866
bonds (distance) P-C4' energy: -15.367
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -8.265
tors. eta vs tors. theta energy: -24.042
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -219.375436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.375436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.515328 (E_RNA)
where:
Base-Base interactions energy: -137.555
where: short stacking energy: -72.419
Base-Backbone interact. energy: -0.101
local terms energy: -81.860111
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -18.938
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -18.819
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: 1
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -225.269502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.499454 (E_RNA)
where:
Base-Base interactions energy: -153.240
where: short stacking energy: -71.684
Base-Backbone interact. energy: -0.020
local terms energy: -72.240060
where:
bonds (distance) C4'-P energy: -10.603
bonds (distance) P-C4' energy: -12.246
flat angles C4'-P-C4' energy: -17.830
flat angles P-C4'-P energy: -12.177
tors. eta vs tors. theta energy: -19.384
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -199.428958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.428958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.636715 (E_RNA)
where:
Base-Base interactions energy: -135.423
where: short stacking energy: -67.475
Base-Backbone interact. energy: -0.091
local terms energy: -64.122569
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -13.301
flat angles C4'-P-C4' energy: -14.865
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -13.331
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -225.350030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.350030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.448791 (E_RNA)
where:
Base-Base interactions energy: -150.809
where: short stacking energy: -75.424
Base-Backbone interact. energy: -0.041
local terms energy: -74.598317
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -13.967
flat angles C4'-P-C4' energy: -15.489
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -19.705
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: 3
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -169.254792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.254792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.344968 (E_RNA)
where:
Base-Base interactions energy: -102.514
where: short stacking energy: -46.737
Base-Backbone interact. energy: -0.196
local terms energy: -66.634935
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -12.569
flat angles C4'-P-C4' energy: -15.790
flat angles P-C4'-P energy: -13.775
tors. eta vs tors. theta energy: -7.181
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -135.926056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.926056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.460802 (E_RNA)
where:
Base-Base interactions energy: -86.899
where: short stacking energy: -40.741
Base-Backbone interact. energy: -0.486
local terms energy: -58.075822
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -12.424
flat angles C4'-P-C4' energy: -19.152
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -5.105
Dist. restrs. and SS energy: 9.535 (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: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -165.948762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.948762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.085760 (E_RNA)
where:
Base-Base interactions energy: -113.023
where: short stacking energy: -46.885
Base-Backbone interact. energy: 0.087
local terms energy: -53.149549
where:
bonds (distance) C4'-P energy: -14.150
bonds (distance) P-C4' energy: -15.471
flat angles C4'-P-C4' energy: -8.488
flat angles P-C4'-P energy: -8.373
tors. eta vs tors. theta energy: -6.667
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: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -228.786307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.786307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.786307 (E_RNA)
where:
Base-Base interactions energy: -150.952
where: short stacking energy: -67.695
Base-Backbone interact. energy: 0.500
local terms energy: -78.334627
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -15.259
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -14.366
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: 1
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -235.546825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.546825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.586114 (E_RNA)
where:
Base-Base interactions energy: -157.072
where: short stacking energy: -67.098
Base-Backbone interact. energy: -0.007
local terms energy: -78.507368
where:
bonds (distance) C4'-P energy: -11.020
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -17.471
flat angles P-C4'-P energy: -14.378
tors. eta vs tors. theta energy: -20.736
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -235.730462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.730462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.767861 (E_RNA)
where:
Base-Base interactions energy: -151.375
where: short stacking energy: -77.154
Base-Backbone interact. energy: -0.405
local terms energy: -83.987481
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -10.214
tors. eta vs tors. theta energy: -23.676
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: 7
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -205.762718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.154054 (E_RNA)
where:
Base-Base interactions energy: -129.660
where: short stacking energy: -54.872
Base-Backbone interact. energy: -0.226
local terms energy: -76.268592
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -15.638
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -195.509370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.509370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.644514 (E_RNA)
where:
Base-Base interactions energy: -125.360
where: short stacking energy: -59.643
Base-Backbone interact. energy: -0.111
local terms energy: -70.173972
where:
bonds (distance) C4'-P energy: -12.587
bonds (distance) P-C4' energy: -13.001
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -13.395
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -172.138826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.138826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.333405 (E_RNA)
where:
Base-Base interactions energy: -106.379
where: short stacking energy: -49.937
Base-Backbone interact. energy: -0.027
local terms energy: -65.927756
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -18.035
flat angles C4'-P-C4' energy: -14.014
flat angles P-C4'-P energy: -5.628
tors. eta vs tors. theta energy: -10.213
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -127.230625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.230625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.655161 (E_RNA)
where:
Base-Base interactions energy: -82.683
where: short stacking energy: -32.635
Base-Backbone interact. energy: 1.687
local terms energy: -53.659482
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -12.008
flat angles C4'-P-C4' energy: -17.346
flat angles P-C4'-P energy: -6.608
tors. eta vs tors. theta energy: -5.059
Dist. restrs. and SS energy: 7.425 (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: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -151.160494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.378929 (E_RNA)
where:
Base-Base interactions energy: -101.499
where: short stacking energy: -49.007
Base-Backbone interact. energy: 0.185
local terms energy: -50.064051
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -11.051
flat angles C4'-P-C4' energy: -8.764
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -6.718
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: 1, replica: 1
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -242.746186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.776601 (E_RNA)
where:
Base-Base interactions energy: -155.916
where: short stacking energy: -70.838
Base-Backbone interact. energy: -0.374
local terms energy: -86.486253
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -14.632
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -22.370
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -236.949671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.949671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.949671 (E_RNA)
where:
Base-Base interactions energy: -155.268
where: short stacking energy: -80.718
Base-Backbone interact. energy: 0.008
local terms energy: -81.689990
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -20.380
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: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -213.456751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.456751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.463464 (E_RNA)
where:
Base-Base interactions energy: -140.463
where: short stacking energy: -64.953
Base-Backbone interact. energy: -0.273
local terms energy: -72.727416
where:
bonds (distance) C4'-P energy: -12.697
bonds (distance) P-C4' energy: -12.703
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -16.116
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -216.916341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.916341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.924411 (E_RNA)
where:
Base-Base interactions energy: -137.554
where: short stacking energy: -67.483
Base-Backbone interact. energy: -0.001
local terms energy: -79.369003
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -19.307
flat angles C4'-P-C4' energy: -15.232
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -16.345
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -192.998282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.998282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.056393 (E_RNA)
where:
Base-Base interactions energy: -124.482
where: short stacking energy: -61.417
Base-Backbone interact. energy: -0.570
local terms energy: -68.004449
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -12.137
flat angles C4'-P-C4' energy: -12.613
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -12.174
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -159.029828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.029828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.167223 (E_RNA)
where:
Base-Base interactions energy: -95.795
where: short stacking energy: -45.977
Base-Backbone interact. energy: -0.450
local terms energy: -62.922209
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -12.088
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -9.900
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -163.426286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.426286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.761430 (E_RNA)
where:
Base-Base interactions energy: -104.429
where: short stacking energy: -37.096
Base-Backbone interact. energy: 3.518
local terms energy: -62.849913
where:
bonds (distance) C4'-P energy: -12.272
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -15.570
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -7.504
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: 2
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -116.570637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.570637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.623176 (E_RNA)
where:
Base-Base interactions energy: -70.616
where: short stacking energy: -34.469
Base-Backbone interact. energy: -0.256
local terms energy: -55.751223
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -14.775
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: -0.961
Dist. restrs. and SS energy: 10.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -237.908056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.908056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.944687 (E_RNA)
where:
Base-Base interactions energy: -151.081
where: short stacking energy: -71.754
Base-Backbone interact. energy: -0.907
local terms energy: -85.957577
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -19.379
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -17.745
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -221.152293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.152293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.443145 (E_RNA)
where:
Base-Base interactions energy: -149.571
where: short stacking energy: -64.887
Base-Backbone interact. energy: -0.084
local terms energy: -71.787891
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -13.025
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: 8
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -222.694208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.799068 (E_RNA)
where:
Base-Base interactions energy: -143.175
where: short stacking energy: -64.930
Base-Backbone interact. energy: -0.444
local terms energy: -79.180078
where:
bonds (distance) C4'-P energy: -13.083
bonds (distance) P-C4' energy: -18.852
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -16.378
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: 5
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -226.308348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.308348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.391517 (E_RNA)
where:
Base-Base interactions energy: -156.664
where: short stacking energy: -71.086
Base-Backbone interact. energy: 0.215
local terms energy: -69.942676
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -14.098
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -6.809
tors. eta vs tors. theta energy: -19.750
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -182.426875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.426875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.475911 (E_RNA)
where:
Base-Base interactions energy: -114.893
where: short stacking energy: -43.584
Base-Backbone interact. energy: -0.784
local terms energy: -66.798524
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -16.054
flat angles P-C4'-P energy: -9.506
tors. eta vs tors. theta energy: -6.211
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -171.510668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.510668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.718068 (E_RNA)
where:
Base-Base interactions energy: -110.520
where: short stacking energy: -46.642
Base-Backbone interact. energy: -0.123
local terms energy: -61.075266
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -15.795
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -8.640
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -154.300714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.300714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.690434 (E_RNA)
where:
Base-Base interactions energy: -98.802
where: short stacking energy: -45.218
Base-Backbone interact. energy: -0.237
local terms energy: -55.651631
where:
bonds (distance) C4'-P energy: -6.588
bonds (distance) P-C4' energy: -15.568
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -1.146
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -110.431969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.431969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.523080 (E_RNA)
where:
Base-Base interactions energy: -57.728
where: short stacking energy: -23.589
Base-Backbone interact. energy: -1.384
local terms energy: -59.411683
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -16.812
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: 0.025
Dist. restrs. and SS energy: 8.091 (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: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -228.707929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.707929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.711489 (E_RNA)
where:
Base-Base interactions energy: -146.973
where: short stacking energy: -66.040
Base-Backbone interact. energy: -0.138
local terms energy: -81.601172
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -20.212
flat angles C4'-P-C4' energy: -18.816
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -16.233
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: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -237.891092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.891092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.184645 (E_RNA)
where:
Base-Base interactions energy: -153.189
where: short stacking energy: -75.602
Base-Backbone interact. energy: -0.132
local terms energy: -84.863966
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -16.245
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -20.657
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: 8
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -227.758867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.758867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.831738 (E_RNA)
where:
Base-Base interactions energy: -147.989
where: short stacking energy: -71.589
Base-Backbone interact. energy: -0.736
local terms energy: -79.106121
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -16.669
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: 5
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -233.792096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.792096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.860884 (E_RNA)
where:
Base-Base interactions energy: -151.033
where: short stacking energy: -69.467
Base-Backbone interact. energy: -0.528
local terms energy: -82.299473
where:
bonds (distance) C4'-P energy: -12.487
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -22.538
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: 5, replica: 6
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -173.004782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.004782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.118114 (E_RNA)
where:
Base-Base interactions energy: -105.188
where: short stacking energy: -52.704
Base-Backbone interact. energy: -0.039
local terms energy: -67.890524
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -15.592
flat angles C4'-P-C4' energy: -16.786
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -7.110
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -197.304413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.379578 (E_RNA)
where:
Base-Base interactions energy: -116.093
where: short stacking energy: -65.512
Base-Backbone interact. energy: 0.102
local terms energy: -81.388271
where:
bonds (distance) C4'-P energy: -14.979
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -13.511
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -117.300870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.300870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.038869 (E_RNA)
where:
Base-Base interactions energy: -67.071
where: short stacking energy: -44.994
Base-Backbone interact. energy: -0.491
local terms energy: -56.476496
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -14.920
flat angles P-C4'-P energy: -3.661
tors. eta vs tors. theta energy: -5.703
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -154.448049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.448049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.453529 (E_RNA)
where:
Base-Base interactions energy: -95.883
where: short stacking energy: -41.170
Base-Backbone interact. energy: -0.099
local terms energy: -58.471433
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -15.273
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -4.915
tors. eta vs tors. theta energy: -9.460
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -240.805194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.805194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.836522 (E_RNA)
where:
Base-Base interactions energy: -154.896
where: short stacking energy: -69.557
Base-Backbone interact. energy: -0.750
local terms energy: -85.190674
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -16.754
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: 173
Temperature: 0.964286
Total energy: -233.621450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.621450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.698700 (E_RNA)
where:
Base-Base interactions energy: -151.285
where: short stacking energy: -78.748
Base-Backbone interact. energy: -0.002
local terms energy: -82.412233
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -15.003
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -24.167
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: 1
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -237.093740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.093740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.172619 (E_RNA)
where:
Base-Base interactions energy: -157.403
where: short stacking energy: -72.835
Base-Backbone interact. energy: -0.266
local terms energy: -79.502699
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -7.824
tors. eta vs tors. theta energy: -19.292
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: 5
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -225.225967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.225967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.266851 (E_RNA)
where:
Base-Base interactions energy: -146.562
where: short stacking energy: -69.752
Base-Backbone interact. energy: -0.035
local terms energy: -78.670213
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -14.182
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -19.384
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: 6
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -173.671865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.716323 (E_RNA)
where:
Base-Base interactions energy: -103.944
where: short stacking energy: -42.625
Base-Backbone interact. energy: -0.147
local terms energy: -69.625483
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -15.958
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -5.681
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: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -175.522717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.522717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.536426 (E_RNA)
where:
Base-Base interactions energy: -111.267
where: short stacking energy: -40.748
Base-Backbone interact. energy: -0.122
local terms energy: -64.147193
where:
bonds (distance) C4'-P energy: -16.485
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -6.311
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: 2
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -129.158825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.158825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.646363 (E_RNA)
where:
Base-Base interactions energy: -69.517
where: short stacking energy: -36.757
Base-Backbone interact. energy: -1.427
local terms energy: -63.702146
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -10.907
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -6.957
Dist. restrs. and SS energy: 5.488 (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: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -161.483117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.537282 (E_RNA)
where:
Base-Base interactions energy: -107.151
where: short stacking energy: -45.074
Base-Backbone interact. energy: -0.038
local terms energy: -54.348536
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -10.752
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -9.896
tors. eta vs tors. theta energy: -6.675
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: 1, replica: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -227.890740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.890740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.911409 (E_RNA)
where:
Base-Base interactions energy: -149.792
where: short stacking energy: -63.805
Base-Backbone interact. energy: -0.220
local terms energy: -77.898839
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -16.609
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -224.743678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.743678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.934333 (E_RNA)
where:
Base-Base interactions energy: -143.061
where: short stacking energy: -62.207
Base-Backbone interact. energy: -0.241
local terms energy: -81.633135
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -16.538
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -19.726
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: 5
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -235.659319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.843069 (E_RNA)
where:
Base-Base interactions energy: -154.350
where: short stacking energy: -69.214
Base-Backbone interact. energy: -0.163
local terms energy: -81.330003
where:
bonds (distance) C4'-P energy: -11.033
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -21.763
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: 1
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -231.743850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.743850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.905033 (E_RNA)
where:
Base-Base interactions energy: -147.724
where: short stacking energy: -67.528
Base-Backbone interact. energy: -0.176
local terms energy: -84.004901
where:
bonds (distance) C4'-P energy: -18.821
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -7.652
tors. eta vs tors. theta energy: -21.148
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -196.549641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.549641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.741728 (E_RNA)
where:
Base-Base interactions energy: -129.225
where: short stacking energy: -58.421
Base-Backbone interact. energy: -0.823
local terms energy: -66.693671
where:
bonds (distance) C4'-P energy: -16.055
bonds (distance) P-C4' energy: -13.480
flat angles C4'-P-C4' energy: -16.056
flat angles P-C4'-P energy: -7.028
tors. eta vs tors. theta energy: -14.074
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: 6
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -165.351645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.351645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.474390 (E_RNA)
where:
Base-Base interactions energy: -100.643
where: short stacking energy: -44.731
Base-Backbone interact. energy: -0.264
local terms energy: -64.567175
where:
bonds (distance) C4'-P energy: -11.017
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -6.747
tors. eta vs tors. theta energy: -12.698
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: 3
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -167.651277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.942597 (E_RNA)
where:
Base-Base interactions energy: -103.487
where: short stacking energy: -42.608
Base-Backbone interact. energy: -0.184
local terms energy: -64.272189
where:
bonds (distance) C4'-P energy: -17.931
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -7.492
tors. eta vs tors. theta energy: -8.441
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: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -94.429518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.429518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.012542 (E_RNA)
where:
Base-Base interactions energy: -61.049
where: short stacking energy: -27.291
Base-Backbone interact. energy: -1.129
local terms energy: -40.834428
where:
bonds (distance) C4'-P energy: -7.490
bonds (distance) P-C4' energy: -11.700
flat angles C4'-P-C4' energy: -10.763
flat angles P-C4'-P energy: -6.726
tors. eta vs tors. theta energy: -4.155
Dist. restrs. and SS energy: 8.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -223.867712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.944295 (E_RNA)
where:
Base-Base interactions energy: -144.167
where: short stacking energy: -54.499
Base-Backbone interact. energy: -0.417
local terms energy: -79.361062
where:
bonds (distance) C4'-P energy: -17.918
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -17.870
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -16.284
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: 5
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -224.449994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.453649 (E_RNA)
where:
Base-Base interactions energy: -142.114
where: short stacking energy: -62.540
Base-Backbone interact. energy: -0.146
local terms energy: -82.193790
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -18.157
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -17.509
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: 3, replica: 8
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -211.684417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.684417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.746521 (E_RNA)
where:
Base-Base interactions energy: -132.465
where: short stacking energy: -72.558
Base-Backbone interact. energy: -0.028
local terms energy: -79.253244
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -18.167
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -221.991984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.991984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.041474 (E_RNA)
where:
Base-Base interactions energy: -145.743
where: short stacking energy: -61.384
Base-Backbone interact. energy: -0.764
local terms energy: -75.534593
where:
bonds (distance) C4'-P energy: -12.057
bonds (distance) P-C4' energy: -19.061
flat angles C4'-P-C4' energy: -19.598
flat angles P-C4'-P energy: -12.950
tors. eta vs tors. theta energy: -11.869
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -197.293168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.293168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.345062 (E_RNA)
where:
Base-Base interactions energy: -120.117
where: short stacking energy: -57.104
Base-Backbone interact. energy: -0.690
local terms energy: -76.538064
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -16.764
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: 6, replica: 3
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -185.593924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.593924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.603337 (E_RNA)
where:
Base-Base interactions energy: -114.015
where: short stacking energy: -46.048
Base-Backbone interact. energy: -0.073
local terms energy: -71.515822
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -14.104
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -7.899
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -172.147019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.147019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.224925 (E_RNA)
where:
Base-Base interactions energy: -111.009
where: short stacking energy: -53.835
Base-Backbone interact. energy: -0.002
local terms energy: -61.214464
where:
bonds (distance) C4'-P energy: -16.876
bonds (distance) P-C4' energy: -13.282
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -3.791
tors. eta vs tors. theta energy: -13.178
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: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -102.344263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.344263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.660908 (E_RNA)
where:
Base-Base interactions energy: -57.537
where: short stacking energy: -30.285
Base-Backbone interact. energy: -2.114
local terms energy: -57.009788
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -12.659
flat angles C4'-P-C4' energy: -14.684
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -5.140
Dist. restrs. and SS energy: 14.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -227.309238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.309238 (E_RNA)
where:
Base-Base interactions energy: -139.664
where: short stacking energy: -62.456
Base-Backbone interact. energy: -0.299
local terms energy: -87.346016
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -20.007
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: 7
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -226.725458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.725458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.845134 (E_RNA)
where:
Base-Base interactions energy: -151.455
where: short stacking energy: -63.441
Base-Backbone interact. energy: 0.166
local terms energy: -75.556156
where:
bonds (distance) C4'-P energy: -14.556
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -12.976
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -18.035
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: 176
Temperature: 1.028571
Total energy: -233.097478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.097478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.102213 (E_RNA)
where:
Base-Base interactions energy: -152.487
where: short stacking energy: -73.553
Base-Backbone interact. energy: -0.143
local terms energy: -80.472758
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.651
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -18.766
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -196.201658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.201658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.201658 (E_RNA)
where:
Base-Base interactions energy: -127.923
where: short stacking energy: -60.637
Base-Backbone interact. energy: 0.822
local terms energy: -69.100936
where:
bonds (distance) C4'-P energy: -14.743
bonds (distance) P-C4' energy: -13.333
flat angles C4'-P-C4' energy: -14.257
flat angles P-C4'-P energy: -8.502
tors. eta vs tors. theta energy: -18.266
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: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -192.055935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.055935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.108877 (E_RNA)
where:
Base-Base interactions energy: -123.549
where: short stacking energy: -61.564
Base-Backbone interact. energy: -0.120
local terms energy: -68.439429
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -5.254
tors. eta vs tors. theta energy: -17.184
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: 6, replica: 3
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -171.553464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.553464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.789868 (E_RNA)
where:
Base-Base interactions energy: -105.548
where: short stacking energy: -45.892
Base-Backbone interact. energy: -0.092
local terms energy: -66.149980
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -9.293
tors. eta vs tors. theta energy: -6.330
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: 176
Temperature: 1.285714
Total energy: -174.628929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.628929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.858837 (E_RNA)
where:
Base-Base interactions energy: -108.612
where: short stacking energy: -58.196
Base-Backbone interact. energy: -0.042
local terms energy: -66.204518
where:
bonds (distance) C4'-P energy: -12.498
bonds (distance) P-C4' energy: -13.739
flat angles C4'-P-C4' energy: -16.575
flat angles P-C4'-P energy: -6.653
tors. eta vs tors. theta energy: -16.738
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: 176
Temperature: 1.350000
Total energy: -89.634116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.880930 (E_RNA)
where:
Base-Base interactions energy: -40.683
where: short stacking energy: -24.955
Base-Backbone interact. energy: -1.182
local terms energy: -50.016162
where:
bonds (distance) C4'-P energy: -11.402
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -10.948
flat angles P-C4'-P energy: -7.120
tors. eta vs tors. theta energy: -1.551
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -239.957041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.957041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.147275 (E_RNA)
where:
Base-Base interactions energy: -149.924
where: short stacking energy: -69.530
Base-Backbone interact. energy: -0.323
local terms energy: -89.899801
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -18.277
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -16.845
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: 177
Temperature: 0.964286
Total energy: -234.101856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.101856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.127532 (E_RNA)
where:
Base-Base interactions energy: -157.105
where: short stacking energy: -74.726
Base-Backbone interact. energy: -0.019
local terms energy: -77.003750
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -15.831
flat angles C4'-P-C4' energy: -16.078
flat angles P-C4'-P energy: -10.752
tors. eta vs tors. theta energy: -18.079
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: 3, replica: 7
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -219.225257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.612009 (E_RNA)
where:
Base-Base interactions energy: -141.238
where: short stacking energy: -60.721
Base-Backbone interact. energy: 0.558
local terms energy: -78.931496
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -14.416
flat angles C4'-P-C4' energy: -20.218
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -13.146
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -200.331179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.331179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.336852 (E_RNA)
where:
Base-Base interactions energy: -128.196
where: short stacking energy: -62.815
Base-Backbone interact. energy: -0.024
local terms energy: -72.117100
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -16.933
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -11.445
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: 5, replica: 8
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -186.837297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.008777 (E_RNA)
where:
Base-Base interactions energy: -112.128
where: short stacking energy: -51.377
Base-Backbone interact. energy: -0.476
local terms energy: -74.405101
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -17.764
flat angles C4'-P-C4' energy: -14.016
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -158.577053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.577053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.611065 (E_RNA)
where:
Base-Base interactions energy: -115.545
where: short stacking energy: -42.703
Base-Backbone interact. energy: 0.465
local terms energy: -43.530670
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -12.844
flat angles P-C4'-P energy: -1.041
tors. eta vs tors. theta energy: 1.353
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: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -179.865518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.865518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.882404 (E_RNA)
where:
Base-Base interactions energy: -112.838
where: short stacking energy: -48.516
Base-Backbone interact. energy: -0.186
local terms energy: -66.857994
where:
bonds (distance) C4'-P energy: -14.109
bonds (distance) P-C4' energy: -13.585
flat angles C4'-P-C4' energy: -18.874
flat angles P-C4'-P energy: -8.271
tors. eta vs tors. theta energy: -12.020
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -100.605202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.605202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.423187 (E_RNA)
where:
Base-Base interactions energy: -59.904
where: short stacking energy: -27.677
Base-Backbone interact. energy: -0.083
local terms energy: -47.436809
where:
bonds (distance) C4'-P energy: -11.734
bonds (distance) P-C4' energy: -11.978
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -8.020
tors. eta vs tors. theta energy: -0.342
Dist. restrs. and SS energy: 6.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -219.649838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.649838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.649838 (E_RNA)
where:
Base-Base interactions energy: -136.024
where: short stacking energy: -63.601
Base-Backbone interact. energy: -0.334
local terms energy: -83.292158
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -18.391
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -17.044
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: 5
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -227.719807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.719807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.748702 (E_RNA)
where:
Base-Base interactions energy: -148.821
where: short stacking energy: -68.253
Base-Backbone interact. energy: -0.249
local terms energy: -78.678976
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -21.957
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: 7
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -221.234663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.234663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.324743 (E_RNA)
where:
Base-Base interactions energy: -148.002
where: short stacking energy: -60.618
Base-Backbone interact. energy: -0.710
local terms energy: -72.612551
where:
bonds (distance) C4'-P energy: -12.062
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -18.210
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -210.266843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.266843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.285881 (E_RNA)
where:
Base-Base interactions energy: -132.966
where: short stacking energy: -62.561
Base-Backbone interact. energy: -0.883
local terms energy: -76.437275
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -13.922
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -17.285
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: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -188.606997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.111305 (E_RNA)
where:
Base-Base interactions energy: -113.977
where: short stacking energy: -47.071
Base-Backbone interact. energy: 0.416
local terms energy: -75.549642
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -12.733
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: 3
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -178.032482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.032482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.081952 (E_RNA)
where:
Base-Base interactions energy: -119.990
where: short stacking energy: -52.504
Base-Backbone interact. energy: -0.481
local terms energy: -57.610960
where:
bonds (distance) C4'-P energy: -12.535
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -9.273
flat angles P-C4'-P energy: -2.752
tors. eta vs tors. theta energy: -15.545
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: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -175.508928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.527694 (E_RNA)
where:
Base-Base interactions energy: -116.707
where: short stacking energy: -49.048
Base-Backbone interact. energy: 1.201
local terms energy: -60.021692
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -12.350
flat angles P-C4'-P energy: -5.909
tors. eta vs tors. theta energy: -9.925
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: 8, replica: 2
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -109.119439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.119439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.634674 (E_RNA)
where:
Base-Base interactions energy: -64.979
where: short stacking energy: -26.984
Base-Backbone interact. energy: -0.289
local terms energy: -45.366776
where:
bonds (distance) C4'-P energy: -11.258
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -10.735
flat angles P-C4'-P energy: -8.683
tors. eta vs tors. theta energy: 1.397
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -232.678162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.678162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.748354 (E_RNA)
where:
Base-Base interactions energy: -146.464
where: short stacking energy: -74.938
Base-Backbone interact. energy: -0.474
local terms energy: -85.810154
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -10.801
tors. eta vs tors. theta energy: -19.644
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: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -223.282768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.282768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.284413 (E_RNA)
where:
Base-Base interactions energy: -148.714
where: short stacking energy: -63.749
Base-Backbone interact. energy: 0.972
local terms energy: -75.542547
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -15.936
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: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -224.694496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.694496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.776611 (E_RNA)
where:
Base-Base interactions energy: -160.373
where: short stacking energy: -82.790
Base-Backbone interact. energy: -0.020
local terms energy: -64.383360
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -10.422
flat angles C4'-P-C4' energy: -13.053
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -19.957
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -195.200909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.200909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.334764 (E_RNA)
where:
Base-Base interactions energy: -121.508
where: short stacking energy: -56.699
Base-Backbone interact. energy: -0.083
local terms energy: -73.743549
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -17.124
flat angles C4'-P-C4' energy: -12.008
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -10.436
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -209.691502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.691502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.727819 (E_RNA)
where:
Base-Base interactions energy: -129.477
where: short stacking energy: -63.606
Base-Backbone interact. energy: -0.132
local terms energy: -80.118782
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -20.341
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -7.104
tors. eta vs tors. theta energy: -19.378
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: 6
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -199.834637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.834637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.852993 (E_RNA)
where:
Base-Base interactions energy: -143.256
where: short stacking energy: -55.524
Base-Backbone interact. energy: -0.089
local terms energy: -56.507904
where:
bonds (distance) C4'-P energy: -9.253
bonds (distance) P-C4' energy: -8.742
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -8.925
tors. eta vs tors. theta energy: -13.303
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -202.793693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.952263 (E_RNA)
where:
Base-Base interactions energy: -127.263
where: short stacking energy: -51.105
Base-Backbone interact. energy: -0.109
local terms energy: -75.580340
where:
bonds (distance) C4'-P energy: -20.493
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -7.920
tors. eta vs tors. theta energy: -12.018
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -104.210227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.210227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.961460 (E_RNA)
where:
Base-Base interactions energy: -54.375
where: short stacking energy: -19.576
Base-Backbone interact. energy: -0.591
local terms energy: -54.995680
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -16.007
flat angles C4'-P-C4' energy: -13.634
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: 0.419
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -242.591655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.645962 (E_RNA)
where:
Base-Base interactions energy: -151.217
where: short stacking energy: -74.133
Base-Backbone interact. energy: -0.007
local terms energy: -91.421788
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -20.657
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: 7
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -217.568222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.568222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.621142 (E_RNA)
where:
Base-Base interactions energy: -141.871
where: short stacking energy: -63.425
Base-Backbone interact. energy: -0.689
local terms energy: -75.060846
where:
bonds (distance) C4'-P energy: -15.749
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -16.367
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -13.897
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -241.169174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.169174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.299892 (E_RNA)
where:
Base-Base interactions energy: -162.088
where: short stacking energy: -75.365
Base-Backbone interact. energy: -0.118
local terms energy: -79.093145
where:
bonds (distance) C4'-P energy: -9.735
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -14.492
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -23.984
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -201.432906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.432906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.732641 (E_RNA)
where:
Base-Base interactions energy: -133.922
where: short stacking energy: -62.143
Base-Backbone interact. energy: -0.286
local terms energy: -67.524783
where:
bonds (distance) C4'-P energy: -11.105
bonds (distance) P-C4' energy: -14.449
flat angles C4'-P-C4' energy: -16.204
flat angles P-C4'-P energy: -13.730
tors. eta vs tors. theta energy: -12.036
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -209.409107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.409107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.523758 (E_RNA)
where:
Base-Base interactions energy: -131.720
where: short stacking energy: -55.713
Base-Backbone interact. energy: -0.699
local terms energy: -77.105373
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -12.091
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -192.017184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.017184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.254086 (E_RNA)
where:
Base-Base interactions energy: -122.502
where: short stacking energy: -50.687
Base-Backbone interact. energy: -1.245
local terms energy: -68.507038
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -13.075
flat angles C4'-P-C4' energy: -19.181
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -9.314
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: 3
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -160.314665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.314665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.586658 (E_RNA)
where:
Base-Base interactions energy: -103.062
where: short stacking energy: -41.952
Base-Backbone interact. energy: -0.519
local terms energy: -57.005163
where:
bonds (distance) C4'-P energy: -13.313
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -9.385
flat angles P-C4'-P energy: -8.604
tors. eta vs tors. theta energy: -8.499
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: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -108.167668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.167668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.934094 (E_RNA)
where:
Base-Base interactions energy: -60.162
where: short stacking energy: -31.299
Base-Backbone interact. energy: -0.930
local terms energy: -51.842382
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -12.989
flat angles C4'-P-C4' energy: -12.757
flat angles P-C4'-P energy: -7.856
tors. eta vs tors. theta energy: -5.000
Dist. restrs. and SS energy: 4.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -250.482071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.482071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.553971 (E_RNA)
where:
Base-Base interactions energy: -158.974
where: short stacking energy: -83.010
Base-Backbone interact. energy: -0.726
local terms energy: -90.853369
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -14.726
flat angles C4'-P-C4' energy: -21.111
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -22.202
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: 181
Temperature: 0.964286
Total energy: -231.817485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.012712 (E_RNA)
where:
Base-Base interactions energy: -147.650
where: short stacking energy: -74.065
Base-Backbone interact. energy: -0.002
local terms energy: -84.360848
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -13.284
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -22.245
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: 181
Temperature: 1.028571
Total energy: -223.315675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.315675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.347176 (E_RNA)
where:
Base-Base interactions energy: -145.219
where: short stacking energy: -59.679
Base-Backbone interact. energy: -0.331
local terms energy: -77.798118
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -9.733
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -204.040361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.086191 (E_RNA)
where:
Base-Base interactions energy: -123.475
where: short stacking energy: -54.840
Base-Backbone interact. energy: -0.124
local terms energy: -80.486851
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -17.559
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -14.766
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -203.157250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.157250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.336525 (E_RNA)
where:
Base-Base interactions energy: -125.270
where: short stacking energy: -59.963
Base-Backbone interact. energy: -0.137
local terms energy: -77.929943
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -19.878
flat angles P-C4'-P energy: -8.447
tors. eta vs tors. theta energy: -14.665
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -169.514028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.514028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.589303 (E_RNA)
where:
Base-Base interactions energy: -111.080
where: short stacking energy: -40.884
Base-Backbone interact. energy: -0.194
local terms energy: -58.314803
where:
bonds (distance) C4'-P energy: -12.152
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -11.160
flat angles P-C4'-P energy: -11.035
tors. eta vs tors. theta energy: -2.966
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -184.499531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.499531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.499531 (E_RNA)
where:
Base-Base interactions energy: -115.768
where: short stacking energy: -56.728
Base-Backbone interact. energy: -0.099
local terms energy: -68.633413
where:
bonds (distance) C4'-P energy: -7.483
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -11.192
flat angles P-C4'-P energy: -15.905
tors. eta vs tors. theta energy: -15.806
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: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -120.856061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.856061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.557050 (E_RNA)
where:
Base-Base interactions energy: -70.401
where: short stacking energy: -39.603
Base-Backbone interact. energy: -0.560
local terms energy: -55.596301
where:
bonds (distance) C4'-P energy: -12.648
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -9.420
flat angles P-C4'-P energy: -9.265
tors. eta vs tors. theta energy: -6.476
Dist. restrs. and SS energy: 5.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -261.394216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.394216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.413642 (E_RNA)
where:
Base-Base interactions energy: -169.867
where: short stacking energy: -87.339
Base-Backbone interact. energy: -1.077
local terms energy: -90.470442
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -27.376
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: 2, replica: 5
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -236.754019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.754019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.791679 (E_RNA)
where:
Base-Base interactions energy: -156.423
where: short stacking energy: -75.628
Base-Backbone interact. energy: -0.042
local terms energy: -80.326808
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -14.936
flat angles C4'-P-C4' energy: -16.309
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -18.179
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -204.347032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.347032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.472130 (E_RNA)
where:
Base-Base interactions energy: -131.030
where: short stacking energy: -53.147
Base-Backbone interact. energy: -1.466
local terms energy: -71.976137
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -16.130
flat angles C4'-P-C4' energy: -14.948
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -9.561
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -194.373468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.373468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.465227 (E_RNA)
where:
Base-Base interactions energy: -122.515
where: short stacking energy: -62.340
Base-Backbone interact. energy: -0.231
local terms energy: -71.718630
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -16.399
flat angles P-C4'-P energy: -10.873
tors. eta vs tors. theta energy: -12.420
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: 4
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -196.295214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.447745 (E_RNA)
where:
Base-Base interactions energy: -131.202
where: short stacking energy: -59.906
Base-Backbone interact. energy: -0.519
local terms energy: -64.727088
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -13.887
flat angles C4'-P-C4' energy: -11.709
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -14.791
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: 3
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -172.581821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.581821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.893057 (E_RNA)
where:
Base-Base interactions energy: -107.665
where: short stacking energy: -46.959
Base-Backbone interact. energy: -0.226
local terms energy: -65.001966
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -14.656
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -6.437
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -174.872458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.924528 (E_RNA)
where:
Base-Base interactions energy: -104.678
where: short stacking energy: -44.320
Base-Backbone interact. energy: -0.289
local terms energy: -69.958132
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -17.638
flat angles C4'-P-C4' energy: -18.296
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -7.945
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: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -133.247355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.247355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.413947 (E_RNA)
where:
Base-Base interactions energy: -80.089
where: short stacking energy: -34.172
Base-Backbone interact. energy: -0.826
local terms energy: -54.498368
where:
bonds (distance) C4'-P energy: -13.277
bonds (distance) P-C4' energy: -16.409
flat angles C4'-P-C4' energy: -10.798
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -1.878
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -262.500476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.500476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.500476 (E_RNA)
where:
Base-Base interactions energy: -166.277
where: short stacking energy: -87.189
Base-Backbone interact. energy: -0.516
local terms energy: -95.708062
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -20.808
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -24.736
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: 5
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -236.355258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.465789 (E_RNA)
where:
Base-Base interactions energy: -148.806
where: short stacking energy: -67.569
Base-Backbone interact. energy: -0.105
local terms energy: -87.554872
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -15.151
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -15.538
tors. eta vs tors. theta energy: -19.028
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -211.855865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.855865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.095250 (E_RNA)
where:
Base-Base interactions energy: -147.452
where: short stacking energy: -59.685
Base-Backbone interact. energy: -0.461
local terms energy: -64.182503
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -4.618
flat angles P-C4'-P energy: -8.248
tors. eta vs tors. theta energy: -14.725
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -208.642895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.642895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.757879 (E_RNA)
where:
Base-Base interactions energy: -133.906
where: short stacking energy: -66.975
Base-Backbone interact. energy: 0.752
local terms energy: -75.604302
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -15.125
tors. eta vs tors. theta energy: -15.567
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: 183
Temperature: 1.157143
Total energy: -187.346367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.346367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.403315 (E_RNA)
where:
Base-Base interactions energy: -122.182
where: short stacking energy: -55.698
Base-Backbone interact. energy: -0.749
local terms energy: -64.472064
where:
bonds (distance) C4'-P energy: -11.274
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -8.105
tors. eta vs tors. theta energy: -10.798
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: 6
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -174.121751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.121751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.231127 (E_RNA)
where:
Base-Base interactions energy: -108.811
where: short stacking energy: -42.637
Base-Backbone interact. energy: -0.203
local terms energy: -65.216842
where:
bonds (distance) C4'-P energy: -12.030
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -8.530
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: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -169.785064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.829555 (E_RNA)
where:
Base-Base interactions energy: -123.091
where: short stacking energy: -53.562
Base-Backbone interact. energy: 0.067
local terms energy: -46.805307
where:
bonds (distance) C4'-P energy: -5.876
bonds (distance) P-C4' energy: -15.182
flat angles C4'-P-C4' energy: -11.577
flat angles P-C4'-P energy: -8.398
tors. eta vs tors. theta energy: -5.773
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -125.423036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.858541 (E_RNA)
where:
Base-Base interactions energy: -79.235
where: short stacking energy: -27.302
Base-Backbone interact. energy: 0.794
local terms energy: -47.417318
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -7.164
flat angles P-C4'-P energy: -8.169
tors. eta vs tors. theta energy: -1.388
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -239.841186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.841186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.094832 (E_RNA)
where:
Base-Base interactions energy: -149.156
where: short stacking energy: -67.797
Base-Backbone interact. energy: 0.652
local terms energy: -91.591534
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -18.674
flat angles C4'-P-C4' energy: -19.421
flat angles P-C4'-P energy: -14.137
tors. eta vs tors. theta energy: -20.386
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -246.175238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.259417 (E_RNA)
where:
Base-Base interactions energy: -152.246
where: short stacking energy: -73.221
Base-Backbone interact. energy: -0.038
local terms energy: -93.975931
where:
bonds (distance) C4'-P energy: -19.761
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -18.201
flat angles P-C4'-P energy: -11.778
tors. eta vs tors. theta energy: -24.835
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -210.752572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.752572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.776160 (E_RNA)
where:
Base-Base interactions energy: -139.926
where: short stacking energy: -69.200
Base-Backbone interact. energy: -0.651
local terms energy: -70.199110
where:
bonds (distance) C4'-P energy: -10.795
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -9.267
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -17.520
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: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -202.401704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.443521 (E_RNA)
where:
Base-Base interactions energy: -132.080
where: short stacking energy: -54.750
Base-Backbone interact. energy: -0.585
local terms energy: -69.778867
where:
bonds (distance) C4'-P energy: -12.116
bonds (distance) P-C4' energy: -14.623
flat angles C4'-P-C4' energy: -16.666
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -11.848
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: 5, replica: 6
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -184.461329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.461329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.592994 (E_RNA)
where:
Base-Base interactions energy: -116.655
where: short stacking energy: -53.123
Base-Backbone interact. energy: -0.130
local terms energy: -67.808355
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -17.519
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -10.695
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -190.830098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.830098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.936463 (E_RNA)
where:
Base-Base interactions energy: -125.798
where: short stacking energy: -57.194
Base-Backbone interact. energy: -0.275
local terms energy: -64.863354
where:
bonds (distance) C4'-P energy: -9.635
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -15.186
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -12.047
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: 3
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -160.024101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.024101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.411895 (E_RNA)
where:
Base-Base interactions energy: -109.309
where: short stacking energy: -48.885
Base-Backbone interact. energy: 0.626
local terms energy: -51.728159
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -9.172
flat angles P-C4'-P energy: -5.888
tors. eta vs tors. theta energy: -4.493
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: 184
Temperature: 1.350000
Total energy: -122.105853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.861056 (E_RNA)
where:
Base-Base interactions energy: -82.715
where: short stacking energy: -32.091
Base-Backbone interact. energy: -0.256
local terms energy: -39.889467
where:
bonds (distance) C4'-P energy: -11.406
bonds (distance) P-C4' energy: -12.673
flat angles C4'-P-C4' energy: -10.566
flat angles P-C4'-P energy: -0.675
tors. eta vs tors. theta energy: -4.570
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -244.826119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.826119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.028849 (E_RNA)
where:
Base-Base interactions energy: -160.772
where: short stacking energy: -77.076
Base-Backbone interact. energy: -0.280
local terms energy: -83.976503
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -22.076
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: 185
Temperature: 0.964286
Total energy: -247.429372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.429372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.472596 (E_RNA)
where:
Base-Base interactions energy: -165.866
where: short stacking energy: -85.760
Base-Backbone interact. energy: -0.004
local terms energy: -81.601984
where:
bonds (distance) C4'-P energy: -10.821
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -10.375
tors. eta vs tors. theta energy: -24.111
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -206.972442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.972442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.262195 (E_RNA)
where:
Base-Base interactions energy: -129.486
where: short stacking energy: -64.288
Base-Backbone interact. energy: -0.175
local terms energy: -77.601412
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -14.891
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -16.030
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -183.429515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.429515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.567213 (E_RNA)
where:
Base-Base interactions energy: -115.078
where: short stacking energy: -49.645
Base-Backbone interact. energy: -0.260
local terms energy: -68.228977
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -15.148
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -13.512
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -205.247561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.297068 (E_RNA)
where:
Base-Base interactions energy: -140.170
where: short stacking energy: -60.031
Base-Backbone interact. energy: -1.550
local terms energy: -63.576998
where:
bonds (distance) C4'-P energy: -15.414
bonds (distance) P-C4' energy: -12.613
flat angles C4'-P-C4' energy: -10.353
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -11.805
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -178.976910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.976910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.391295 (E_RNA)
where:
Base-Base interactions energy: -114.754
where: short stacking energy: -50.814
Base-Backbone interact. energy: -0.332
local terms energy: -64.304784
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -13.034
flat angles P-C4'-P energy: -7.181
tors. eta vs tors. theta energy: -8.767
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -183.803016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.845719 (E_RNA)
where:
Base-Base interactions energy: -121.825
where: short stacking energy: -51.764
Base-Backbone interact. energy: 0.077
local terms energy: -62.097082
where:
bonds (distance) C4'-P energy: -6.844
bonds (distance) P-C4' energy: -19.384
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -9.134
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: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -156.737025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.737025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.915823 (E_RNA)
where:
Base-Base interactions energy: -102.287
where: short stacking energy: -39.642
Base-Backbone interact. energy: -0.247
local terms energy: -54.382249
where:
bonds (distance) C4'-P energy: -17.947
bonds (distance) P-C4' energy: -10.791
flat angles C4'-P-C4' energy: -9.826
flat angles P-C4'-P energy: -7.395
tors. eta vs tors. theta energy: -8.424
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -255.158607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.158607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.438913 (E_RNA)
where:
Base-Base interactions energy: -159.279
where: short stacking energy: -78.796
Base-Backbone interact. energy: -0.468
local terms energy: -95.692289
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -24.332
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: 5
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -249.409966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.409966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.519688 (E_RNA)
where:
Base-Base interactions energy: -154.321
where: short stacking energy: -76.372
Base-Backbone interact. energy: -0.078
local terms energy: -95.120583
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -27.274
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -192.405742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.405742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.564322 (E_RNA)
where:
Base-Base interactions energy: -116.177
where: short stacking energy: -52.682
Base-Backbone interact. energy: 1.468
local terms energy: -77.855883
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -18.054
flat angles P-C4'-P energy: -10.015
tors. eta vs tors. theta energy: -13.389
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -180.899765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.899765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.904103 (E_RNA)
where:
Base-Base interactions energy: -117.029
where: short stacking energy: -45.902
Base-Backbone interact. energy: -0.534
local terms energy: -63.342070
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -13.505
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -9.273
tors. eta vs tors. theta energy: -9.974
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: 5, replica: 3
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -190.362598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.362598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.457591 (E_RNA)
where:
Base-Base interactions energy: -133.428
where: short stacking energy: -58.697
Base-Backbone interact. energy: -0.384
local terms energy: -56.646374
where:
bonds (distance) C4'-P energy: -7.279
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -9.957
flat angles P-C4'-P energy: -7.049
tors. eta vs tors. theta energy: -10.388
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: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -209.324930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.324930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.462055 (E_RNA)
where:
Base-Base interactions energy: -138.228
where: short stacking energy: -68.681
Base-Backbone interact. energy: -1.189
local terms energy: -70.045120
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -13.293
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -10.663
tors. eta vs tors. theta energy: -15.289
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -161.469192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.469192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.794739 (E_RNA)
where:
Base-Base interactions energy: -101.991
where: short stacking energy: -42.503
Base-Backbone interact. energy: -0.111
local terms energy: -59.692548
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -4.338
tors. eta vs tors. theta energy: -8.034
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: 4
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -176.394257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.438250 (E_RNA)
where:
Base-Base interactions energy: -112.724
where: short stacking energy: -54.883
Base-Backbone interact. energy: -0.068
local terms energy: -63.646717
where:
bonds (distance) C4'-P energy: -13.215
bonds (distance) P-C4' energy: -15.136
flat angles C4'-P-C4' energy: -11.714
flat angles P-C4'-P energy: -9.926
tors. eta vs tors. theta energy: -13.656
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: 1, replica: 1
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -247.199059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.199059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.246224 (E_RNA)
where:
Base-Base interactions energy: -158.676
where: short stacking energy: -77.993
Base-Backbone interact. energy: -0.101
local terms energy: -88.468857
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -21.448
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: 5
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -252.825231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.825231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.897316 (E_RNA)
where:
Base-Base interactions energy: -163.151
where: short stacking energy: -80.825
Base-Backbone interact. energy: 0.244
local terms energy: -89.990841
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -23.309
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: 6
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -195.417094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.417094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.487271 (E_RNA)
where:
Base-Base interactions energy: -125.320
where: short stacking energy: -54.601
Base-Backbone interact. energy: -0.311
local terms energy: -69.856200
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -13.496
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -10.379
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -208.499922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.499922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.580258 (E_RNA)
where:
Base-Base interactions energy: -136.345
where: short stacking energy: -51.311
Base-Backbone interact. energy: -0.335
local terms energy: -71.900714
where:
bonds (distance) C4'-P energy: -10.169
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -15.786
flat angles P-C4'-P energy: -14.703
tors. eta vs tors. theta energy: -11.505
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -182.651606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.651606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.853460 (E_RNA)
where:
Base-Base interactions energy: -120.536
where: short stacking energy: -46.169
Base-Backbone interact. energy: -0.211
local terms energy: -62.106858
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -16.105
flat angles P-C4'-P energy: -3.052
tors. eta vs tors. theta energy: -11.983
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -194.144677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.144677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.223355 (E_RNA)
where:
Base-Base interactions energy: -136.270
where: short stacking energy: -60.703
Base-Backbone interact. energy: -0.238
local terms energy: -57.715164
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -11.980
flat angles C4'-P-C4' energy: -13.456
flat angles P-C4'-P energy: -8.617
tors. eta vs tors. theta energy: -10.223
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: 7, replica: 2
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -171.016390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.016390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.216086 (E_RNA)
where:
Base-Base interactions energy: -115.470
where: short stacking energy: -47.007
Base-Backbone interact. energy: 0.553
local terms energy: -56.298653
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -8.580
flat angles C4'-P-C4' energy: -13.725
flat angles P-C4'-P energy: -8.350
tors. eta vs tors. theta energy: -9.502
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: 8, replica: 4
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -165.284608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.284608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.613179 (E_RNA)
where:
Base-Base interactions energy: -103.743
where: short stacking energy: -43.271
Base-Backbone interact. energy: -0.391
local terms energy: -61.479275
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -12.172
flat angles P-C4'-P energy: -5.655
tors. eta vs tors. theta energy: -8.962
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: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -253.234267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.234267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.245035 (E_RNA)
where:
Base-Base interactions energy: -162.542
where: short stacking energy: -78.966
Base-Backbone interact. energy: -0.505
local terms energy: -90.198611
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -18.874
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -23.869
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: 1
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -242.062922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.062922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.062922 (E_RNA)
where:
Base-Base interactions energy: -153.296
where: short stacking energy: -75.523
Base-Backbone interact. energy: -0.090
local terms energy: -88.677640
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -15.465
flat angles C4'-P-C4' energy: -20.128
flat angles P-C4'-P energy: -14.165
tors. eta vs tors. theta energy: -20.169
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: 3, replica: 3
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -214.909913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.909913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.267125 (E_RNA)
where:
Base-Base interactions energy: -140.595
where: short stacking energy: -62.979
Base-Backbone interact. energy: -0.653
local terms energy: -74.019265
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -17.860
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -17.491
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: 6
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -194.076232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.076232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.076232 (E_RNA)
where:
Base-Base interactions energy: -116.213
where: short stacking energy: -52.454
Base-Backbone interact. energy: -0.998
local terms energy: -76.865211
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -21.251
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -10.926
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: 5, replica: 7
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -190.124614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.124614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.163913 (E_RNA)
where:
Base-Base interactions energy: -126.099
where: short stacking energy: -54.783
Base-Backbone interact. energy: -0.186
local terms energy: -63.879136
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -16.302
flat angles C4'-P-C4' energy: -11.844
flat angles P-C4'-P energy: -9.963
tors. eta vs tors. theta energy: -8.597
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -182.393794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.393794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.686701 (E_RNA)
where:
Base-Base interactions energy: -122.023
where: short stacking energy: -61.830
Base-Backbone interact. energy: -0.077
local terms energy: -60.586849
where:
bonds (distance) C4'-P energy: 1.183
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -12.830
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: 188
Temperature: 1.285714
Total energy: -176.273593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.273593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.273593 (E_RNA)
where:
Base-Base interactions energy: -117.765
where: short stacking energy: -51.970
Base-Backbone interact. energy: -0.919
local terms energy: -57.589462
where:
bonds (distance) C4'-P energy: -13.414
bonds (distance) P-C4' energy: -10.766
flat angles C4'-P-C4' energy: -16.193
flat angles P-C4'-P energy: -7.455
tors. eta vs tors. theta energy: -9.762
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: 8, replica: 2
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -174.878130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.092636 (E_RNA)
where:
Base-Base interactions energy: -115.406
where: short stacking energy: -42.824
Base-Backbone interact. energy: -0.242
local terms energy: -59.444123
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -11.735
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -9.574
tors. eta vs tors. theta energy: -9.159
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: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -245.738314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.738314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.802885 (E_RNA)
where:
Base-Base interactions energy: -159.796
where: short stacking energy: -74.795
Base-Backbone interact. energy: -0.008
local terms energy: -85.998714
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -21.083
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -234.810471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.810471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.819680 (E_RNA)
where:
Base-Base interactions energy: -155.483
where: short stacking energy: -67.619
Base-Backbone interact. energy: -0.296
local terms energy: -79.041130
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -22.389
flat angles P-C4'-P energy: -7.974
tors. eta vs tors. theta energy: -13.837
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -230.987524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.987524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.056224 (E_RNA)
where:
Base-Base interactions energy: -146.874
where: short stacking energy: -77.166
Base-Backbone interact. energy: -0.031
local terms energy: -84.151425
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -14.205
flat angles C4'-P-C4' energy: -18.592
flat angles P-C4'-P energy: -12.438
tors. eta vs tors. theta energy: -19.292
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: 4, replica: 7
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -201.437332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.437332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.478469 (E_RNA)
where:
Base-Base interactions energy: -121.182
where: short stacking energy: -51.544
Base-Backbone interact. energy: -0.333
local terms energy: -79.962864
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -13.344
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: 6
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -195.946620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.946620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.081218 (E_RNA)
where:
Base-Base interactions energy: -119.675
where: short stacking energy: -54.757
Base-Backbone interact. energy: -0.263
local terms energy: -76.143815
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -17.294
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -13.451
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -174.448926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.448926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.572625 (E_RNA)
where:
Base-Base interactions energy: -116.366
where: short stacking energy: -48.022
Base-Backbone interact. energy: -0.117
local terms energy: -58.089247
where:
bonds (distance) C4'-P energy: -10.233
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -7.312
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -183.035737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.035737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.061668 (E_RNA)
where:
Base-Base interactions energy: -106.878
where: short stacking energy: -50.710
Base-Backbone interact. energy: -0.807
local terms energy: -75.377227
where:
bonds (distance) C4'-P energy: -16.895
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -15.543
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -11.539
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: 8, replica: 2
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -177.608712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.608712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.700415 (E_RNA)
where:
Base-Base interactions energy: -112.598
where: short stacking energy: -47.603
Base-Backbone interact. energy: -0.576
local terms energy: -64.526598
where:
bonds (distance) C4'-P energy: -9.404
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -15.430
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -8.889
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: 1, replica: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -249.734737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.876547 (E_RNA)
where:
Base-Base interactions energy: -156.294
where: short stacking energy: -73.885
Base-Backbone interact. energy: -0.101
local terms energy: -93.481622
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -22.492
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -223.811265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.811265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.891857 (E_RNA)
where:
Base-Base interactions energy: -143.968
where: short stacking energy: -58.573
Base-Backbone interact. energy: 0.678
local terms energy: -80.602616
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -12.615
tors. eta vs tors. theta energy: -14.282
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: 190
Temperature: 1.028571
Total energy: -236.175495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.175495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.285421 (E_RNA)
where:
Base-Base interactions energy: -148.832
where: short stacking energy: -74.462
Base-Backbone interact. energy: -0.011
local terms energy: -87.442466
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -23.630
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: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -224.500837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.500837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.590075 (E_RNA)
where:
Base-Base interactions energy: -140.954
where: short stacking energy: -63.860
Base-Backbone interact. energy: -0.339
local terms energy: -83.297281
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -19.813
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -17.701
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -200.321618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.321618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.433817 (E_RNA)
where:
Base-Base interactions energy: -126.783
where: short stacking energy: -61.099
Base-Backbone interact. energy: -0.009
local terms energy: -73.642526
where:
bonds (distance) C4'-P energy: -17.641
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -15.504
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -6.294
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -183.963244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.963244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.420685 (E_RNA)
where:
Base-Base interactions energy: -118.166
where: short stacking energy: -55.318
Base-Backbone interact. energy: -0.438
local terms energy: -65.816895
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -7.811
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -8.336
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: 2
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -185.408524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.408524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.636426 (E_RNA)
where:
Base-Base interactions energy: -119.065
where: short stacking energy: -60.192
Base-Backbone interact. energy: -0.136
local terms energy: -66.435951
where:
bonds (distance) C4'-P energy: -11.774
bonds (distance) P-C4' energy: -16.558
flat angles C4'-P-C4' energy: -11.215
flat angles P-C4'-P energy: -10.791
tors. eta vs tors. theta energy: -16.097
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: 8
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -178.978906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.978906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.285231 (E_RNA)
where:
Base-Base interactions energy: -120.675
where: short stacking energy: -56.933
Base-Backbone interact. energy: -0.112
local terms energy: -58.497638
where:
bonds (distance) C4'-P energy: -9.145
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -10.544
flat angles P-C4'-P energy: -8.216
tors. eta vs tors. theta energy: -12.980
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: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -244.925846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.925846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.925846 (E_RNA)
where:
Base-Base interactions energy: -157.600
where: short stacking energy: -72.693
Base-Backbone interact. energy: -0.223
local terms energy: -87.103340
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -18.995
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -20.061
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: 1
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -235.599240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.599240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.918750 (E_RNA)
where:
Base-Base interactions energy: -146.448
where: short stacking energy: -69.914
Base-Backbone interact. energy: -0.055
local terms energy: -89.415208
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -19.350
flat angles C4'-P-C4' energy: -18.125
flat angles P-C4'-P energy: -13.961
tors. eta vs tors. theta energy: -19.638
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -220.066705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.066705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.087171 (E_RNA)
where:
Base-Base interactions energy: -142.395
where: short stacking energy: -58.697
Base-Backbone interact. energy: -0.256
local terms energy: -77.436324
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -15.480
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -16.945
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -185.622567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.622567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.644863 (E_RNA)
where:
Base-Base interactions energy: -117.616
where: short stacking energy: -45.607
Base-Backbone interact. energy: -0.134
local terms energy: -67.895233
where:
bonds (distance) C4'-P energy: -13.095
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -7.535
tors. eta vs tors. theta energy: -10.276
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -203.053472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.332043 (E_RNA)
where:
Base-Base interactions energy: -124.072
where: short stacking energy: -58.855
Base-Backbone interact. energy: -0.950
local terms energy: -78.309177
where:
bonds (distance) C4'-P energy: -10.543
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -18.535
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -17.948
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: 2
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -188.303413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.303413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.425443 (E_RNA)
where:
Base-Base interactions energy: -116.229
where: short stacking energy: -53.289
Base-Backbone interact. energy: -0.251
local terms energy: -71.945471
where:
bonds (distance) C4'-P energy: -12.945
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -17.443
flat angles P-C4'-P energy: -8.452
tors. eta vs tors. theta energy: -13.649
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -167.735246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.735246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.777447 (E_RNA)
where:
Base-Base interactions energy: -113.406
where: short stacking energy: -44.056
Base-Backbone interact. energy: 1.227
local terms energy: -55.598154
where:
bonds (distance) C4'-P energy: -18.106
bonds (distance) P-C4' energy: -7.568
flat angles C4'-P-C4' energy: -10.549
flat angles P-C4'-P energy: -10.226
tors. eta vs tors. theta energy: -9.150
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: 8, replica: 8
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -184.354481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.496806 (E_RNA)
where:
Base-Base interactions energy: -121.169
where: short stacking energy: -47.502
Base-Backbone interact. energy: 1.571
local terms energy: -64.898994
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -8.166
flat angles P-C4'-P energy: -10.900
tors. eta vs tors. theta energy: -11.826
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: 1, replica: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -252.381650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.381650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.381650 (E_RNA)
where:
Base-Base interactions energy: -165.483
where: short stacking energy: -78.245
Base-Backbone interact. energy: -0.221
local terms energy: -86.678371
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -16.630
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -24.117
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: 1
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -232.806764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.806764 (E_RNA)
where:
Base-Base interactions energy: -151.787
where: short stacking energy: -68.750
Base-Backbone interact. energy: -0.006
local terms energy: -81.014020
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -17.868
flat angles C4'-P-C4' energy: -12.692
flat angles P-C4'-P energy: -13.467
tors. eta vs tors. theta energy: -19.619
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: 3, replica: 6
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -196.398601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.398601 (E_RNA)
where:
Base-Base interactions energy: -123.937
where: short stacking energy: -58.228
Base-Backbone interact. energy: 0.223
local terms energy: -72.685070
where:
bonds (distance) C4'-P energy: -19.695
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -7.016
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: 3
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -221.245889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.245889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.304387 (E_RNA)
where:
Base-Base interactions energy: -141.959
where: short stacking energy: -59.565
Base-Backbone interact. energy: -0.183
local terms energy: -79.162864
where:
bonds (distance) C4'-P energy: -11.075
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -16.103
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: 2
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -198.169386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.169386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.694767 (E_RNA)
where:
Base-Base interactions energy: -123.917
where: short stacking energy: -57.512
Base-Backbone interact. energy: -0.206
local terms energy: -74.571646
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -14.875
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -9.546
tors. eta vs tors. theta energy: -16.473
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -189.278903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.278903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.296400 (E_RNA)
where:
Base-Base interactions energy: -115.278
where: short stacking energy: -53.042
Base-Backbone interact. energy: -0.707
local terms energy: -73.311294
where:
bonds (distance) C4'-P energy: -16.482
bonds (distance) P-C4' energy: -13.933
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -12.350
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -202.204524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.204524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.254408 (E_RNA)
where:
Base-Base interactions energy: -127.485
where: short stacking energy: -58.980
Base-Backbone interact. energy: -0.857
local terms energy: -73.911968
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -13.786
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -14.481
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -169.103680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.103680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.316398 (E_RNA)
where:
Base-Base interactions energy: -114.969
where: short stacking energy: -45.504
Base-Backbone interact. energy: -0.274
local terms energy: -54.073643
where:
bonds (distance) C4'-P energy: -3.529
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -9.234
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -9.687
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: 1, replica: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -255.384715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.384715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.400435 (E_RNA)
where:
Base-Base interactions energy: -169.506
where: short stacking energy: -80.353
Base-Backbone interact. energy: -0.769
local terms energy: -85.124915
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -13.422
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -22.236
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -246.257105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.257105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.364721 (E_RNA)
where:
Base-Base interactions energy: -163.173
where: short stacking energy: -87.010
Base-Backbone interact. energy: -0.035
local terms energy: -83.156438
where:
bonds (distance) C4'-P energy: -15.369
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -24.496
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -201.010742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.053655 (E_RNA)
where:
Base-Base interactions energy: -132.476
where: short stacking energy: -57.531
Base-Backbone interact. energy: -0.150
local terms energy: -68.427985
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -10.921
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: 4, replica: 3
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -247.672867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.738595 (E_RNA)
where:
Base-Base interactions energy: -165.594
where: short stacking energy: -85.451
Base-Backbone interact. energy: -0.021
local terms energy: -82.123673
where:
bonds (distance) C4'-P energy: -13.091
bonds (distance) P-C4' energy: -14.826
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -4.912
tors. eta vs tors. theta energy: -28.644
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: 5, replica: 2
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -188.215901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.215901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.466261 (E_RNA)
where:
Base-Base interactions energy: -127.181
where: short stacking energy: -52.191
Base-Backbone interact. energy: -0.204
local terms energy: -61.081557
where:
bonds (distance) C4'-P energy: -11.007
bonds (distance) P-C4' energy: -13.329
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -9.324
tors. eta vs tors. theta energy: -9.463
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: 8
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -208.482860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.482860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.591931 (E_RNA)
where:
Base-Base interactions energy: -124.751
where: short stacking energy: -63.043
Base-Backbone interact. energy: -0.013
local terms energy: -83.827760
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -8.482
tors. eta vs tors. theta energy: -20.664
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: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -188.004536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.185509 (E_RNA)
where:
Base-Base interactions energy: -121.364
where: short stacking energy: -54.293
Base-Backbone interact. energy: 0.471
local terms energy: -67.293149
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -8.808
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -13.154
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -149.713134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.713134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.837740 (E_RNA)
where:
Base-Base interactions energy: -97.903
where: short stacking energy: -39.956
Base-Backbone interact. energy: -0.186
local terms energy: -51.749229
where:
bonds (distance) C4'-P energy: -10.824
bonds (distance) P-C4' energy: -10.389
flat angles C4'-P-C4' energy: -17.957
flat angles P-C4'-P energy: -7.845
tors. eta vs tors. theta energy: -4.734
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: 1, replica: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -253.930981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.971987 (E_RNA)
where:
Base-Base interactions energy: -174.910
where: short stacking energy: -82.783
Base-Backbone interact. energy: -0.356
local terms energy: -78.705993
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -13.726
flat angles C4'-P-C4' energy: -17.320
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -20.853
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: 1
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -225.878818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.878818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.880021 (E_RNA)
where:
Base-Base interactions energy: -154.751
where: short stacking energy: -70.786
Base-Backbone interact. energy: -0.770
local terms energy: -70.359382
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -3.808
tors. eta vs tors. theta energy: -17.174
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -245.111714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.111714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.196693 (E_RNA)
where:
Base-Base interactions energy: -158.368
where: short stacking energy: -83.841
Base-Backbone interact. energy: -0.072
local terms energy: -86.756670
where:
bonds (distance) C4'-P energy: -12.776
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -18.942
flat angles P-C4'-P energy: -6.451
tors. eta vs tors. theta energy: -28.419
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: 6
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -216.463619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.463619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.598626 (E_RNA)
where:
Base-Base interactions energy: -137.407
where: short stacking energy: -69.051
Base-Backbone interact. energy: -0.821
local terms energy: -78.370290
where:
bonds (distance) C4'-P energy: -12.632
bonds (distance) P-C4' energy: -14.781
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -16.027
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -220.291719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.291719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.421600 (E_RNA)
where:
Base-Base interactions energy: -143.779
where: short stacking energy: -73.221
Base-Backbone interact. energy: -0.005
local terms energy: -76.637792
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -13.157
flat angles C4'-P-C4' energy: -14.919
flat angles P-C4'-P energy: -5.886
tors. eta vs tors. theta energy: -25.352
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -187.211566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.211566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.444794 (E_RNA)
where:
Base-Base interactions energy: -118.937
where: short stacking energy: -51.129
Base-Backbone interact. energy: -0.486
local terms energy: -68.021690
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -11.985
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -15.719
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: 7
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -198.803347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.803347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.200000 (E_RNA)
where:
Base-Base interactions energy: -123.505
where: short stacking energy: -45.934
Base-Backbone interact. energy: -0.572
local terms energy: -75.123150
where:
bonds (distance) C4'-P energy: -11.370
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -11.027
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: 4
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -166.774229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.774229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.174554 (E_RNA)
where:
Base-Base interactions energy: -105.732
where: short stacking energy: -50.000
Base-Backbone interact. energy: 0.305
local terms energy: -61.747565
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -13.764
flat angles P-C4'-P energy: -3.234
tors. eta vs tors. theta energy: -8.947
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -247.909278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.909278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.026756 (E_RNA)
where:
Base-Base interactions energy: -167.007
where: short stacking energy: -79.080
Base-Backbone interact. energy: -0.134
local terms energy: -80.885362
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -13.726
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -9.026
tors. eta vs tors. theta energy: -22.228
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -250.913561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.913561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.292690 (E_RNA)
where:
Base-Base interactions energy: -154.813
where: short stacking energy: -81.377
Base-Backbone interact. energy: -0.003
local terms energy: -96.475844
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -20.855
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -26.884
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: 1
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -221.326606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.326606 (E_RNA)
where:
Base-Base interactions energy: -144.407
where: short stacking energy: -65.173
Base-Backbone interact. energy: -0.637
local terms energy: -76.283314
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -20.927
flat angles C4'-P-C4' energy: -12.803
flat angles P-C4'-P energy: -12.247
tors. eta vs tors. theta energy: -16.717
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: 8
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -221.530275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.530275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.592483 (E_RNA)
where:
Base-Base interactions energy: -143.497
where: short stacking energy: -68.374
Base-Backbone interact. energy: -0.001
local terms energy: -78.094580
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -18.354
flat angles P-C4'-P energy: -9.724
tors. eta vs tors. theta energy: -19.360
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: 5, replica: 6
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -211.973423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.973423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.092550 (E_RNA)
where:
Base-Base interactions energy: -129.894
where: short stacking energy: -65.110
Base-Backbone interact. energy: -0.301
local terms energy: -81.897447
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -12.803
flat angles C4'-P-C4' energy: -19.455
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -17.822
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -185.757689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.757689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.757689 (E_RNA)
where:
Base-Base interactions energy: -117.594
where: short stacking energy: -48.306
Base-Backbone interact. energy: -1.192
local terms energy: -66.971061
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -11.725
tors. eta vs tors. theta energy: -15.231
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: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -200.282251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.282251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.484966 (E_RNA)
where:
Base-Base interactions energy: -129.815
where: short stacking energy: -58.811
Base-Backbone interact. energy: -0.019
local terms energy: -70.651488
where:
bonds (distance) C4'-P energy: -12.068
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -9.586
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -18.967
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: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -162.081325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.081325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.163930 (E_RNA)
where:
Base-Base interactions energy: -113.583
where: short stacking energy: -46.743
Base-Backbone interact. energy: -0.111
local terms energy: -48.469781
where:
bonds (distance) C4'-P energy: -8.384
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -2.811
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: 1, replica: 3
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -252.563956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.794970 (E_RNA)
where:
Base-Base interactions energy: -160.476
where: short stacking energy: -85.408
Base-Backbone interact. energy: -0.421
local terms energy: -91.897731
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -18.988
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -21.795
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -252.937593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.937593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.937593 (E_RNA)
where:
Base-Base interactions energy: -169.124
where: short stacking energy: -80.446
Base-Backbone interact. energy: -0.118
local terms energy: -83.695966
where:
bonds (distance) C4'-P energy: -11.920
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -9.333
tors. eta vs tors. theta energy: -22.603
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: 3, replica: 8
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -227.228212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.228212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.371953 (E_RNA)
where:
Base-Base interactions energy: -142.835
where: short stacking energy: -63.766
Base-Backbone interact. energy: -0.004
local terms energy: -84.533283
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -19.871
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -20.443
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: 1
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -200.618162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.618162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.671805 (E_RNA)
where:
Base-Base interactions energy: -129.960
where: short stacking energy: -59.752
Base-Backbone interact. energy: -0.361
local terms energy: -70.350382
where:
bonds (distance) C4'-P energy: -12.337
bonds (distance) P-C4' energy: -15.470
flat angles C4'-P-C4' energy: -16.454
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -14.933
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: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -201.358937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.358937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.412733 (E_RNA)
where:
Base-Base interactions energy: -123.339
where: short stacking energy: -63.023
Base-Backbone interact. energy: -0.085
local terms energy: -77.989307
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -17.822
flat angles P-C4'-P energy: -7.193
tors. eta vs tors. theta energy: -18.026
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: 6
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -184.910278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.910278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.111205 (E_RNA)
where:
Base-Base interactions energy: -117.325
where: short stacking energy: -46.023
Base-Backbone interact. energy: -0.173
local terms energy: -67.613393
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -7.011
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: 196
Temperature: 1.285714
Total energy: -204.651200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.770617 (E_RNA)
where:
Base-Base interactions energy: -135.133
where: short stacking energy: -58.470
Base-Backbone interact. energy: -0.016
local terms energy: -69.622041
where:
bonds (distance) C4'-P energy: -10.322
bonds (distance) P-C4' energy: -14.717
flat angles C4'-P-C4' energy: -14.751
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -19.930
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: 4
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -166.415019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.415019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.461957 (E_RNA)
where:
Base-Base interactions energy: -109.154
where: short stacking energy: -49.131
Base-Backbone interact. energy: -0.115
local terms energy: -57.192956
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -12.663
flat angles C4'-P-C4' energy: -8.492
flat angles P-C4'-P energy: -10.960
tors. eta vs tors. theta energy: -11.147
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: 1, replica: 3
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -258.554403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.554403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.596951 (E_RNA)
where:
Base-Base interactions energy: -164.713
where: short stacking energy: -82.629
Base-Backbone interact. energy: -0.315
local terms energy: -93.568355
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -24.754
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: 197
Temperature: 0.964286
Total energy: -226.402493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.402493 (E_RNA)
where:
Base-Base interactions energy: -147.436
where: short stacking energy: -70.998
Base-Backbone interact. energy: -0.038
local terms energy: -78.928865
where:
bonds (distance) C4'-P energy: -15.146
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -20.824
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -16.341
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -234.287654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.287654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.336359 (E_RNA)
where:
Base-Base interactions energy: -154.204
where: short stacking energy: -74.173
Base-Backbone interact. energy: -0.041
local terms energy: -80.091397
where:
bonds (distance) C4'-P energy: -12.876
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -18.336
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -211.324927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.324927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.736589 (E_RNA)
where:
Base-Base interactions energy: -131.782
where: short stacking energy: -66.121
Base-Backbone interact. energy: -0.050
local terms energy: -79.904572
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -18.751
flat angles P-C4'-P energy: -9.391
tors. eta vs tors. theta energy: -18.769
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: 1
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -223.884720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.884720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.016357 (E_RNA)
where:
Base-Base interactions energy: -143.554
where: short stacking energy: -62.178
Base-Backbone interact. energy: -0.100
local terms energy: -80.362435
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -19.591
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -202.231126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.231126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.257478 (E_RNA)
where:
Base-Base interactions energy: -126.751
where: short stacking energy: -59.287
Base-Backbone interact. energy: 0.235
local terms energy: -75.741612
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -12.235
flat angles C4'-P-C4' energy: -15.349
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -17.665
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: 7, replica: 6
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -198.111089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.158716 (E_RNA)
where:
Base-Base interactions energy: -118.162
where: short stacking energy: -58.587
Base-Backbone interact. energy: 0.031
local terms energy: -80.027549
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -19.787
flat angles C4'-P-C4' energy: -19.688
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -13.355
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -165.522768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.522768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.614823 (E_RNA)
where:
Base-Base interactions energy: -109.264
where: short stacking energy: -42.828
Base-Backbone interact. energy: -0.209
local terms energy: -56.141708
where:
bonds (distance) C4'-P energy: -13.541
bonds (distance) P-C4' energy: -13.675
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -4.575
tors. eta vs tors. theta energy: -8.419
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: 1, replica: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -261.657266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.657266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.694465 (E_RNA)
where:
Base-Base interactions energy: -167.503
where: short stacking energy: -87.699
Base-Backbone interact. energy: 0.406
local terms energy: -94.597721
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -25.051
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: 8
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -223.437683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.437683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.459493 (E_RNA)
where:
Base-Base interactions energy: -140.462
where: short stacking energy: -67.121
Base-Backbone interact. energy: -0.676
local terms energy: -82.321858
where:
bonds (distance) C4'-P energy: -18.657
bonds (distance) P-C4' energy: -15.402
flat angles C4'-P-C4' energy: -19.455
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -16.550
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -245.726371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.726371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.754035 (E_RNA)
where:
Base-Base interactions energy: -159.173
where: short stacking energy: -82.038
Base-Backbone interact. energy: -0.675
local terms energy: -85.906378
where:
bonds (distance) C4'-P energy: -15.093
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -18.760
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: -21.276
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -205.386707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.386707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.386953 (E_RNA)
where:
Base-Base interactions energy: -128.683
where: short stacking energy: -62.817
Base-Backbone interact. energy: -0.089
local terms energy: -76.614862
where:
bonds (distance) C4'-P energy: -15.426
bonds (distance) P-C4' energy: -15.758
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -20.369
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: 5, replica: 1
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -208.260828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.260828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.326619 (E_RNA)
where:
Base-Base interactions energy: -132.188
where: short stacking energy: -59.145
Base-Backbone interact. energy: -0.125
local terms energy: -76.012831
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -18.551
flat angles P-C4'-P energy: -8.769
tors. eta vs tors. theta energy: -13.758
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -204.259598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.259598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.342753 (E_RNA)
where:
Base-Base interactions energy: -133.441
where: short stacking energy: -60.786
Base-Backbone interact. energy: -0.138
local terms energy: -70.764022
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -9.077
tors. eta vs tors. theta energy: -16.443
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -178.054181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.054181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.058968 (E_RNA)
where:
Base-Base interactions energy: -107.774
where: short stacking energy: -48.715
Base-Backbone interact. energy: -0.089
local terms energy: -70.196288
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -18.915
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -10.430
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -176.712291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.712291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.204142 (E_RNA)
where:
Base-Base interactions energy: -111.517
where: short stacking energy: -50.202
Base-Backbone interact. energy: -0.103
local terms energy: -65.584326
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -9.497
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -8.573
tors. eta vs tors. theta energy: -14.083
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: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -259.868635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.868635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.879199 (E_RNA)
where:
Base-Base interactions energy: -166.630
where: short stacking energy: -85.533
Base-Backbone interact. energy: -0.081
local terms energy: -93.168084
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -20.034
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -26.172
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: 8
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -225.948361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.948361 (E_RNA)
where:
Base-Base interactions energy: -148.469
where: short stacking energy: -67.218
Base-Backbone interact. energy: -0.138
local terms energy: -77.341134
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -18.285
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: 3, replica: 5
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -229.815479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.815479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.821282 (E_RNA)
where:
Base-Base interactions energy: -151.283
where: short stacking energy: -65.877
Base-Backbone interact. energy: -0.212
local terms energy: -78.327004
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -14.463
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -8.314
tors. eta vs tors. theta energy: -20.031
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -212.738209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.738209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.818572 (E_RNA)
where:
Base-Base interactions energy: -140.516
where: short stacking energy: -63.583
Base-Backbone interact. energy: 0.313
local terms energy: -72.615668
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -13.836
flat angles C4'-P-C4' energy: -18.079
flat angles P-C4'-P energy: -7.402
tors. eta vs tors. theta energy: -18.274
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -190.203699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.203699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.203699 (E_RNA)
where:
Base-Base interactions energy: -121.682
where: short stacking energy: -55.370
Base-Backbone interact. energy: -0.192
local terms energy: -68.329546
where:
bonds (distance) C4'-P energy: -10.148
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -13.543
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: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -199.710434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.710434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.043362 (E_RNA)
where:
Base-Base interactions energy: -127.385
where: short stacking energy: -59.937
Base-Backbone interact. energy: -0.132
local terms energy: -72.526187
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -11.517
flat angles C4'-P-C4' energy: -12.236
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -16.874
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -160.923894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.923894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.169351 (E_RNA)
where:
Base-Base interactions energy: -103.674
where: short stacking energy: -46.200
Base-Backbone interact. energy: -0.192
local terms energy: -57.303489
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -11.573
flat angles C4'-P-C4' energy: -8.750
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -6.397
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -181.647706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.647706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.786796 (E_RNA)
where:
Base-Base interactions energy: -108.702
where: short stacking energy: -43.807
Base-Backbone interact. energy: -0.290
local terms energy: -72.794215
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -13.797
tors. eta vs tors. theta energy: -10.784
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: 1, replica: 3
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -259.837472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.837472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.037706 (E_RNA)
where:
Base-Base interactions energy: -169.987
where: short stacking energy: -88.207
Base-Backbone interact. energy: -0.099
local terms energy: -89.951082
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -25.862
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -237.366132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.552957 (E_RNA)
where:
Base-Base interactions energy: -148.352
where: short stacking energy: -68.346
Base-Backbone interact. energy: -0.324
local terms energy: -88.877150
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -15.689
flat angles P-C4'-P energy: -15.037
tors. eta vs tors. theta energy: -21.222
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: 200
Temperature: 1.028571
Total energy: -216.594089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.594089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.615323 (E_RNA)
where:
Base-Base interactions energy: -138.340
where: short stacking energy: -68.308
Base-Backbone interact. energy: -0.123
local terms energy: -78.152549
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -13.582
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -14.842
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: 4, replica: 5
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -223.998704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.045311 (E_RNA)
where:
Base-Base interactions energy: -143.086
where: short stacking energy: -66.691
Base-Backbone interact. energy: -0.395
local terms energy: -80.563983
where:
bonds (distance) C4'-P energy: -13.104
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -21.066
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: 7
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -204.005576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.005576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.154646 (E_RNA)
where:
Base-Base interactions energy: -127.042
where: short stacking energy: -65.216
Base-Backbone interact. energy: -0.754
local terms energy: -76.358843
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -14.856
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -183.783784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.783784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.016979 (E_RNA)
where:
Base-Base interactions energy: -118.485
where: short stacking energy: -55.619
Base-Backbone interact. energy: -0.142
local terms energy: -65.390496
where:
bonds (distance) C4'-P energy: -11.680
bonds (distance) P-C4' energy: -15.463
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -9.301
tors. eta vs tors. theta energy: -10.455
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: 6
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -196.895050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.895050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.895050 (E_RNA)
where:
Base-Base interactions energy: -123.000
where: short stacking energy: -50.560
Base-Backbone interact. energy: -0.387
local terms energy: -73.508171
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -14.566
flat angles C4'-P-C4' energy: -14.707
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -14.469
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: 8, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -164.901027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.901027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.910576 (E_RNA)
where:
Base-Base interactions energy: -101.717
where: short stacking energy: -45.366
Base-Backbone interact. energy: -0.792
local terms energy: -62.402364
where:
bonds (distance) C4'-P energy: -10.001
bonds (distance) P-C4' energy: -13.006
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: -8.151
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: 1, replica: 3
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -255.090114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.090114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.132675 (E_RNA)
where:
Base-Base interactions energy: -162.496
where: short stacking energy: -77.274
Base-Backbone interact. energy: -0.240
local terms energy: -92.396281
where:
bonds (distance) C4'-P energy: -20.002
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -18.946
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -25.078
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: 201
Temperature: 0.964286
Total energy: -237.654301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.654301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.811886 (E_RNA)
where:
Base-Base interactions energy: -150.526
where: short stacking energy: -75.963
Base-Backbone interact. energy: -0.066
local terms energy: -87.219719
where:
bonds (distance) C4'-P energy: -18.580
bonds (distance) P-C4' energy: -19.257
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -20.838
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -200.779579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.779579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.822060 (E_RNA)
where:
Base-Base interactions energy: -130.909
where: short stacking energy: -66.030
Base-Backbone interact. energy: -0.134
local terms energy: -69.779257
where:
bonds (distance) C4'-P energy: -12.300
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -7.142
tors. eta vs tors. theta energy: -16.480
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: 201
Temperature: 1.092857
Total energy: -214.224750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.224750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.262144 (E_RNA)
where:
Base-Base interactions energy: -137.025
where: short stacking energy: -60.942
Base-Backbone interact. energy: -0.204
local terms energy: -77.033738
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -12.050
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -188.207774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.372700 (E_RNA)
where:
Base-Base interactions energy: -113.418
where: short stacking energy: -52.087
Base-Backbone interact. energy: -0.159
local terms energy: -74.795836
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -8.908
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: 6, replica: 6
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -196.860740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.860740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.108174 (E_RNA)
where:
Base-Base interactions energy: -121.684
where: short stacking energy: -57.494
Base-Backbone interact. energy: -0.506
local terms energy: -74.918656
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -12.466
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: 2
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -174.286895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.294196 (E_RNA)
where:
Base-Base interactions energy: -110.745
where: short stacking energy: -47.311
Base-Backbone interact. energy: -0.137
local terms energy: -63.412873
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -7.542
tors. eta vs tors. theta energy: -9.272
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -161.298851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.298851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.670493 (E_RNA)
where:
Base-Base interactions energy: -99.421
where: short stacking energy: -44.921
Base-Backbone interact. energy: -0.223
local terms energy: -62.026713
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -14.573
flat angles C4'-P-C4' energy: -13.231
flat angles P-C4'-P energy: -10.227
tors. eta vs tors. theta energy: -6.876
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -255.755715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.755715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.820490 (E_RNA)
where:
Base-Base interactions energy: -164.350
where: short stacking energy: -82.682
Base-Backbone interact. energy: -0.093
local terms energy: -91.377649
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -19.765
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -23.908
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -225.728475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.728475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.797796 (E_RNA)
where:
Base-Base interactions energy: -152.683
where: short stacking energy: -73.297
Base-Backbone interact. energy: -0.263
local terms energy: -72.851633
where:
bonds (distance) C4'-P energy: -15.785
bonds (distance) P-C4' energy: -12.742
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -7.817
tors. eta vs tors. theta energy: -17.864
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: 5
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -211.108081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.108081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.159078 (E_RNA)
where:
Base-Base interactions energy: -132.030
where: short stacking energy: -61.405
Base-Backbone interact. energy: 0.505
local terms energy: -79.634552
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -16.350
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -14.055
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -202.526450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.526450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.615467 (E_RNA)
where:
Base-Base interactions energy: -122.416
where: short stacking energy: -57.565
Base-Backbone interact. energy: -0.108
local terms energy: -80.090949
where:
bonds (distance) C4'-P energy: -16.664
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -16.010
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -14.962
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -197.885181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.885181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.903285 (E_RNA)
where:
Base-Base interactions energy: -130.152
where: short stacking energy: -58.205
Base-Backbone interact. energy: -0.478
local terms energy: -67.273243
where:
bonds (distance) C4'-P energy: -14.068
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -11.908
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -16.611
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -207.489956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.585886 (E_RNA)
where:
Base-Base interactions energy: -138.796
where: short stacking energy: -61.521
Base-Backbone interact. energy: -0.182
local terms energy: -68.607737
where:
bonds (distance) C4'-P energy: -11.408
bonds (distance) P-C4' energy: -13.574
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -6.778
tors. eta vs tors. theta energy: -18.355
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -178.366276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.366276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.469521 (E_RNA)
where:
Base-Base interactions energy: -118.686
where: short stacking energy: -49.206
Base-Backbone interact. energy: -0.831
local terms energy: -58.952577
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -13.283
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -6.062
tors. eta vs tors. theta energy: -8.060
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: 4
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -171.803826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.803826 (E_RNA)
where:
Base-Base interactions energy: -119.854
where: short stacking energy: -54.418
Base-Backbone interact. energy: -0.227
local terms energy: -51.723128
where:
bonds (distance) C4'-P energy: -10.662
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -12.744
flat angles P-C4'-P energy: -7.837
tors. eta vs tors. theta energy: -6.848
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: 1, replica: 3
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -260.987481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.987481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.077932 (E_RNA)
where:
Base-Base interactions energy: -168.000
where: short stacking energy: -87.772
Base-Backbone interact. energy: -0.012
local terms energy: -93.066469
where:
bonds (distance) C4'-P energy: -17.421
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -18.484
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -25.207
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -227.619862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.619862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.619862 (E_RNA)
where:
Base-Base interactions energy: -143.130
where: short stacking energy: -67.030
Base-Backbone interact. energy: 0.044
local terms energy: -84.534232
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -14.076
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: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -224.735925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.760134 (E_RNA)
where:
Base-Base interactions energy: -146.382
where: short stacking energy: -72.550
Base-Backbone interact. energy: -0.300
local terms energy: -78.078335
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -14.627
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -19.399
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: 4, replica: 6
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -211.821587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.821587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.823719 (E_RNA)
where:
Base-Base interactions energy: -130.310
where: short stacking energy: -61.529
Base-Backbone interact. energy: -0.300
local terms energy: -81.213307
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -13.594
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -16.348
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: 1
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -191.381546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.381546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.471538 (E_RNA)
where:
Base-Base interactions energy: -121.224
where: short stacking energy: -50.026
Base-Backbone interact. energy: -0.286
local terms energy: -69.961526
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -11.092
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -7.177
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -207.173857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.173857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.302298 (E_RNA)
where:
Base-Base interactions energy: -128.963
where: short stacking energy: -54.113
Base-Backbone interact. energy: -0.033
local terms energy: -78.306610
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -12.467
tors. eta vs tors. theta energy: -17.710
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: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -155.615428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.615428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.817578 (E_RNA)
where:
Base-Base interactions energy: -107.767
where: short stacking energy: -42.748
Base-Backbone interact. energy: 0.874
local terms energy: -48.924870
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -9.166
flat angles P-C4'-P energy: -5.163
tors. eta vs tors. theta energy: -3.477
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: 4
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -147.632819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.217093 (E_RNA)
where:
Base-Base interactions energy: -89.729
where: short stacking energy: -37.509
Base-Backbone interact. energy: 3.062
local terms energy: -61.549910
where:
bonds (distance) C4'-P energy: -12.734
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -14.757
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -3.176
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: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -236.108513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.188782 (E_RNA)
where:
Base-Base interactions energy: -157.539
where: short stacking energy: -66.681
Base-Backbone interact. energy: -0.126
local terms energy: -78.523289
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -19.984
flat angles P-C4'-P energy: -6.563
tors. eta vs tors. theta energy: -15.641
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -258.442553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.442553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.594212 (E_RNA)
where:
Base-Base interactions energy: -165.076
where: short stacking energy: -84.196
Base-Backbone interact. energy: -0.739
local terms energy: -92.778832
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -25.690
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -233.938294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.938294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.138863 (E_RNA)
where:
Base-Base interactions energy: -154.244
where: short stacking energy: -75.441
Base-Backbone interact. energy: -0.006
local terms energy: -79.888399
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -11.019
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -21.717
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: 6
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -184.027936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.027936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.164007 (E_RNA)
where:
Base-Base interactions energy: -119.784
where: short stacking energy: -42.032
Base-Backbone interact. energy: -0.293
local terms energy: -64.086471
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -9.204
tors. eta vs tors. theta energy: -7.432
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: 1
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -205.529539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.529539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.529539 (E_RNA)
where:
Base-Base interactions energy: -138.333
where: short stacking energy: -59.532
Base-Backbone interact. energy: -0.265
local terms energy: -66.931035
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -12.968
flat angles C4'-P-C4' energy: -16.113
flat angles P-C4'-P energy: -11.597
tors. eta vs tors. theta energy: -11.366
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: 6, replica: 7
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -185.255858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.255858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.523360 (E_RNA)
where:
Base-Base interactions energy: -113.637
where: short stacking energy: -56.502
Base-Backbone interact. energy: -0.353
local terms energy: -71.533689
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -17.485
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -14.635
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: 204
Temperature: 1.285714
Total energy: -162.296875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.296875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.599062 (E_RNA)
where:
Base-Base interactions energy: -102.373
where: short stacking energy: -46.411
Base-Backbone interact. energy: -1.348
local terms energy: -58.878679
where:
bonds (distance) C4'-P energy: -9.262
bonds (distance) P-C4' energy: -14.719
flat angles C4'-P-C4' energy: -14.212
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -132.476489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.247132 (E_RNA)
where:
Base-Base interactions energy: -82.573
where: short stacking energy: -37.661
Base-Backbone interact. energy: -0.038
local terms energy: -52.636110
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -13.657
flat angles P-C4'-P energy: -3.405
tors. eta vs tors. theta energy: 0.517
Dist. restrs. and SS energy: 2.771 (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: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -250.998696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.998696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.209547 (E_RNA)
where:
Base-Base interactions energy: -155.139
where: short stacking energy: -77.718
Base-Backbone interact. energy: -0.442
local terms energy: -95.628076
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -19.684
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -24.153
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: 3
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -258.605124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.605124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.638191 (E_RNA)
where:
Base-Base interactions energy: -167.388
where: short stacking energy: -82.849
Base-Backbone interact. energy: -0.011
local terms energy: -91.239519
where:
bonds (distance) C4'-P energy: -16.577
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -23.812
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: 3, replica: 8
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -226.203765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.203765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.418361 (E_RNA)
where:
Base-Base interactions energy: -140.530
where: short stacking energy: -64.013
Base-Backbone interact. energy: -0.112
local terms energy: -85.776017
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -12.568
flat angles C4'-P-C4' energy: -18.761
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -21.794
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: 1
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -229.096501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.096501 (E_RNA)
where:
Base-Base interactions energy: -153.122
where: short stacking energy: -67.857
Base-Backbone interact. energy: 1.609
local terms energy: -77.584200
where:
bonds (distance) C4'-P energy: -17.467
bonds (distance) P-C4' energy: -16.512
flat angles C4'-P-C4' energy: -15.836
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -15.341
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: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -204.471613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.471613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.648187 (E_RNA)
where:
Base-Base interactions energy: -126.245
where: short stacking energy: -68.909
Base-Backbone interact. energy: -0.237
local terms energy: -78.166726
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -8.820
tors. eta vs tors. theta energy: -19.938
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: 7
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -192.316244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.316244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.459920 (E_RNA)
where:
Base-Base interactions energy: -125.461
where: short stacking energy: -57.886
Base-Backbone interact. energy: -0.200
local terms energy: -66.799121
where:
bonds (distance) C4'-P energy: -13.464
bonds (distance) P-C4' energy: -13.317
flat angles C4'-P-C4' energy: -11.680
flat angles P-C4'-P energy: -12.267
tors. eta vs tors. theta energy: -16.072
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: 205
Temperature: 1.285714
Total energy: -156.521779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.521779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.582426 (E_RNA)
where:
Base-Base interactions energy: -96.520
where: short stacking energy: -41.531
Base-Backbone interact. energy: -0.180
local terms energy: -59.882916
where:
bonds (distance) C4'-P energy: -13.522
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -14.406
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -4.001
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: 4
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -157.008825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.008825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.174348 (E_RNA)
where:
Base-Base interactions energy: -105.068
where: short stacking energy: -50.680
Base-Backbone interact. energy: -0.528
local terms energy: -51.578236
where:
bonds (distance) C4'-P energy: -11.184
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -4.120
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -11.033
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: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -261.792139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.792139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.800327 (E_RNA)
where:
Base-Base interactions energy: -165.609
where: short stacking energy: -91.509
Base-Backbone interact. energy: -0.323
local terms energy: -95.868344
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -18.834
flat angles C4'-P-C4' energy: -20.343
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -24.391
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -255.379184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.379184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.398747 (E_RNA)
where:
Base-Base interactions energy: -172.598
where: short stacking energy: -80.097
Base-Backbone interact. energy: -0.563
local terms energy: -82.237762
where:
bonds (distance) C4'-P energy: -13.058
bonds (distance) P-C4' energy: -12.087
flat angles C4'-P-C4' energy: -20.038
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -20.796
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -237.168351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.168351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.217691 (E_RNA)
where:
Base-Base interactions energy: -151.983
where: short stacking energy: -66.536
Base-Backbone interact. energy: -0.203
local terms energy: -85.032316
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -10.422
tors. eta vs tors. theta energy: -18.862
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -215.206094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.206094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.396286 (E_RNA)
where:
Base-Base interactions energy: -141.503
where: short stacking energy: -61.905
Base-Backbone interact. energy: 0.073
local terms energy: -73.966018
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -11.266
tors. eta vs tors. theta energy: -14.542
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -196.369139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.369139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.418923 (E_RNA)
where:
Base-Base interactions energy: -127.690
where: short stacking energy: -62.379
Base-Backbone interact. energy: -0.125
local terms energy: -68.604755
where:
bonds (distance) C4'-P energy: -15.161
bonds (distance) P-C4' energy: -17.400
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -8.056
tors. eta vs tors. theta energy: -8.737
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -197.889263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.889263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.118943 (E_RNA)
where:
Base-Base interactions energy: -124.402
where: short stacking energy: -57.389
Base-Backbone interact. energy: -0.301
local terms energy: -73.416309
where:
bonds (distance) C4'-P energy: -11.610
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -16.101
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -18.565
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -167.159480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.159480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.257696 (E_RNA)
where:
Base-Base interactions energy: -108.379
where: short stacking energy: -47.604
Base-Backbone interact. energy: -0.362
local terms energy: -58.516947
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -6.148
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -4.176
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: 8, replica: 4
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -175.886967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.886967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.907631 (E_RNA)
where:
Base-Base interactions energy: -121.277
where: short stacking energy: -47.179
Base-Backbone interact. energy: -0.273
local terms energy: -54.357194
where:
bonds (distance) C4'-P energy: -10.827
bonds (distance) P-C4' energy: -10.194
flat angles C4'-P-C4' energy: -12.938
flat angles P-C4'-P energy: -8.551
tors. eta vs tors. theta energy: -11.847
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: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -255.409495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.409495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.450462 (E_RNA)
where:
Base-Base interactions energy: -170.115
where: short stacking energy: -78.705
Base-Backbone interact. energy: -0.003
local terms energy: -85.332673
where:
bonds (distance) C4'-P energy: -19.093
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -14.580
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -21.242
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: 5
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -238.912361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.912361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.152964 (E_RNA)
where:
Base-Base interactions energy: -155.690
where: short stacking energy: -68.811
Base-Backbone interact. energy: -0.085
local terms energy: -83.378750
where:
bonds (distance) C4'-P energy: -15.860
bonds (distance) P-C4' energy: -17.134
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -16.623
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -220.174240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.174240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.237449 (E_RNA)
where:
Base-Base interactions energy: -140.765
where: short stacking energy: -60.487
Base-Backbone interact. energy: -0.452
local terms energy: -79.020250
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -20.721
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: 207
Temperature: 1.092857
Total energy: -226.705360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.705360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.737859 (E_RNA)
where:
Base-Base interactions energy: -155.396
where: short stacking energy: -67.478
Base-Backbone interact. energy: -1.045
local terms energy: -70.296752
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -6.245
tors. eta vs tors. theta energy: -13.752
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -201.604287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.604287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.656906 (E_RNA)
where:
Base-Base interactions energy: -134.949
where: short stacking energy: -59.872
Base-Backbone interact. energy: 0.777
local terms energy: -67.484344
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -9.196
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -13.356
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: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -189.560159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.560159 (E_RNA)
where:
Base-Base interactions energy: -131.100
where: short stacking energy: -56.465
Base-Backbone interact. energy: 0.012
local terms energy: -58.471320
where:
bonds (distance) C4'-P energy: -10.600
bonds (distance) P-C4' energy: -11.504
flat angles C4'-P-C4' energy: -11.734
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -14.442
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: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -171.815268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.989616 (E_RNA)
where:
Base-Base interactions energy: -115.827
where: short stacking energy: -54.559
Base-Backbone interact. energy: -1.147
local terms energy: -55.015664
where:
bonds (distance) C4'-P energy: -7.461
bonds (distance) P-C4' energy: -10.768
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -9.948
tors. eta vs tors. theta energy: -10.749
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -173.264827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.264827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.264827 (E_RNA)
where:
Base-Base interactions energy: -112.981
where: short stacking energy: -50.470
Base-Backbone interact. energy: -0.295
local terms energy: -59.988372
where:
bonds (distance) C4'-P energy: -14.967
bonds (distance) P-C4' energy: -11.793
flat angles C4'-P-C4' energy: -11.953
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -11.193
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: 1, replica: 3
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -257.623451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.623451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.686149 (E_RNA)
where:
Base-Base interactions energy: -169.049
where: short stacking energy: -80.658
Base-Backbone interact. energy: -0.218
local terms energy: -88.418453
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -16.431
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -22.185
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: 5
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -235.577499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.589593 (E_RNA)
where:
Base-Base interactions energy: -149.287
where: short stacking energy: -74.183
Base-Backbone interact. energy: -0.404
local terms energy: -85.898601
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -17.606
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -19.125
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -225.588095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.588095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.827004 (E_RNA)
where:
Base-Base interactions energy: -147.642
where: short stacking energy: -68.110
Base-Backbone interact. energy: -0.181
local terms energy: -78.003421
where:
bonds (distance) C4'-P energy: -12.901
bonds (distance) P-C4' energy: -16.756
flat angles C4'-P-C4' energy: -18.864
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -14.605
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -207.275458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.275458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.459814 (E_RNA)
where:
Base-Base interactions energy: -135.381
where: short stacking energy: -59.387
Base-Backbone interact. energy: -0.111
local terms energy: -71.967849
where:
bonds (distance) C4'-P energy: -15.393
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -14.341
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -11.958
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -205.446445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.446445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.446445 (E_RNA)
where:
Base-Base interactions energy: -128.733
where: short stacking energy: -53.875
Base-Backbone interact. energy: -0.380
local terms energy: -76.333642
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -11.241
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: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -192.831261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.844369 (E_RNA)
where:
Base-Base interactions energy: -123.696
where: short stacking energy: -52.934
Base-Backbone interact. energy: -0.157
local terms energy: -68.991455
where:
bonds (distance) C4'-P energy: -14.445
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -14.666
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -10.746
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: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -191.389641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.389641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.417099 (E_RNA)
where:
Base-Base interactions energy: -126.787
where: short stacking energy: -63.389
Base-Backbone interact. energy: -0.820
local terms energy: -63.810081
where:
bonds (distance) C4'-P energy: -8.081
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -8.292
tors. eta vs tors. theta energy: -15.282
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: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -161.053602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.053602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.091310 (E_RNA)
where:
Base-Base interactions energy: -102.630
where: short stacking energy: -46.540
Base-Backbone interact. energy: -0.040
local terms energy: -58.421348
where:
bonds (distance) C4'-P energy: -9.561
bonds (distance) P-C4' energy: -16.135
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -6.311
tors. eta vs tors. theta energy: -6.522
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: 1, replica: 3
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -263.959033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.967232 (E_RNA)
where:
Base-Base interactions energy: -172.702
where: short stacking energy: -84.587
Base-Backbone interact. energy: -0.166
local terms energy: -91.098757
where:
bonds (distance) C4'-P energy: -12.225
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -14.025
tors. eta vs tors. theta energy: -25.896
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -246.883723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.883723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.925338 (E_RNA)
where:
Base-Base interactions energy: -166.659
where: short stacking energy: -86.881
Base-Backbone interact. energy: -0.103
local terms energy: -80.162958
where:
bonds (distance) C4'-P energy: -12.210
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -19.964
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -226.049398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.049398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.339186 (E_RNA)
where:
Base-Base interactions energy: -147.718
where: short stacking energy: -66.361
Base-Backbone interact. energy: -0.641
local terms energy: -77.979904
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -15.930
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -14.565
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -212.191735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.191735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.198334 (E_RNA)
where:
Base-Base interactions energy: -141.187
where: short stacking energy: -61.333
Base-Backbone interact. energy: -0.100
local terms energy: -70.911494
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -11.291
flat angles C4'-P-C4' energy: -14.958
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -19.991
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -199.550220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.550220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.587613 (E_RNA)
where:
Base-Base interactions energy: -133.021
where: short stacking energy: -57.473
Base-Backbone interact. energy: 0.540
local terms energy: -67.106771
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -15.451
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: -11.554
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: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -192.213988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.427899 (E_RNA)
where:
Base-Base interactions energy: -124.286
where: short stacking energy: -57.673
Base-Backbone interact. energy: -0.047
local terms energy: -68.094379
where:
bonds (distance) C4'-P energy: -14.746
bonds (distance) P-C4' energy: -11.610
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -5.833
tors. eta vs tors. theta energy: -17.767
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: 6
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -178.725645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.725645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.756532 (E_RNA)
where:
Base-Base interactions energy: -113.586
where: short stacking energy: -53.443
Base-Backbone interact. energy: -0.008
local terms energy: -65.162059
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -15.078
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -10.599
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: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -158.140881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.140881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.450517 (E_RNA)
where:
Base-Base interactions energy: -101.234
where: short stacking energy: -44.913
Base-Backbone interact. energy: -0.084
local terms energy: -57.132904
where:
bonds (distance) C4'-P energy: -14.735
bonds (distance) P-C4' energy: -14.707
flat angles C4'-P-C4' energy: -11.526
flat angles P-C4'-P energy: -8.878
tors. eta vs tors. theta energy: -7.286
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: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -252.280445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.313091 (E_RNA)
where:
Base-Base interactions energy: -163.467
where: short stacking energy: -83.039
Base-Backbone interact. energy: -0.165
local terms energy: -88.681323
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -15.056
flat angles C4'-P-C4' energy: -19.161
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -25.046
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -241.279444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.279444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.307807 (E_RNA)
where:
Base-Base interactions energy: -160.691
where: short stacking energy: -86.529
Base-Backbone interact. energy: -0.477
local terms energy: -80.139422
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -15.748
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -21.433
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -214.417995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.499585 (E_RNA)
where:
Base-Base interactions energy: -140.010
where: short stacking energy: -67.160
Base-Backbone interact. energy: 0.073
local terms energy: -74.562207
where:
bonds (distance) C4'-P energy: -12.619
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -15.341
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -212.421031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.421031 (E_RNA)
where:
Base-Base interactions energy: -142.800
where: short stacking energy: -61.579
Base-Backbone interact. energy: -0.130
local terms energy: -69.490495
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -12.260
flat angles P-C4'-P energy: -6.958
tors. eta vs tors. theta energy: -17.024
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: 5, replica: 8
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -205.729823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.781440 (E_RNA)
where:
Base-Base interactions energy: -137.273
where: short stacking energy: -61.564
Base-Backbone interact. energy: -0.168
local terms energy: -68.340225
where:
bonds (distance) C4'-P energy: -14.661
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -17.089
flat angles P-C4'-P energy: -7.415
tors. eta vs tors. theta energy: -15.710
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: 6, replica: 2
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -180.508303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.936277 (E_RNA)
where:
Base-Base interactions energy: -111.990
where: short stacking energy: -51.718
Base-Backbone interact. energy: -0.367
local terms energy: -68.579362
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -15.679
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -7.077
tors. eta vs tors. theta energy: -12.610
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -200.392738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.392738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.396251 (E_RNA)
where:
Base-Base interactions energy: -130.441
where: short stacking energy: -55.114
Base-Backbone interact. energy: -0.605
local terms energy: -69.350560
where:
bonds (distance) C4'-P energy: -18.916
bonds (distance) P-C4' energy: -13.326
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -10.784
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: 8, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -168.829467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.829467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.033625 (E_RNA)
where:
Base-Base interactions energy: -109.847
where: short stacking energy: -48.860
Base-Backbone interact. energy: -0.115
local terms energy: -59.071727
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -11.198
flat angles C4'-P-C4' energy: -20.998
flat angles P-C4'-P energy: -7.934
tors. eta vs tors. theta energy: -8.165
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: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -262.469417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.520572 (E_RNA)
where:
Base-Base interactions energy: -170.235
where: short stacking energy: -82.615
Base-Backbone interact. energy: -0.001
local terms energy: -92.284620
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -16.962
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -26.472
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -244.192050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.225938 (E_RNA)
where:
Base-Base interactions energy: -160.093
where: short stacking energy: -82.441
Base-Backbone interact. energy: -0.325
local terms energy: -83.808791
where:
bonds (distance) C4'-P energy: -15.232
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -19.685
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -20.798
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -215.084096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.108638 (E_RNA)
where:
Base-Base interactions energy: -141.212
where: short stacking energy: -63.726
Base-Backbone interact. energy: -0.150
local terms energy: -73.746625
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -16.774
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: 4, replica: 7
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -222.408471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.645798 (E_RNA)
where:
Base-Base interactions energy: -142.975
where: short stacking energy: -68.068
Base-Backbone interact. energy: -0.191
local terms energy: -79.478847
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -18.456
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -13.135
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: 8
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -184.907972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.907972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.907972 (E_RNA)
where:
Base-Base interactions energy: -116.833
where: short stacking energy: -46.621
Base-Backbone interact. energy: -0.689
local terms energy: -67.385634
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -14.765
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -9.968
tors. eta vs tors. theta energy: -7.480
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: 6, replica: 6
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -201.630888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.630888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.814865 (E_RNA)
where:
Base-Base interactions energy: -131.306
where: short stacking energy: -58.063
Base-Backbone interact. energy: 2.291
local terms energy: -72.800038
where:
bonds (distance) C4'-P energy: -13.257
bonds (distance) P-C4' energy: -14.666
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -13.211
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -167.019746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.109226 (E_RNA)
where:
Base-Base interactions energy: -105.102
where: short stacking energy: -44.287
Base-Backbone interact. energy: 1.117
local terms energy: -63.124287
where:
bonds (distance) C4'-P energy: -11.361
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -18.478
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -8.453
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: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -160.647530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.647530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.683321 (E_RNA)
where:
Base-Base interactions energy: -107.001
where: short stacking energy: -49.968
Base-Backbone interact. energy: 0.028
local terms energy: -53.709672
where:
bonds (distance) C4'-P energy: -8.186
bonds (distance) P-C4' energy: -14.930
flat angles C4'-P-C4' energy: -11.409
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -6.875
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: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -249.778230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.778230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.911750 (E_RNA)
where:
Base-Base interactions energy: -166.412
where: short stacking energy: -79.909
Base-Backbone interact. energy: -0.001
local terms energy: -83.498719
where:
bonds (distance) C4'-P energy: -15.487
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -24.166
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -244.571369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.615588 (E_RNA)
where:
Base-Base interactions energy: -166.567
where: short stacking energy: -81.273
Base-Backbone interact. energy: -0.007
local terms energy: -78.041684
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -14.683
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -19.276
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: 7
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -220.058168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.058168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.100411 (E_RNA)
where:
Base-Base interactions energy: -147.338
where: short stacking energy: -70.752
Base-Backbone interact. energy: -0.594
local terms energy: -72.168004
where:
bonds (distance) C4'-P energy: -11.507
bonds (distance) P-C4' energy: -15.068
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -11.062
tors. eta vs tors. theta energy: -16.945
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: 1
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -219.713657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.713657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.829480 (E_RNA)
where:
Base-Base interactions energy: -143.543
where: short stacking energy: -68.771
Base-Backbone interact. energy: -0.686
local terms energy: -75.601053
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -12.792
flat angles C4'-P-C4' energy: -19.075
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -15.760
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -204.409473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.409473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.438839 (E_RNA)
where:
Base-Base interactions energy: -144.708
where: short stacking energy: -59.674
Base-Backbone interact. energy: -0.610
local terms energy: -59.120890
where:
bonds (distance) C4'-P energy: -9.669
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -1.497
tors. eta vs tors. theta energy: -9.901
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -180.510947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.510947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.678880 (E_RNA)
where:
Base-Base interactions energy: -120.723
where: short stacking energy: -47.141
Base-Backbone interact. energy: -1.035
local terms energy: -58.921309
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -5.665
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: 2
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -160.253126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.253126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.300215 (E_RNA)
where:
Base-Base interactions energy: -112.907
where: short stacking energy: -40.689
Base-Backbone interact. energy: -0.203
local terms energy: -47.189968
where:
bonds (distance) C4'-P energy: -11.381
bonds (distance) P-C4' energy: -15.058
flat angles C4'-P-C4' energy: -12.668
flat angles P-C4'-P energy: -1.466
tors. eta vs tors. theta energy: -6.618
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: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -165.731662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.731662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.768836 (E_RNA)
where:
Base-Base interactions energy: -110.202
where: short stacking energy: -51.505
Base-Backbone interact. energy: -0.088
local terms energy: -55.479367
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -13.367
flat angles C4'-P-C4' energy: -11.723
flat angles P-C4'-P energy: -6.055
tors. eta vs tors. theta energy: -11.562
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: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -257.689991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.689991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.689991 (E_RNA)
where:
Base-Base interactions energy: -170.345
where: short stacking energy: -88.847
Base-Backbone interact. energy: -0.001
local terms energy: -87.344090
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -22.888
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: 7
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -215.685771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.685771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.692745 (E_RNA)
where:
Base-Base interactions energy: -137.994
where: short stacking energy: -63.508
Base-Backbone interact. energy: 2.704
local terms energy: -80.402939
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -21.258
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -15.409
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -219.638169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.638169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.729655 (E_RNA)
where:
Base-Base interactions energy: -133.738
where: short stacking energy: -61.568
Base-Backbone interact. energy: -0.197
local terms energy: -85.795074
where:
bonds (distance) C4'-P energy: -17.695
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -14.842
tors. eta vs tors. theta energy: -13.098
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -212.974300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.974300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.086254 (E_RNA)
where:
Base-Base interactions energy: -140.629
where: short stacking energy: -62.364
Base-Backbone interact. energy: -0.115
local terms energy: -72.342815
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -14.764
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -15.006
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -202.032897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.080444 (E_RNA)
where:
Base-Base interactions energy: -134.631
where: short stacking energy: -60.750
Base-Backbone interact. energy: -0.189
local terms energy: -67.260146
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -17.247
flat angles C4'-P-C4' energy: -14.924
flat angles P-C4'-P energy: -8.433
tors. eta vs tors. theta energy: -10.968
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -172.755952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.755952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.136825 (E_RNA)
where:
Base-Base interactions energy: -110.997
where: short stacking energy: -48.367
Base-Backbone interact. energy: -1.171
local terms energy: -60.968247
where:
bonds (distance) C4'-P energy: -18.489
bonds (distance) P-C4' energy: -15.387
flat angles C4'-P-C4' energy: -10.570
flat angles P-C4'-P energy: -8.120
tors. eta vs tors. theta energy: -8.401
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: 2
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -170.895380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.895380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.907655 (E_RNA)
where:
Base-Base interactions energy: -120.291
where: short stacking energy: -50.724
Base-Backbone interact. energy: 1.859
local terms energy: -52.476169
where:
bonds (distance) C4'-P energy: -13.541
bonds (distance) P-C4' energy: -12.022
flat angles C4'-P-C4' energy: -12.835
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -1.074
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: 8, replica: 4
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -158.218472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.218472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.642057 (E_RNA)
where:
Base-Base interactions energy: -99.677
where: short stacking energy: -41.482
Base-Backbone interact. energy: -0.496
local terms energy: -58.469017
where:
bonds (distance) C4'-P energy: -12.740
bonds (distance) P-C4' energy: -10.742
flat angles C4'-P-C4' energy: -12.408
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -10.781
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -264.811915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.811915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.847538 (E_RNA)
where:
Base-Base interactions energy: -171.057
where: short stacking energy: -84.770
Base-Backbone interact. energy: -0.482
local terms energy: -93.308791
where:
bonds (distance) C4'-P energy: -17.864
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -24.318
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -220.334181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.429771 (E_RNA)
where:
Base-Base interactions energy: -142.449
where: short stacking energy: -63.696
Base-Backbone interact. energy: 3.034
local terms energy: -81.014450
where:
bonds (distance) C4'-P energy: -12.113
bonds (distance) P-C4' energy: -19.462
flat angles C4'-P-C4' energy: -19.038
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -17.566
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -246.443272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.443272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.546215 (E_RNA)
where:
Base-Base interactions energy: -160.116
where: short stacking energy: -74.916
Base-Backbone interact. energy: -0.221
local terms energy: -86.208995
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -14.550
flat angles C4'-P-C4' energy: -17.446
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -24.542
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: 1
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -210.638200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.638200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.705709 (E_RNA)
where:
Base-Base interactions energy: -133.189
where: short stacking energy: -54.866
Base-Backbone interact. energy: -0.054
local terms energy: -77.462575
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -16.730
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -13.666
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -199.359365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.359365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.407083 (E_RNA)
where:
Base-Base interactions energy: -129.397
where: short stacking energy: -57.555
Base-Backbone interact. energy: -0.254
local terms energy: -69.755740
where:
bonds (distance) C4'-P energy: -15.869
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -18.291
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -12.239
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -185.625600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.625600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.671637 (E_RNA)
where:
Base-Base interactions energy: -119.148
where: short stacking energy: -53.306
Base-Backbone interact. energy: -1.526
local terms energy: -64.997374
where:
bonds (distance) C4'-P energy: -13.141
bonds (distance) P-C4' energy: -13.446
flat angles C4'-P-C4' energy: -15.176
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -11.670
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: 7, replica: 4
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -178.451862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.451862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.500747 (E_RNA)
where:
Base-Base interactions energy: -113.274
where: short stacking energy: -54.816
Base-Backbone interact. energy: -0.331
local terms energy: -64.895084
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -10.250
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: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -171.890705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.890705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.015103 (E_RNA)
where:
Base-Base interactions energy: -104.402
where: short stacking energy: -46.706
Base-Backbone interact. energy: -1.001
local terms energy: -66.612254
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -7.277
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: 1, replica: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -257.969190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.969190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.969190 (E_RNA)
where:
Base-Base interactions energy: -163.833
where: short stacking energy: -79.869
Base-Backbone interact. energy: -0.627
local terms energy: -93.509260
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -15.905
flat angles C4'-P-C4' energy: -20.546
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -24.497
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: 5
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -254.815240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.815240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.836585 (E_RNA)
where:
Base-Base interactions energy: -163.589
where: short stacking energy: -75.911
Base-Backbone interact. energy: -1.015
local terms energy: -90.232185
where:
bonds (distance) C4'-P energy: -13.993
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -16.996
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -24.628
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: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -215.368434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.494857 (E_RNA)
where:
Base-Base interactions energy: -143.410
where: short stacking energy: -60.328
Base-Backbone interact. energy: -0.151
local terms energy: -71.933352
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -19.508
flat angles P-C4'-P energy: -15.699
tors. eta vs tors. theta energy: -15.147
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -210.049949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.049949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.049949 (E_RNA)
where:
Base-Base interactions energy: -137.616
where: short stacking energy: -57.299
Base-Backbone interact. energy: -0.414
local terms energy: -72.020137
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -12.741
flat angles P-C4'-P energy: -9.485
tors. eta vs tors. theta energy: -12.210
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: 5, replica: 1
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -208.034076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.034076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.170214 (E_RNA)
where:
Base-Base interactions energy: -137.590
where: short stacking energy: -59.074
Base-Backbone interact. energy: -0.093
local terms energy: -70.486486
where:
bonds (distance) C4'-P energy: -14.229
bonds (distance) P-C4' energy: -13.619
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -11.077
tors. eta vs tors. theta energy: -13.585
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: 215
Temperature: 1.221429
Total energy: -182.923789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.923789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.971566 (E_RNA)
where:
Base-Base interactions energy: -118.412
where: short stacking energy: -54.501
Base-Backbone interact. energy: 0.067
local terms energy: -64.626471
where:
bonds (distance) C4'-P energy: -8.382
bonds (distance) P-C4' energy: -16.076
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -11.894
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: 7, replica: 8
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -176.476960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.476960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.490858 (E_RNA)
where:
Base-Base interactions energy: -119.560
where: short stacking energy: -53.331
Base-Backbone interact. energy: -0.100
local terms energy: -56.831395
where:
bonds (distance) C4'-P energy: -11.287
bonds (distance) P-C4' energy: -12.519
flat angles C4'-P-C4' energy: -13.630
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -11.764
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: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -182.607851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.607851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.883036 (E_RNA)
where:
Base-Base interactions energy: -111.698
where: short stacking energy: -51.999
Base-Backbone interact. energy: -0.797
local terms energy: -70.387971
where:
bonds (distance) C4'-P energy: -11.125
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -12.661
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: 3
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -242.642649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.642649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.642649 (E_RNA)
where:
Base-Base interactions energy: -156.869
where: short stacking energy: -75.758
Base-Backbone interact. energy: -0.025
local terms energy: -85.748676
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -23.301
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: 5
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -258.749407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.749407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.815384 (E_RNA)
where:
Base-Base interactions energy: -164.216
where: short stacking energy: -77.383
Base-Backbone interact. energy: -0.000
local terms energy: -94.599366
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -19.182
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -25.202
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -222.786255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.786255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.977428 (E_RNA)
where:
Base-Base interactions energy: -148.008
where: short stacking energy: -68.325
Base-Backbone interact. energy: -0.248
local terms energy: -74.721162
where:
bonds (distance) C4'-P energy: -16.341
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -10.566
tors. eta vs tors. theta energy: -14.873
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -218.595628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.595628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.617021 (E_RNA)
where:
Base-Base interactions energy: -140.817
where: short stacking energy: -61.012
Base-Backbone interact. energy: 0.210
local terms energy: -78.010391
where:
bonds (distance) C4'-P energy: -13.644
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -16.540
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -15.052
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: 5, replica: 1
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -206.799841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.799841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.874471 (E_RNA)
where:
Base-Base interactions energy: -129.422
where: short stacking energy: -55.896
Base-Backbone interact. energy: 1.476
local terms energy: -78.928410
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -18.284
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -11.453
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: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -203.468698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.468698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.499301 (E_RNA)
where:
Base-Base interactions energy: -125.729
where: short stacking energy: -58.389
Base-Backbone interact. energy: -0.141
local terms energy: -77.629832
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -10.597
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: 7, replica: 8
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -185.091869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.091869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.091869 (E_RNA)
where:
Base-Base interactions energy: -118.574
where: short stacking energy: -53.411
Base-Backbone interact. energy: -0.100
local terms energy: -66.417895
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -14.518
flat angles P-C4'-P energy: -7.176
tors. eta vs tors. theta energy: -10.250
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: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -171.665137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.816017 (E_RNA)
where:
Base-Base interactions energy: -100.929
where: short stacking energy: -39.832
Base-Backbone interact. energy: -0.221
local terms energy: -70.666108
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -13.408
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -9.392
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: 3
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -251.504588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.504588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.504588 (E_RNA)
where:
Base-Base interactions energy: -157.111
where: short stacking energy: -79.997
Base-Backbone interact. energy: -0.001
local terms energy: -94.392265
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -19.963
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -23.240
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: 5
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -255.568289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.568289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.576175 (E_RNA)
where:
Base-Base interactions energy: -158.318
where: short stacking energy: -80.922
Base-Backbone interact. energy: -0.551
local terms energy: -96.707711
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -15.923
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -28.104
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -227.293122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.413096 (E_RNA)
where:
Base-Base interactions energy: -149.215
where: short stacking energy: -70.783
Base-Backbone interact. energy: -0.019
local terms energy: -78.179810
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -15.301
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -18.203
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -211.491531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.498366 (E_RNA)
where:
Base-Base interactions energy: -140.651
where: short stacking energy: -61.549
Base-Backbone interact. energy: -0.318
local terms energy: -70.529192
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -7.319
tors. eta vs tors. theta energy: -17.897
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -221.132578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.132578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.132578 (E_RNA)
where:
Base-Base interactions energy: -144.932
where: short stacking energy: -68.926
Base-Backbone interact. energy: 0.342
local terms energy: -76.542056
where:
bonds (distance) C4'-P energy: -7.914
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -18.503
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: 6, replica: 8
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -169.515114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.515114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.571634 (E_RNA)
where:
Base-Base interactions energy: -107.218
where: short stacking energy: -39.349
Base-Backbone interact. energy: 0.160
local terms energy: -62.513978
where:
bonds (distance) C4'-P energy: -10.121
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -15.456
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -6.051
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -167.047964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.047964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.159089 (E_RNA)
where:
Base-Base interactions energy: -105.157
where: short stacking energy: -42.403
Base-Backbone interact. energy: 0.256
local terms energy: -62.258102
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -16.063
flat angles P-C4'-P energy: -7.219
tors. eta vs tors. theta energy: -5.806
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -171.387142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.387142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.613523 (E_RNA)
where:
Base-Base interactions energy: -108.893
where: short stacking energy: -53.175
Base-Backbone interact. energy: -0.036
local terms energy: -62.684735
where:
bonds (distance) C4'-P energy: -15.819
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: -10.614
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: 3
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -255.436865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.436865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.513329 (E_RNA)
where:
Base-Base interactions energy: -162.079
where: short stacking energy: -85.224
Base-Backbone interact. energy: -0.020
local terms energy: -93.413583
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -16.268
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -24.807
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: 5
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -248.407412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.442254 (E_RNA)
where:
Base-Base interactions energy: -161.506
where: short stacking energy: -85.438
Base-Backbone interact. energy: -0.040
local terms energy: -86.895381
where:
bonds (distance) C4'-P energy: -14.238
bonds (distance) P-C4' energy: -18.305
flat angles C4'-P-C4' energy: -19.388
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -25.925
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: 7
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -224.608330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.608330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.649055 (E_RNA)
where:
Base-Base interactions energy: -143.043
where: short stacking energy: -66.093
Base-Backbone interact. energy: -0.169
local terms energy: -81.437120
where:
bonds (distance) C4'-P energy: -16.601
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -18.068
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -18.076
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: 218
Temperature: 1.092857
Total energy: -230.519175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.519175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.615453 (E_RNA)
where:
Base-Base interactions energy: -145.711
where: short stacking energy: -66.777
Base-Backbone interact. energy: -0.184
local terms energy: -84.719891
where:
bonds (distance) C4'-P energy: -16.307
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -6.797
tors. eta vs tors. theta energy: -22.118
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -222.718548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.718548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.743711 (E_RNA)
where:
Base-Base interactions energy: -137.111
where: short stacking energy: -66.173
Base-Backbone interact. energy: -0.085
local terms energy: -85.548259
where:
bonds (distance) C4'-P energy: -13.081
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -20.163
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -17.539
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: 6, replica: 8
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -176.612423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.612423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.763788 (E_RNA)
where:
Base-Base interactions energy: -116.514
where: short stacking energy: -49.760
Base-Backbone interact. energy: 0.046
local terms energy: -60.296305
where:
bonds (distance) C4'-P energy: -12.914
bonds (distance) P-C4' energy: -11.788
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -8.075
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -180.443686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.473521 (E_RNA)
where:
Base-Base interactions energy: -115.774
where: short stacking energy: -54.079
Base-Backbone interact. energy: -0.831
local terms energy: -63.868382
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -9.905
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -7.380
tors. eta vs tors. theta energy: -16.327
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -160.582207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.582207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.584651 (E_RNA)
where:
Base-Base interactions energy: -111.033
where: short stacking energy: -48.961
Base-Backbone interact. energy: -0.397
local terms energy: -49.155075
where:
bonds (distance) C4'-P energy: -11.569
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -10.604
flat angles P-C4'-P energy: -1.830
tors. eta vs tors. theta energy: -6.675
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: 1, replica: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -243.656808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.656808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.678944 (E_RNA)
where:
Base-Base interactions energy: -152.205
where: short stacking energy: -76.647
Base-Backbone interact. energy: -0.024
local terms energy: -91.449850
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -19.881
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -24.572
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -249.675017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.675017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.740965 (E_RNA)
where:
Base-Base interactions energy: -163.235
where: short stacking energy: -79.887
Base-Backbone interact. energy: -0.427
local terms energy: -86.079092
where:
bonds (distance) C4'-P energy: -12.284
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -11.246
tors. eta vs tors. theta energy: -25.241
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -222.266300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.333744 (E_RNA)
where:
Base-Base interactions energy: -148.713
where: short stacking energy: -61.496
Base-Backbone interact. energy: -0.271
local terms energy: -73.349523
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -14.909
flat angles C4'-P-C4' energy: -13.598
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -14.596
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -230.637248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.637248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.079883 (E_RNA)
where:
Base-Base interactions energy: -151.702
where: short stacking energy: -69.562
Base-Backbone interact. energy: -0.052
local terms energy: -79.325814
where:
bonds (distance) C4'-P energy: -14.018
bonds (distance) P-C4' energy: -13.751
flat angles C4'-P-C4' energy: -19.894
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -18.142
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: 219
Temperature: 1.157143
Total energy: -200.508594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.508594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.706253 (E_RNA)
where:
Base-Base interactions energy: -130.587
where: short stacking energy: -63.793
Base-Backbone interact. energy: -0.221
local terms energy: -69.898193
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -13.335
flat angles C4'-P-C4' energy: -11.579
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -13.219
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -171.281047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.281047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.376484 (E_RNA)
where:
Base-Base interactions energy: -104.376
where: short stacking energy: -43.479
Base-Backbone interact. energy: -0.948
local terms energy: -66.052925
where:
bonds (distance) C4'-P energy: -16.242
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -8.607
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -10.910
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: 2
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -193.451212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.451212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.561437 (E_RNA)
where:
Base-Base interactions energy: -122.035
where: short stacking energy: -57.159
Base-Backbone interact. energy: -0.034
local terms energy: -71.492198
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -14.172
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -15.803
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -162.131875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.131875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.145303 (E_RNA)
where:
Base-Base interactions energy: -108.926
where: short stacking energy: -45.500
Base-Backbone interact. energy: -0.223
local terms energy: -52.996631
where:
bonds (distance) C4'-P energy: -16.195
bonds (distance) P-C4' energy: -9.674
flat angles C4'-P-C4' energy: -11.051
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -4.055
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: 1, replica: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -254.838397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.838397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.891734 (E_RNA)
where:
Base-Base interactions energy: -160.207
where: short stacking energy: -81.463
Base-Backbone interact. energy: -0.055
local terms energy: -94.629487
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -18.803
flat angles P-C4'-P energy: -12.975
tors. eta vs tors. theta energy: -24.848
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -246.111519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.111519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.153951 (E_RNA)
where:
Base-Base interactions energy: -160.104
where: short stacking energy: -83.719
Base-Backbone interact. energy: -0.085
local terms energy: -85.964584
where:
bonds (distance) C4'-P energy: -20.965
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -15.549
flat angles P-C4'-P energy: -7.000
tors. eta vs tors. theta energy: -24.101
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -230.576222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.576222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.623284 (E_RNA)
where:
Base-Base interactions energy: -143.966
where: short stacking energy: -75.376
Base-Backbone interact. energy: -0.124
local terms energy: -86.532997
where:
bonds (distance) C4'-P energy: -16.199
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -20.179
flat angles P-C4'-P energy: -8.256
tors. eta vs tors. theta energy: -21.854
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -219.787281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.787281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.992486 (E_RNA)
where:
Base-Base interactions energy: -138.839
where: short stacking energy: -58.034
Base-Backbone interact. energy: -0.136
local terms energy: -81.017339
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -14.825
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: 8
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -183.617731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.650538 (E_RNA)
where:
Base-Base interactions energy: -114.313
where: short stacking energy: -51.264
Base-Backbone interact. energy: -0.135
local terms energy: -69.202404
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -17.551
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -7.472
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -191.244775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.244775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.543073 (E_RNA)
where:
Base-Base interactions energy: -122.810
where: short stacking energy: -50.962
Base-Backbone interact. energy: 0.625
local terms energy: -69.358421
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -17.853
flat angles C4'-P-C4' energy: -15.029
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -10.040
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: 220
Temperature: 1.285714
Total energy: -174.661907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.661907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.346691 (E_RNA)
where:
Base-Base interactions energy: -102.537
where: short stacking energy: -47.252
Base-Backbone interact. energy: -0.173
local terms energy: -72.636424
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -4.614
tors. eta vs tors. theta energy: -16.274
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -152.465119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.465119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.581605 (E_RNA)
where:
Base-Base interactions energy: -98.159
where: short stacking energy: -38.719
Base-Backbone interact. energy: 0.079
local terms energy: -54.501180
where:
bonds (distance) C4'-P energy: -11.232
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -4.837
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: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -267.694394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.694394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.751381 (E_RNA)
where:
Base-Base interactions energy: -168.645
where: short stacking energy: -85.420
Base-Backbone interact. energy: -1.218
local terms energy: -97.888675
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -17.528
flat angles C4'-P-C4' energy: -19.710
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -29.819
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: 3
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -248.583499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.688327 (E_RNA)
where:
Base-Base interactions energy: -161.364
where: short stacking energy: -84.102
Base-Backbone interact. energy: -0.001
local terms energy: -87.322563
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -16.711
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -26.214
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: 6
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -223.954550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.954550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.059936 (E_RNA)
where:
Base-Base interactions energy: -149.001
where: short stacking energy: -64.081
Base-Backbone interact. energy: -0.288
local terms energy: -74.771649
where:
bonds (distance) C4'-P energy: -17.455
bonds (distance) P-C4' energy: -12.630
flat angles C4'-P-C4' energy: -20.483
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -16.198
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: 7
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -224.565443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.565443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.565443 (E_RNA)
where:
Base-Base interactions energy: -153.759
where: short stacking energy: -62.014
Base-Backbone interact. energy: 1.184
local terms energy: -71.989791
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -10.827
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -13.532
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: 5, replica: 8
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -199.580199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.580199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.689908 (E_RNA)
where:
Base-Base interactions energy: -127.283
where: short stacking energy: -62.249
Base-Backbone interact. energy: -0.525
local terms energy: -71.882184
where:
bonds (distance) C4'-P energy: -18.619
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -14.409
flat angles P-C4'-P energy: -6.457
tors. eta vs tors. theta energy: -14.463
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -197.015696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.015696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.098469 (E_RNA)
where:
Base-Base interactions energy: -123.589
where: short stacking energy: -44.797
Base-Backbone interact. energy: -0.060
local terms energy: -73.449095
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -15.295
flat angles C4'-P-C4' energy: -13.800
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -9.523
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -196.353290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.353290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.454779 (E_RNA)
where:
Base-Base interactions energy: -138.779
where: short stacking energy: -60.712
Base-Backbone interact. energy: -1.326
local terms energy: -56.349865
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -2.680
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -10.742
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: 8, replica: 4
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -164.611199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.611199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.611199 (E_RNA)
where:
Base-Base interactions energy: -104.682
where: short stacking energy: -46.587
Base-Backbone interact. energy: -0.202
local terms energy: -59.727288
where:
bonds (distance) C4'-P energy: -12.326
bonds (distance) P-C4' energy: -13.764
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -7.103
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: 1, replica: 3
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -259.063232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.091801 (E_RNA)
where:
Base-Base interactions energy: -170.348
where: short stacking energy: -88.284
Base-Backbone interact. energy: -0.033
local terms energy: -88.710538
where:
bonds (distance) C4'-P energy: -11.062
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -17.352
flat angles P-C4'-P energy: -16.240
tors. eta vs tors. theta energy: -25.425
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: 5
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -256.143952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.143952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.180610 (E_RNA)
where:
Base-Base interactions energy: -161.373
where: short stacking energy: -84.538
Base-Backbone interact. energy: -0.036
local terms energy: -94.771920
where:
bonds (distance) C4'-P energy: -11.423
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -13.580
tors. eta vs tors. theta energy: -27.977
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -235.024835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.181608 (E_RNA)
where:
Base-Base interactions energy: -149.737
where: short stacking energy: -65.822
Base-Backbone interact. energy: -0.178
local terms energy: -85.267207
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -14.599
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -21.670
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -225.733600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.733600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.775647 (E_RNA)
where:
Base-Base interactions energy: -148.566
where: short stacking energy: -69.642
Base-Backbone interact. energy: 0.259
local terms energy: -77.467874
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -8.821
tors. eta vs tors. theta energy: -16.425
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: 5, replica: 2
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -193.671341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.671341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.678493 (E_RNA)
where:
Base-Base interactions energy: -132.009
where: short stacking energy: -54.032
Base-Backbone interact. energy: -0.138
local terms energy: -61.531942
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -13.603
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -8.498
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -177.537062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.537062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.701452 (E_RNA)
where:
Base-Base interactions energy: -114.998
where: short stacking energy: -53.218
Base-Backbone interact. energy: -0.319
local terms energy: -62.384965
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -16.910
flat angles C4'-P-C4' energy: -11.852
flat angles P-C4'-P energy: -5.306
tors. eta vs tors. theta energy: -12.331
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -183.041282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.041282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.228612 (E_RNA)
where:
Base-Base interactions energy: -129.232
where: short stacking energy: -57.553
Base-Backbone interact. energy: -0.364
local terms energy: -53.632986
where:
bonds (distance) C4'-P energy: -11.468
bonds (distance) P-C4' energy: -14.851
flat angles C4'-P-C4' energy: -12.749
flat angles P-C4'-P energy: -2.769
tors. eta vs tors. theta energy: -11.796
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -189.110911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.110911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.342712 (E_RNA)
where:
Base-Base interactions energy: -126.236
where: short stacking energy: -53.656
Base-Backbone interact. energy: -0.337
local terms energy: -62.770123
where:
bonds (distance) C4'-P energy: -15.839
bonds (distance) P-C4' energy: -15.899
flat angles C4'-P-C4' energy: -12.768
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -10.796
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: 1, replica: 3
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -260.279441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.279441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.368398 (E_RNA)
where:
Base-Base interactions energy: -167.567
where: short stacking energy: -86.961
Base-Backbone interact. energy: -0.169
local terms energy: -92.633099
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -21.847
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -26.580
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: 223
Temperature: 0.964286
Total energy: -245.974986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.974986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.048312 (E_RNA)
where:
Base-Base interactions energy: -156.499
where: short stacking energy: -74.811
Base-Backbone interact. energy: -0.292
local terms energy: -89.256926
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -19.680
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: 5
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -242.308729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.308729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.453484 (E_RNA)
where:
Base-Base interactions energy: -157.938
where: short stacking energy: -76.474
Base-Backbone interact. energy: -0.349
local terms energy: -84.166481
where:
bonds (distance) C4'-P energy: -15.037
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -23.479
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -230.194460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.194460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.239988 (E_RNA)
where:
Base-Base interactions energy: -143.473
where: short stacking energy: -62.842
Base-Backbone interact. energy: -0.069
local terms energy: -86.698598
where:
bonds (distance) C4'-P energy: -20.200
bonds (distance) P-C4' energy: -13.657
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -19.324
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -216.286038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.286038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.337618 (E_RNA)
where:
Base-Base interactions energy: -143.746
where: short stacking energy: -60.636
Base-Backbone interact. energy: -0.516
local terms energy: -72.075907
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -8.550
tors. eta vs tors. theta energy: -16.475
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: 6, replica: 1
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -186.129972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.129972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.167676 (E_RNA)
where:
Base-Base interactions energy: -123.983
where: short stacking energy: -58.130
Base-Backbone interact. energy: 1.034
local terms energy: -63.219008
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -12.737
flat angles C4'-P-C4' energy: -8.887
flat angles P-C4'-P energy: -8.665
tors. eta vs tors. theta energy: -16.995
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -170.065960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.065960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.488670 (E_RNA)
where:
Base-Base interactions energy: -110.727
where: short stacking energy: -48.795
Base-Backbone interact. energy: -0.153
local terms energy: -59.608154
where:
bonds (distance) C4'-P energy: -10.119
bonds (distance) P-C4' energy: -16.027
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -1.886
tors. eta vs tors. theta energy: -14.232
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: 8, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -182.754475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.754475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.949893 (E_RNA)
where:
Base-Base interactions energy: -113.786
where: short stacking energy: -45.621
Base-Backbone interact. energy: -1.102
local terms energy: -68.061080
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -17.708
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -6.237
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -257.625621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.625621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.657225 (E_RNA)
where:
Base-Base interactions energy: -161.465
where: short stacking energy: -83.823
Base-Backbone interact. energy: -0.066
local terms energy: -96.126874
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -19.641
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -25.610
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -245.101103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.101103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.132610 (E_RNA)
where:
Base-Base interactions energy: -158.215
where: short stacking energy: -75.920
Base-Backbone interact. energy: -0.864
local terms energy: -86.053562
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -22.076
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -231.025358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.025358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.057279 (E_RNA)
where:
Base-Base interactions energy: -147.521
where: short stacking energy: -62.115
Base-Backbone interact. energy: -1.140
local terms energy: -82.396152
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -14.451
flat angles C4'-P-C4' energy: -19.487
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -18.196
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -227.219440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.219440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.369162 (E_RNA)
where:
Base-Base interactions energy: -148.345
where: short stacking energy: -69.988
Base-Backbone interact. energy: -0.450
local terms energy: -78.573911
where:
bonds (distance) C4'-P energy: -13.559
bonds (distance) P-C4' energy: -17.432
flat angles C4'-P-C4' energy: -19.072
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -17.815
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: 1
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -201.196060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.196060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.221993 (E_RNA)
where:
Base-Base interactions energy: -125.679
where: short stacking energy: -57.003
Base-Backbone interact. energy: -0.027
local terms energy: -75.516563
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -16.106
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -18.009
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: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -177.425741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.425741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.574913 (E_RNA)
where:
Base-Base interactions energy: -117.194
where: short stacking energy: -45.809
Base-Backbone interact. energy: -0.627
local terms energy: -59.754131
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -18.740
flat angles C4'-P-C4' energy: -14.156
flat angles P-C4'-P energy: -5.781
tors. eta vs tors. theta energy: -9.081
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -174.534056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.534056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.654438 (E_RNA)
where:
Base-Base interactions energy: -115.254
where: short stacking energy: -44.217
Base-Backbone interact. energy: -0.259
local terms energy: -59.141341
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -13.116
flat angles C4'-P-C4' energy: -14.876
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -9.634
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: 8, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -168.087823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.087823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.342311 (E_RNA)
where:
Base-Base interactions energy: -115.617
where: short stacking energy: -51.514
Base-Backbone interact. energy: -0.242
local terms energy: -52.484059
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -9.874
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -2.455
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: 3
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -263.502609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.561481 (E_RNA)
where:
Base-Base interactions energy: -166.646
where: short stacking energy: -91.206
Base-Backbone interact. energy: -0.001
local terms energy: -96.914449
where:
bonds (distance) C4'-P energy: -14.966
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -28.296
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -242.516579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.516579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.575523 (E_RNA)
where:
Base-Base interactions energy: -159.496
where: short stacking energy: -75.384
Base-Backbone interact. energy: -0.242
local terms energy: -82.837368
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -12.045
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -11.412
tors. eta vs tors. theta energy: -22.230
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: 6
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -229.072940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.072940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.096487 (E_RNA)
where:
Base-Base interactions energy: -147.813
where: short stacking energy: -65.673
Base-Backbone interact. energy: 0.152
local terms energy: -81.435680
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -18.648
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -18.696
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: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -235.646377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.646377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.757249 (E_RNA)
where:
Base-Base interactions energy: -158.743
where: short stacking energy: -71.822
Base-Backbone interact. energy: -0.036
local terms energy: -76.978032
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -17.806
flat angles C4'-P-C4' energy: -15.074
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -19.645
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: 1
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -191.606883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.606883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.616091 (E_RNA)
where:
Base-Base interactions energy: -120.126
where: short stacking energy: -45.757
Base-Backbone interact. energy: -0.733
local terms energy: -70.757096
where:
bonds (distance) C4'-P energy: -16.246
bonds (distance) P-C4' energy: -18.728
flat angles C4'-P-C4' energy: -12.996
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -9.783
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -194.496793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.496793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.570560 (E_RNA)
where:
Base-Base interactions energy: -119.207
where: short stacking energy: -54.173
Base-Backbone interact. energy: -0.959
local terms energy: -74.404635
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -19.995
flat angles C4'-P-C4' energy: -18.318
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -10.738
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -161.386001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.386001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.476106 (E_RNA)
where:
Base-Base interactions energy: -101.694
where: short stacking energy: -34.534
Base-Backbone interact. energy: -0.188
local terms energy: -59.594269
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -16.133
flat angles C4'-P-C4' energy: -15.191
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -0.530
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: 225
Temperature: 1.350000
Total energy: -175.493045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.493045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.628148 (E_RNA)
where:
Base-Base interactions energy: -108.333
where: short stacking energy: -47.508
Base-Backbone interact. energy: -0.287
local terms energy: -67.007662
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -17.600
flat angles C4'-P-C4' energy: -12.695
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -7.307
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: 3
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -255.184628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.184628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.224622 (E_RNA)
where:
Base-Base interactions energy: -160.183
where: short stacking energy: -75.114
Base-Backbone interact. energy: -0.001
local terms energy: -95.041162
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -25.661
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -246.135629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.135629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.145683 (E_RNA)
where:
Base-Base interactions energy: -158.071
where: short stacking energy: -76.381
Base-Backbone interact. energy: -0.197
local terms energy: -87.878056
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -18.640
flat angles C4'-P-C4' energy: -18.347
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -22.192
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: 6
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -239.029112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.029112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.029112 (E_RNA)
where:
Base-Base interactions energy: -156.457
where: short stacking energy: -76.606
Base-Backbone interact. energy: -0.602
local terms energy: -81.970427
where:
bonds (distance) C4'-P energy: -16.138
bonds (distance) P-C4' energy: -14.356
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -21.732
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: 5
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -220.565125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.565125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.593492 (E_RNA)
where:
Base-Base interactions energy: -150.056
where: short stacking energy: -70.476
Base-Backbone interact. energy: -0.305
local terms energy: -70.232123
where:
bonds (distance) C4'-P energy: -15.928
bonds (distance) P-C4' energy: -10.526
flat angles C4'-P-C4' energy: -16.041
flat angles P-C4'-P energy: -10.549
tors. eta vs tors. theta energy: -17.188
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: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -225.490387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.490387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.711521 (E_RNA)
where:
Base-Base interactions energy: -152.252
where: short stacking energy: -68.952
Base-Backbone interact. energy: -0.887
local terms energy: -72.572646
where:
bonds (distance) C4'-P energy: -9.175
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -15.917
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: 6, replica: 1
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -190.521600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.521600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.561150 (E_RNA)
where:
Base-Base interactions energy: -124.843
where: short stacking energy: -48.921
Base-Backbone interact. energy: 0.017
local terms energy: -65.735180
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -8.859
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -168.699936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.699936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.834122 (E_RNA)
where:
Base-Base interactions energy: -116.897
where: short stacking energy: -45.229
Base-Backbone interact. energy: -0.477
local terms energy: -51.459674
where:
bonds (distance) C4'-P energy: -13.725
bonds (distance) P-C4' energy: -13.503
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: -6.817
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: 8
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -166.767896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.767896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.935204 (E_RNA)
where:
Base-Base interactions energy: -107.965
where: short stacking energy: -47.829
Base-Backbone interact. energy: -0.735
local terms energy: -58.235064
where:
bonds (distance) C4'-P energy: -12.387
bonds (distance) P-C4' energy: -10.522
flat angles C4'-P-C4' energy: -10.914
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -9.577
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: 1, replica: 3
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -256.097414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.097414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.107793 (E_RNA)
where:
Base-Base interactions energy: -169.538
where: short stacking energy: -77.920
Base-Backbone interact. energy: 0.338
local terms energy: -86.908204
where:
bonds (distance) C4'-P energy: -13.600
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -13.106
tors. eta vs tors. theta energy: -23.782
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: 2, replica: 6
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -259.227034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.227034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.376142 (E_RNA)
where:
Base-Base interactions energy: -167.369
where: short stacking energy: -85.803
Base-Backbone interact. energy: -0.024
local terms energy: -91.983165
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -21.379
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -239.868314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.868314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.009612 (E_RNA)
where:
Base-Base interactions energy: -156.455
where: short stacking energy: -71.434
Base-Backbone interact. energy: -0.494
local terms energy: -83.061123
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -16.749
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -19.338
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: 227
Temperature: 1.092857
Total energy: -226.737694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.737694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.935709 (E_RNA)
where:
Base-Base interactions energy: -146.931
where: short stacking energy: -73.280
Base-Backbone interact. energy: -0.127
local terms energy: -79.877783
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -11.264
tors. eta vs tors. theta energy: -21.131
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: 5
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -221.716709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.074331 (E_RNA)
where:
Base-Base interactions energy: -145.064
where: short stacking energy: -70.417
Base-Backbone interact. energy: -0.009
local terms energy: -77.001996
where:
bonds (distance) C4'-P energy: -15.066
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -13.003
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -19.365
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: 1
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -192.556919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.556919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.647462 (E_RNA)
where:
Base-Base interactions energy: -126.872
where: short stacking energy: -59.917
Base-Backbone interact. energy: -0.035
local terms energy: -65.740429
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -14.441
flat angles C4'-P-C4' energy: -14.760
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -11.618
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -166.203821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.203821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.349839 (E_RNA)
where:
Base-Base interactions energy: -102.675
where: short stacking energy: -45.659
Base-Backbone interact. energy: 1.221
local terms energy: -64.895113
where:
bonds (distance) C4'-P energy: -11.107
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -16.267
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -11.486
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: 8, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -169.589870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.589870 (E_RNA)
where:
Base-Base interactions energy: -114.223
where: short stacking energy: -46.493
Base-Backbone interact. energy: -0.691
local terms energy: -54.675206
where:
bonds (distance) C4'-P energy: -8.998
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -10.567
flat angles P-C4'-P energy: -8.648
tors. eta vs tors. theta energy: -9.195
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: 1, replica: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -255.664097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.664097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.017569 (E_RNA)
where:
Base-Base interactions energy: -166.874
where: short stacking energy: -82.624
Base-Backbone interact. energy: -0.057
local terms energy: -89.086670
where:
bonds (distance) C4'-P energy: -12.954
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -22.455
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -249.477952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.477952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.730072 (E_RNA)
where:
Base-Base interactions energy: -170.467
where: short stacking energy: -78.698
Base-Backbone interact. energy: -1.735
local terms energy: -77.527902
where:
bonds (distance) C4'-P energy: -14.661
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -17.089
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -21.531
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: 2
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -226.021863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.021863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.024090 (E_RNA)
where:
Base-Base interactions energy: -148.294
where: short stacking energy: -75.970
Base-Backbone interact. energy: -0.081
local terms energy: -77.649386
where:
bonds (distance) C4'-P energy: -15.632
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -18.075
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -17.379
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: 4, replica: 7
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -232.671131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.671131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.847014 (E_RNA)
where:
Base-Base interactions energy: -154.697
where: short stacking energy: -65.585
Base-Backbone interact. energy: -0.936
local terms energy: -77.213756
where:
bonds (distance) C4'-P energy: -9.452
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -14.530
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -196.610878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.610878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.650262 (E_RNA)
where:
Base-Base interactions energy: -123.073
where: short stacking energy: -57.120
Base-Backbone interact. energy: 0.572
local terms energy: -74.149793
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -17.461
flat angles C4'-P-C4' energy: -14.118
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -14.024
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -194.248935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.248935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.347162 (E_RNA)
where:
Base-Base interactions energy: -126.870
where: short stacking energy: -56.400
Base-Backbone interact. energy: -0.773
local terms energy: -66.704214
where:
bonds (distance) C4'-P energy: -10.843
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -16.484
flat angles P-C4'-P energy: -7.197
tors. eta vs tors. theta energy: -13.651
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -179.459386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.809369 (E_RNA)
where:
Base-Base interactions energy: -116.238
where: short stacking energy: -57.148
Base-Backbone interact. energy: -0.675
local terms energy: -62.897215
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -14.274
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -9.299
tors. eta vs tors. theta energy: -11.587
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: 4
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -174.902402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.902402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.927211 (E_RNA)
where:
Base-Base interactions energy: -110.381
where: short stacking energy: -49.191
Base-Backbone interact. energy: -0.228
local terms energy: -64.318340
where:
bonds (distance) C4'-P energy: -11.873
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -9.043
tors. eta vs tors. theta energy: -8.468
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: 1, replica: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -247.202990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.202990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.309155 (E_RNA)
where:
Base-Base interactions energy: -170.135
where: short stacking energy: -79.248
Base-Backbone interact. energy: 0.115
local terms energy: -77.288787
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -12.826
flat angles C4'-P-C4' energy: -15.050
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -19.855
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -250.298681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.298681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.333272 (E_RNA)
where:
Base-Base interactions energy: -171.083
where: short stacking energy: -85.207
Base-Backbone interact. energy: -1.052
local terms energy: -78.197802
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -14.101
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -21.592
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: 2
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -234.288051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.288051 (E_RNA)
where:
Base-Base interactions energy: -145.195
where: short stacking energy: -71.860
Base-Backbone interact. energy: -1.379
local terms energy: -87.713794
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -19.625
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: 7
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -230.321879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.321879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.381700 (E_RNA)
where:
Base-Base interactions energy: -147.598
where: short stacking energy: -66.625
Base-Backbone interact. energy: 0.042
local terms energy: -82.825140
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -18.753
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: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -188.140933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.140933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.812283 (E_RNA)
where:
Base-Base interactions energy: -117.516
where: short stacking energy: -53.102
Base-Backbone interact. energy: -0.391
local terms energy: -70.904733
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -11.529
flat angles C4'-P-C4' energy: -17.423
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -16.567
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -196.276243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.276243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.289764 (E_RNA)
where:
Base-Base interactions energy: -128.282
where: short stacking energy: -60.718
Base-Backbone interact. energy: 0.976
local terms energy: -68.983898
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -14.052
flat angles C4'-P-C4' energy: -12.503
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -13.066
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: 8
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -172.620646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.620646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.620646 (E_RNA)
where:
Base-Base interactions energy: -108.841
where: short stacking energy: -45.977
Base-Backbone interact. energy: -1.088
local terms energy: -62.691478
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -14.962
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -5.575
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: 8, replica: 4
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -182.646323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.646323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.749763 (E_RNA)
where:
Base-Base interactions energy: -116.669
where: short stacking energy: -50.994
Base-Backbone interact. energy: -0.193
local terms energy: -65.887765
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -7.120
tors. eta vs tors. theta energy: -12.569
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: 1, replica: 6
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -234.983097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.983097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.983097 (E_RNA)
where:
Base-Base interactions energy: -152.003
where: short stacking energy: -65.024
Base-Backbone interact. energy: -0.076
local terms energy: -82.903908
where:
bonds (distance) C4'-P energy: -14.196
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -11.228
tors. eta vs tors. theta energy: -19.967
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: 3
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -244.150563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.376810 (E_RNA)
where:
Base-Base interactions energy: -158.858
where: short stacking energy: -74.273
Base-Backbone interact. energy: -0.043
local terms energy: -85.475981
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -16.422
flat angles P-C4'-P energy: -7.991
tors. eta vs tors. theta energy: -22.159
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: 7
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -218.384777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.384777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.428862 (E_RNA)
where:
Base-Base interactions energy: -143.392
where: short stacking energy: -69.432
Base-Backbone interact. energy: -0.324
local terms energy: -74.712435
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -15.309
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -12.897
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -212.314505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.314505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.369645 (E_RNA)
where:
Base-Base interactions energy: -141.029
where: short stacking energy: -58.081
Base-Backbone interact. energy: -0.327
local terms energy: -71.014002
where:
bonds (distance) C4'-P energy: -14.022
bonds (distance) P-C4' energy: -15.678
flat angles C4'-P-C4' energy: -14.898
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -14.505
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -223.598937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.598937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.680000 (E_RNA)
where:
Base-Base interactions energy: -142.749
where: short stacking energy: -70.246
Base-Backbone interact. energy: -0.136
local terms energy: -80.794702
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -15.408
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -10.556
tors. eta vs tors. theta energy: -20.213
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: 1
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -193.868710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.890415 (E_RNA)
where:
Base-Base interactions energy: -121.780
where: short stacking energy: -53.164
Base-Backbone interact. energy: -0.825
local terms energy: -71.284778
where:
bonds (distance) C4'-P energy: -13.251
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -12.816
flat angles P-C4'-P energy: -13.197
tors. eta vs tors. theta energy: -15.395
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -163.671388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.671388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.729815 (E_RNA)
where:
Base-Base interactions energy: -107.526
where: short stacking energy: -45.614
Base-Backbone interact. energy: -0.158
local terms energy: -56.045837
where:
bonds (distance) C4'-P energy: -10.082
bonds (distance) P-C4' energy: -16.565
flat angles C4'-P-C4' energy: -14.594
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -4.680
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: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -168.454819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.454819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.598724 (E_RNA)
where:
Base-Base interactions energy: -108.504
where: short stacking energy: -44.632
Base-Backbone interact. energy: -0.208
local terms energy: -59.887067
where:
bonds (distance) C4'-P energy: -12.233
bonds (distance) P-C4' energy: -14.044
flat angles C4'-P-C4' energy: -15.313
flat angles P-C4'-P energy: -8.448
tors. eta vs tors. theta energy: -9.848
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -248.937358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.937358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.999709 (E_RNA)
where:
Base-Base interactions energy: -158.123
where: short stacking energy: -80.731
Base-Backbone interact. energy: -0.001
local terms energy: -90.876190
where:
bonds (distance) C4'-P energy: -16.713
bonds (distance) P-C4' energy: -16.762
flat angles C4'-P-C4' energy: -19.442
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -23.065
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -230.626244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.626244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.705321 (E_RNA)
where:
Base-Base interactions energy: -141.124
where: short stacking energy: -69.327
Base-Backbone interact. energy: -0.163
local terms energy: -89.418193
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -19.194
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -13.988
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: 3
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -240.849133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.849133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.934858 (E_RNA)
where:
Base-Base interactions energy: -154.528
where: short stacking energy: -80.677
Base-Backbone interact. energy: -0.455
local terms energy: -85.952459
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -10.545
tors. eta vs tors. theta energy: -26.260
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -217.430053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.430053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.573078 (E_RNA)
where:
Base-Base interactions energy: -142.922
where: short stacking energy: -67.115
Base-Backbone interact. energy: -1.414
local terms energy: -73.237654
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -13.270
flat angles C4'-P-C4' energy: -12.481
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -16.642
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -220.488833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.488833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.534539 (E_RNA)
where:
Base-Base interactions energy: -138.063
where: short stacking energy: -64.854
Base-Backbone interact. energy: -0.002
local terms energy: -82.469718
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -18.165
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -177.922500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.922500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.004176 (E_RNA)
where:
Base-Base interactions energy: -109.901
where: short stacking energy: -52.268
Base-Backbone interact. energy: -0.539
local terms energy: -67.564269
where:
bonds (distance) C4'-P energy: -12.067
bonds (distance) P-C4' energy: -15.700
flat angles C4'-P-C4' energy: -15.819
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -9.478
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -168.296644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.296644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.610319 (E_RNA)
where:
Base-Base interactions energy: -107.394
where: short stacking energy: -45.431
Base-Backbone interact. energy: -0.325
local terms energy: -60.891287
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -16.702
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -3.105
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -180.038214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.123361 (E_RNA)
where:
Base-Base interactions energy: -118.882
where: short stacking energy: -51.240
Base-Backbone interact. energy: -0.175
local terms energy: -61.066578
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -9.559
flat angles P-C4'-P energy: -8.649
tors. eta vs tors. theta energy: -10.362
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: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -251.510381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.510381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.746907 (E_RNA)
where:
Base-Base interactions energy: -156.586
where: short stacking energy: -76.282
Base-Backbone interact. energy: -0.575
local terms energy: -94.585312
where:
bonds (distance) C4'-P energy: -17.471
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -25.456
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: 2, replica: 7
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -243.460687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.460687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.525195 (E_RNA)
where:
Base-Base interactions energy: -162.570
where: short stacking energy: -76.659
Base-Backbone interact. energy: -0.006
local terms energy: -80.948926
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -11.960
flat angles P-C4'-P energy: -9.490
tors. eta vs tors. theta energy: -24.978
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -231.400872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.463481 (E_RNA)
where:
Base-Base interactions energy: -152.469
where: short stacking energy: -71.456
Base-Backbone interact. energy: -0.632
local terms energy: -78.362116
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -16.242
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -17.689
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: 5
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -208.951365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.951365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.064406 (E_RNA)
where:
Base-Base interactions energy: -131.271
where: short stacking energy: -61.793
Base-Backbone interact. energy: -0.183
local terms energy: -77.610616
where:
bonds (distance) C4'-P energy: -16.307
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -219.510618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.510618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.510618 (E_RNA)
where:
Base-Base interactions energy: -140.122
where: short stacking energy: -61.595
Base-Backbone interact. energy: -0.402
local terms energy: -78.986450
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -14.995
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: 6, replica: 1
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -190.045117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.045117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.139007 (E_RNA)
where:
Base-Base interactions energy: -119.822
where: short stacking energy: -58.497
Base-Backbone interact. energy: -0.117
local terms energy: -70.199570
where:
bonds (distance) C4'-P energy: -12.019
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -12.762
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -17.007
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -183.510561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.510561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.646843 (E_RNA)
where:
Base-Base interactions energy: -124.467
where: short stacking energy: -60.500
Base-Backbone interact. energy: 1.613
local terms energy: -60.792050
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -12.534
flat angles P-C4'-P energy: -9.410
tors. eta vs tors. theta energy: -11.737
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: 8, replica: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -167.255144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.255144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.259486 (E_RNA)
where:
Base-Base interactions energy: -111.320
where: short stacking energy: -47.776
Base-Backbone interact. energy: -0.129
local terms energy: -55.810553
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -4.546
flat angles C4'-P-C4' energy: -12.218
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -9.355
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: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -260.606288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.606288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.694771 (E_RNA)
where:
Base-Base interactions energy: -166.442
where: short stacking energy: -78.486
Base-Backbone interact. energy: -0.004
local terms energy: -94.249200
where:
bonds (distance) C4'-P energy: -18.516
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -10.077
tors. eta vs tors. theta energy: -26.239
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -248.343485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.543170 (E_RNA)
where:
Base-Base interactions energy: -165.747
where: short stacking energy: -79.162
Base-Backbone interact. energy: -0.005
local terms energy: -82.790912
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -15.533
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -25.139
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -225.175670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.175670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.183282 (E_RNA)
where:
Base-Base interactions energy: -149.789
where: short stacking energy: -72.330
Base-Backbone interact. energy: -0.096
local terms energy: -75.298189
where:
bonds (distance) C4'-P energy: -17.731
bonds (distance) P-C4' energy: -13.433
flat angles C4'-P-C4' energy: -14.682
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -19.762
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -212.396555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.396555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.550496 (E_RNA)
where:
Base-Base interactions energy: -130.262
where: short stacking energy: -56.967
Base-Backbone interact. energy: -1.145
local terms energy: -81.143413
where:
bonds (distance) C4'-P energy: -17.243
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -19.261
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -15.344
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: 2
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -209.227795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.555006 (E_RNA)
where:
Base-Base interactions energy: -137.489
where: short stacking energy: -64.819
Base-Backbone interact. energy: -0.473
local terms energy: -71.592960
where:
bonds (distance) C4'-P energy: -12.403
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -9.592
tors. eta vs tors. theta energy: -16.716
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: 233
Temperature: 1.221429
Total energy: -184.205438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.205438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.205438 (E_RNA)
where:
Base-Base interactions energy: -119.195
where: short stacking energy: -47.669
Base-Backbone interact. energy: -0.355
local terms energy: -64.655355
where:
bonds (distance) C4'-P energy: -11.462
bonds (distance) P-C4' energy: -19.646
flat angles C4'-P-C4' energy: -13.592
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -8.750
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: 7, replica: 1
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -179.598262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.598262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.774369 (E_RNA)
where:
Base-Base interactions energy: -113.459
where: short stacking energy: -57.568
Base-Backbone interact. energy: -0.002
local terms energy: -66.313571
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -15.212
flat angles P-C4'-P energy: -7.208
tors. eta vs tors. theta energy: -12.681
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -148.541561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.541561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.618136 (E_RNA)
where:
Base-Base interactions energy: -99.647
where: short stacking energy: -41.197
Base-Backbone interact. energy: -0.270
local terms energy: -48.701372
where:
bonds (distance) C4'-P energy: -13.242
bonds (distance) P-C4' energy: -12.639
flat angles C4'-P-C4' energy: -11.564
flat angles P-C4'-P energy: -5.170
tors. eta vs tors. theta energy: -6.087
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: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -253.025137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.025137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.025137 (E_RNA)
where:
Base-Base interactions energy: -160.027
where: short stacking energy: -84.141
Base-Backbone interact. energy: -0.001
local terms energy: -92.997397
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -25.067
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: 7
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -246.269761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.269761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.279711 (E_RNA)
where:
Base-Base interactions energy: -160.139
where: short stacking energy: -80.339
Base-Backbone interact. energy: -0.301
local terms energy: -85.839089
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -24.868
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: 5
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -223.667221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.667221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.672901 (E_RNA)
where:
Base-Base interactions energy: -146.700
where: short stacking energy: -68.194
Base-Backbone interact. energy: -0.336
local terms energy: -76.636532
where:
bonds (distance) C4'-P energy: -10.027
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -17.811
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -215.888583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.888583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.968060 (E_RNA)
where:
Base-Base interactions energy: -142.244
where: short stacking energy: -69.672
Base-Backbone interact. energy: 0.134
local terms energy: -73.857890
where:
bonds (distance) C4'-P energy: -17.640
bonds (distance) P-C4' energy: -11.641
flat angles C4'-P-C4' energy: -14.638
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -19.585
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -213.219390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.219390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.286783 (E_RNA)
where:
Base-Base interactions energy: -142.164
where: short stacking energy: -60.013
Base-Backbone interact. energy: -0.215
local terms energy: -70.907456
where:
bonds (distance) C4'-P energy: -12.946
bonds (distance) P-C4' energy: -13.202
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -14.259
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -205.336033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.336033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.336033 (E_RNA)
where:
Base-Base interactions energy: -138.830
where: short stacking energy: -64.848
Base-Backbone interact. energy: -0.424
local terms energy: -66.082069
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -7.494
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -10.481
tors. eta vs tors. theta energy: -17.935
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: 7, replica: 4
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -157.434305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.434305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.832098 (E_RNA)
where:
Base-Base interactions energy: -103.978
where: short stacking energy: -50.350
Base-Backbone interact. energy: -0.210
local terms energy: -53.644781
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -13.954
flat angles C4'-P-C4' energy: -13.908
flat angles P-C4'-P energy: -3.920
tors. eta vs tors. theta energy: -5.334
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: 1
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -170.839196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.839196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.890727 (E_RNA)
where:
Base-Base interactions energy: -105.647
where: short stacking energy: -47.488
Base-Backbone interact. energy: -0.244
local terms energy: -64.999121
where:
bonds (distance) C4'-P energy: -9.952
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -8.692
tors. eta vs tors. theta energy: -15.057
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: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -251.364661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.380925 (E_RNA)
where:
Base-Base interactions energy: -158.618
where: short stacking energy: -85.657
Base-Backbone interact. energy: -0.469
local terms energy: -92.293727
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -13.809
tors. eta vs tors. theta energy: -23.949
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -242.951823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.951823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.952091 (E_RNA)
where:
Base-Base interactions energy: -160.208
where: short stacking energy: -84.858
Base-Backbone interact. energy: 0.935
local terms energy: -83.679656
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -15.200
flat angles C4'-P-C4' energy: -11.753
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -24.013
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: 3, replica: 5
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -231.261025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.261025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.356593 (E_RNA)
where:
Base-Base interactions energy: -151.780
where: short stacking energy: -65.254
Base-Backbone interact. energy: -0.644
local terms energy: -78.932591
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -13.451
flat angles C4'-P-C4' energy: -20.104
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -19.328
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -224.855649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.855649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.070422 (E_RNA)
where:
Base-Base interactions energy: -154.041
where: short stacking energy: -73.841
Base-Backbone interact. energy: -0.020
local terms energy: -71.009496
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -14.035
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -4.770
tors. eta vs tors. theta energy: -21.308
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: 2
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -196.231232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.231232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.268818 (E_RNA)
where:
Base-Base interactions energy: -129.994
where: short stacking energy: -54.523
Base-Backbone interact. energy: -0.086
local terms energy: -66.188608
where:
bonds (distance) C4'-P energy: -13.397
bonds (distance) P-C4' energy: -12.244
flat angles C4'-P-C4' energy: -16.480
flat angles P-C4'-P energy: -11.439
tors. eta vs tors. theta energy: -12.628
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: 6, replica: 8
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -197.177598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.177598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.342204 (E_RNA)
where:
Base-Base interactions energy: -129.306
where: short stacking energy: -63.035
Base-Backbone interact. energy: -0.151
local terms energy: -67.885390
where:
bonds (distance) C4'-P energy: -13.120
bonds (distance) P-C4' energy: -19.324
flat angles C4'-P-C4' energy: -11.203
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -12.892
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -162.307575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.307575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.349901 (E_RNA)
where:
Base-Base interactions energy: -110.218
where: short stacking energy: -47.496
Base-Backbone interact. energy: -0.030
local terms energy: -52.102190
where:
bonds (distance) C4'-P energy: -7.982
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -13.488
flat angles P-C4'-P energy: -5.462
tors. eta vs tors. theta energy: -8.852
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: 8, replica: 1
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -169.756708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.756708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.428457 (E_RNA)
where:
Base-Base interactions energy: -119.310
where: short stacking energy: -49.748
Base-Backbone interact. energy: -0.359
local terms energy: -50.759145
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -11.985
flat angles C4'-P-C4' energy: -4.769
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -9.102
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: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -253.804830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.804830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.833473 (E_RNA)
where:
Base-Base interactions energy: -160.906
where: short stacking energy: -86.395
Base-Backbone interact. energy: -0.011
local terms energy: -92.915840
where:
bonds (distance) C4'-P energy: -15.235
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -21.986
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -27.821
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: 6
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -246.248853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.248853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.338987 (E_RNA)
where:
Base-Base interactions energy: -156.093
where: short stacking energy: -83.491
Base-Backbone interact. energy: -0.002
local terms energy: -90.243769
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -16.404
flat angles C4'-P-C4' energy: -21.255
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -25.323
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: 236
Temperature: 1.028571
Total energy: -237.732698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.732698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.734282 (E_RNA)
where:
Base-Base interactions energy: -153.029
where: short stacking energy: -70.463
Base-Backbone interact. energy: -0.643
local terms energy: -84.062174
where:
bonds (distance) C4'-P energy: -10.188
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -12.773
tors. eta vs tors. theta energy: -22.766
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: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -219.053237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.053237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.108606 (E_RNA)
where:
Base-Base interactions energy: -141.133
where: short stacking energy: -63.643
Base-Backbone interact. energy: -0.070
local terms energy: -77.905823
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -15.161
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -15.987
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -176.757234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.757234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.937934 (E_RNA)
where:
Base-Base interactions energy: -114.508
where: short stacking energy: -50.795
Base-Backbone interact. energy: -0.008
local terms energy: -62.421058
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -8.226
flat angles C4'-P-C4' energy: -20.539
flat angles P-C4'-P energy: -9.246
tors. eta vs tors. theta energy: -9.565
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -197.727450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.840973 (E_RNA)
where:
Base-Base interactions energy: -126.284
where: short stacking energy: -60.110
Base-Backbone interact. energy: 0.179
local terms energy: -71.735707
where:
bonds (distance) C4'-P energy: -13.927
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -17.372
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: 4
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -176.159221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.159221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.172158 (E_RNA)
where:
Base-Base interactions energy: -106.843
where: short stacking energy: -48.720
Base-Backbone interact. energy: -0.089
local terms energy: -69.240065
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -14.865
flat angles P-C4'-P energy: -9.439
tors. eta vs tors. theta energy: -12.873
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: 1
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -156.615516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.615516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.740342 (E_RNA)
where:
Base-Base interactions energy: -104.468
where: short stacking energy: -42.168
Base-Backbone interact. energy: 0.440
local terms energy: -52.712351
where:
bonds (distance) C4'-P energy: -12.353
bonds (distance) P-C4' energy: -14.144
flat angles C4'-P-C4' energy: -12.885
flat angles P-C4'-P energy: -4.816
tors. eta vs tors. theta energy: -8.514
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: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -254.242215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.242215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.242215 (E_RNA)
where:
Base-Base interactions energy: -164.678
where: short stacking energy: -87.492
Base-Backbone interact. energy: -0.132
local terms energy: -89.432695
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -21.320
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -25.697
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: 237
Temperature: 0.964286
Total energy: -249.391332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.563286 (E_RNA)
where:
Base-Base interactions energy: -160.496
where: short stacking energy: -84.844
Base-Backbone interact. energy: -0.000
local terms energy: -89.067051
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -23.896
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -238.482421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.482421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.482421 (E_RNA)
where:
Base-Base interactions energy: -150.769
where: short stacking energy: -68.963
Base-Backbone interact. energy: 0.065
local terms energy: -87.777596
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -17.227
flat angles P-C4'-P energy: -10.484
tors. eta vs tors. theta energy: -23.468
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: 5
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -217.226894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.226894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.328028 (E_RNA)
where:
Base-Base interactions energy: -143.616
where: short stacking energy: -61.692
Base-Backbone interact. energy: -0.627
local terms energy: -73.084342
where:
bonds (distance) C4'-P energy: -12.797
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -18.388
flat angles P-C4'-P energy: -8.862
tors. eta vs tors. theta energy: -15.774
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: 8
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -217.880939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.880939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.949162 (E_RNA)
where:
Base-Base interactions energy: -136.605
where: short stacking energy: -57.640
Base-Backbone interact. energy: -0.423
local terms energy: -80.920910
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -13.205
flat angles C4'-P-C4' energy: -17.902
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -16.070
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: 6, replica: 2
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -199.282938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.315720 (E_RNA)
where:
Base-Base interactions energy: -129.429
where: short stacking energy: -59.573
Base-Backbone interact. energy: -0.499
local terms energy: -69.388348
where:
bonds (distance) C4'-P energy: -12.305
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -16.340
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -13.837
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: 4
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -182.720156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.720156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.734599 (E_RNA)
where:
Base-Base interactions energy: -121.248
where: short stacking energy: -45.065
Base-Backbone interact. energy: -0.407
local terms energy: -61.079071
where:
bonds (distance) C4'-P energy: -15.890
bonds (distance) P-C4' energy: -14.741
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -5.686
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: 8, replica: 1
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -183.202016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.202016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.269897 (E_RNA)
where:
Base-Base interactions energy: -126.858
where: short stacking energy: -55.390
Base-Backbone interact. energy: -0.026
local terms energy: -56.385356
where:
bonds (distance) C4'-P energy: -10.847
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -12.269
flat angles P-C4'-P energy: -3.902
tors. eta vs tors. theta energy: -7.842
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -256.870462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.870462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.012484 (E_RNA)
where:
Base-Base interactions energy: -163.213
where: short stacking energy: -85.134
Base-Backbone interact. energy: -0.000
local terms energy: -93.799524
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -17.293
flat angles P-C4'-P energy: -13.879
tors. eta vs tors. theta energy: -26.179
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -248.756528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.756528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.765539 (E_RNA)
where:
Base-Base interactions energy: -160.323
where: short stacking energy: -83.953
Base-Backbone interact. energy: -0.501
local terms energy: -87.941768
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -25.170
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -230.041997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.041997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.071169 (E_RNA)
where:
Base-Base interactions energy: -148.526
where: short stacking energy: -73.756
Base-Backbone interact. energy: -0.906
local terms energy: -80.639542
where:
bonds (distance) C4'-P energy: -12.441
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -19.325
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -218.985078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.985078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.049105 (E_RNA)
where:
Base-Base interactions energy: -148.250
where: short stacking energy: -67.427
Base-Backbone interact. energy: -0.297
local terms energy: -70.502095
where:
bonds (distance) C4'-P energy: -8.049
bonds (distance) P-C4' energy: -15.135
flat angles C4'-P-C4' energy: -16.946
flat angles P-C4'-P energy: -13.646
tors. eta vs tors. theta energy: -16.725
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -213.733975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.868972 (E_RNA)
where:
Base-Base interactions energy: -139.561
where: short stacking energy: -62.679
Base-Backbone interact. energy: -0.182
local terms energy: -74.125965
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -12.262
flat angles C4'-P-C4' energy: -16.521
flat angles P-C4'-P energy: -14.016
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -176.425205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.425205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.625145 (E_RNA)
where:
Base-Base interactions energy: -115.732
where: short stacking energy: -49.865
Base-Backbone interact. energy: -0.110
local terms energy: -60.782695
where:
bonds (distance) C4'-P energy: -12.927
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -12.055
flat angles P-C4'-P energy: -7.187
tors. eta vs tors. theta energy: -13.549
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -184.460394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.460394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.466935 (E_RNA)
where:
Base-Base interactions energy: -120.546
where: short stacking energy: -52.221
Base-Backbone interact. energy: 1.143
local terms energy: -65.063691
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -14.384
flat angles C4'-P-C4' energy: -17.198
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -8.115
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -166.520197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.520197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.829385 (E_RNA)
where:
Base-Base interactions energy: -106.309
where: short stacking energy: -40.986
Base-Backbone interact. energy: -0.318
local terms energy: -60.202741
where:
bonds (distance) C4'-P energy: -15.347
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -16.434
flat angles P-C4'-P energy: -10.170
tors. eta vs tors. theta energy: -0.080
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -247.279124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.279124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.408254 (E_RNA)
where:
Base-Base interactions energy: -160.071
where: short stacking energy: -82.800
Base-Backbone interact. energy: -0.004
local terms energy: -87.333847
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -9.448
tors. eta vs tors. theta energy: -23.745
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -248.419476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.419476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.423691 (E_RNA)
where:
Base-Base interactions energy: -159.894
where: short stacking energy: -76.641
Base-Backbone interact. energy: -0.008
local terms energy: -88.522278
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -18.049
flat angles P-C4'-P energy: -11.750
tors. eta vs tors. theta energy: -20.925
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: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -233.963895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.963895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.985223 (E_RNA)
where:
Base-Base interactions energy: -151.366
where: short stacking energy: -79.485
Base-Backbone interact. energy: 3.463
local terms energy: -86.081644
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: -24.033
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: 4, replica: 5
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -225.500396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.500396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.545532 (E_RNA)
where:
Base-Base interactions energy: -148.585
where: short stacking energy: -71.273
Base-Backbone interact. energy: -0.132
local terms energy: -76.828718
where:
bonds (distance) C4'-P energy: -17.939
bonds (distance) P-C4' energy: -12.166
flat angles C4'-P-C4' energy: -15.150
flat angles P-C4'-P energy: -10.632
tors. eta vs tors. theta energy: -20.941
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: 8
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -212.375606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.375606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.552845 (E_RNA)
where:
Base-Base interactions energy: -129.281
where: short stacking energy: -57.239
Base-Backbone interact. energy: -0.236
local terms energy: -83.035840
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -17.560
flat angles C4'-P-C4' energy: -14.737
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -19.935
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: 1
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -169.002095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.002095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.113183 (E_RNA)
where:
Base-Base interactions energy: -105.127
where: short stacking energy: -49.896
Base-Backbone interact. energy: -0.094
local terms energy: -63.891381
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -17.669
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -8.249
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: 239
Temperature: 1.285714
Total energy: -173.063190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.063190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.162753 (E_RNA)
where:
Base-Base interactions energy: -104.216
where: short stacking energy: -46.174
Base-Backbone interact. energy: -0.082
local terms energy: -68.865165
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -15.345
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -7.524
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: 8, replica: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -161.689235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.689235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.819237 (E_RNA)
where:
Base-Base interactions energy: -115.365
where: short stacking energy: -46.842
Base-Backbone interact. energy: -0.551
local terms energy: -45.903812
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -13.447
flat angles C4'-P-C4' energy: -5.629
flat angles P-C4'-P energy: -7.036
tors. eta vs tors. theta energy: -4.139
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: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -257.232271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.283142 (E_RNA)
where:
Base-Base interactions energy: -163.948
where: short stacking energy: -89.068
Base-Backbone interact. energy: -0.011
local terms energy: -93.324593
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -20.839
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -25.529
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -248.584970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.648860 (E_RNA)
where:
Base-Base interactions energy: -159.504
where: short stacking energy: -81.858
Base-Backbone interact. energy: -0.003
local terms energy: -89.141672
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -19.295
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -25.817
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -233.838740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.838740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.895813 (E_RNA)
where:
Base-Base interactions energy: -152.004
where: short stacking energy: -73.197
Base-Backbone interact. energy: -0.309
local terms energy: -81.582217
where:
bonds (distance) C4'-P energy: -16.005
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -17.220
flat angles P-C4'-P energy: -14.097
tors. eta vs tors. theta energy: -16.675
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -226.974506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.974506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.026438 (E_RNA)
where:
Base-Base interactions energy: -142.393
where: short stacking energy: -63.551
Base-Backbone interact. energy: -0.255
local terms energy: -84.378885
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -13.831
tors. eta vs tors. theta energy: -19.234
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -211.797552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.797552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.969333 (E_RNA)
where:
Base-Base interactions energy: -135.585
where: short stacking energy: -64.071
Base-Backbone interact. energy: -0.135
local terms energy: -76.249425
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -13.919
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -21.165
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -163.853660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.853660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.879289 (E_RNA)
where:
Base-Base interactions energy: -102.575
where: short stacking energy: -42.506
Base-Backbone interact. energy: -0.111
local terms energy: -61.193430
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -13.709
flat angles P-C4'-P energy: -4.198
tors. eta vs tors. theta energy: -8.615
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: 7, replica: 4
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -160.745576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.219057 (E_RNA)
where:
Base-Base interactions energy: -111.957
where: short stacking energy: -49.398
Base-Backbone interact. energy: -0.300
local terms energy: -48.962351
where:
bonds (distance) C4'-P energy: -4.807
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -14.728
flat angles P-C4'-P energy: -6.452
tors. eta vs tors. theta energy: -7.969
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: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -160.512257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.512257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.637520 (E_RNA)
where:
Base-Base interactions energy: -108.409
where: short stacking energy: -47.437
Base-Backbone interact. energy: -0.439
local terms energy: -51.788786
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -11.674
flat angles C4'-P-C4' energy: -12.437
flat angles P-C4'-P energy: -9.213
tors. eta vs tors. theta energy: -5.084
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: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -254.707527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.707527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.865641 (E_RNA)
where:
Base-Base interactions energy: -159.919
where: short stacking energy: -81.575
Base-Backbone interact. energy: -0.186
local terms energy: -94.760864
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -22.413
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -248.279884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.476791 (E_RNA)
where:
Base-Base interactions energy: -164.619
where: short stacking energy: -82.232
Base-Backbone interact. energy: -0.003
local terms energy: -83.854239
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -24.410
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -210.393272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.393272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.396659 (E_RNA)
where:
Base-Base interactions energy: -130.415
where: short stacking energy: -65.851
Base-Backbone interact. energy: -0.159
local terms energy: -79.822796
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -17.307
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -17.652
Dist. restrs. and SS energy: 0.003 (S_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: 241
Temperature: 1.092857
Total energy: -209.539679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.565767 (E_RNA)
where:
Base-Base interactions energy: -141.904
where: short stacking energy: -57.694
Base-Backbone interact. energy: -0.127
local terms energy: -67.534937
where:
bonds (distance) C4'-P energy: -11.568
bonds (distance) P-C4' energy: -15.843
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -10.077
tors. eta vs tors. theta energy: -15.095
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: 8
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -189.469824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.469824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.716321 (E_RNA)
where:
Base-Base interactions energy: -124.422
where: short stacking energy: -56.015
Base-Backbone interact. energy: 1.078
local terms energy: -66.371741
where:
bonds (distance) C4'-P energy: -15.048
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -4.497
tors. eta vs tors. theta energy: -13.308
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: 1
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -166.586108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.586108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.741231 (E_RNA)
where:
Base-Base interactions energy: -108.788
where: short stacking energy: -48.001
Base-Backbone interact. energy: -0.152
local terms energy: -57.800772
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -10.349
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: -1.943
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -174.423433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.423433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.678766 (E_RNA)
where:
Base-Base interactions energy: -103.647
where: short stacking energy: -45.455
Base-Backbone interact. energy: -0.284
local terms energy: -70.747663
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -6.651
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -167.896054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.896054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.150878 (E_RNA)
where:
Base-Base interactions energy: -111.480
where: short stacking energy: -52.580
Base-Backbone interact. energy: -0.142
local terms energy: -56.528134
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -7.872
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -11.268
tors. eta vs tors. theta energy: -6.248
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -264.141733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.141733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.182326 (E_RNA)
where:
Base-Base interactions energy: -170.775
where: short stacking energy: -87.365
Base-Backbone interact. energy: -0.157
local terms energy: -93.250220
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -16.753
flat angles P-C4'-P energy: -10.785
tors. eta vs tors. theta energy: -28.793
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: 242
Temperature: 0.964286
Total energy: -244.408307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.408307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.457005 (E_RNA)
where:
Base-Base interactions energy: -161.664
where: short stacking energy: -80.086
Base-Backbone interact. energy: 1.095
local terms energy: -83.887892
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -23.147
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -203.295552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.295552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.346070 (E_RNA)
where:
Base-Base interactions energy: -138.759
where: short stacking energy: -52.704
Base-Backbone interact. energy: -1.114
local terms energy: -63.472969
where:
bonds (distance) C4'-P energy: -10.383
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -9.660
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -12.828
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -204.653258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.653258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.663439 (E_RNA)
where:
Base-Base interactions energy: -129.634
where: short stacking energy: -55.319
Base-Backbone interact. energy: -0.070
local terms energy: -74.959094
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -14.429
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -13.848
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -204.681682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.681682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.799945 (E_RNA)
where:
Base-Base interactions energy: -127.555
where: short stacking energy: -55.856
Base-Backbone interact. energy: -0.064
local terms energy: -77.180757
where:
bonds (distance) C4'-P energy: -17.375
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -18.269
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: 1
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -160.757823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.800888 (E_RNA)
where:
Base-Base interactions energy: -102.303
where: short stacking energy: -44.539
Base-Backbone interact. energy: -0.671
local terms energy: -57.826282
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -10.984
flat angles C4'-P-C4' energy: -12.114
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -7.531
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: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -179.333925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.333925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.352440 (E_RNA)
where:
Base-Base interactions energy: -122.793
where: short stacking energy: -54.637
Base-Backbone interact. energy: 0.129
local terms energy: -56.688907
where:
bonds (distance) C4'-P energy: -14.316
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -4.377
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: 8, replica: 4
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -156.495858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.514080 (E_RNA)
where:
Base-Base interactions energy: -104.547
where: short stacking energy: -45.580
Base-Backbone interact. energy: -0.388
local terms energy: -51.578821
where:
bonds (distance) C4'-P energy: -10.730
bonds (distance) P-C4' energy: -12.099
flat angles C4'-P-C4' energy: -7.528
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -8.187
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -267.919385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.919385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.969243 (E_RNA)
where:
Base-Base interactions energy: -172.572
where: short stacking energy: -86.574
Base-Backbone interact. energy: -0.011
local terms energy: -95.386234
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -11.956
tors. eta vs tors. theta energy: -24.999
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: 3
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -230.807218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.807218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.867034 (E_RNA)
where:
Base-Base interactions energy: -143.335
where: short stacking energy: -59.058
Base-Backbone interact. energy: -0.078
local terms energy: -87.453973
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -20.326
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -16.029
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: 3, replica: 5
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -212.690191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.690191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.705652 (E_RNA)
where:
Base-Base interactions energy: -141.354
where: short stacking energy: -63.575
Base-Backbone interact. energy: -0.185
local terms energy: -71.166106
where:
bonds (distance) C4'-P energy: -12.302
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -14.084
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -15.976
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -220.032675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.032675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.205772 (E_RNA)
where:
Base-Base interactions energy: -139.214
where: short stacking energy: -67.740
Base-Backbone interact. energy: -0.079
local terms energy: -80.912714
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -19.105
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -192.896668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.896668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.189745 (E_RNA)
where:
Base-Base interactions energy: -126.356
where: short stacking energy: -54.626
Base-Backbone interact. energy: -0.185
local terms energy: -66.648061
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -11.768
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -6.384
tors. eta vs tors. theta energy: -17.424
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -173.560682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.560682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.576241 (E_RNA)
where:
Base-Base interactions energy: -112.920
where: short stacking energy: -52.024
Base-Backbone interact. energy: -0.167
local terms energy: -60.489421
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -17.322
flat angles C4'-P-C4' energy: -11.802
flat angles P-C4'-P energy: -4.535
tors. eta vs tors. theta energy: -10.401
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: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -151.478411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.626368 (E_RNA)
where:
Base-Base interactions energy: -96.761
where: short stacking energy: -38.706
Base-Backbone interact. energy: -0.663
local terms energy: -54.202835
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -18.768
flat angles C4'-P-C4' energy: -12.714
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: 2.603
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -159.247062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.247062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.247062 (E_RNA)
where:
Base-Base interactions energy: -105.609
where: short stacking energy: -38.159
Base-Backbone interact. energy: 3.069
local terms energy: -56.706909
where:
bonds (distance) C4'-P energy: -15.210
bonds (distance) P-C4' energy: -15.587
flat angles C4'-P-C4' energy: -12.248
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -0.264
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: 1, replica: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -257.401091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.401091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.459582 (E_RNA)
where:
Base-Base interactions energy: -168.927
where: short stacking energy: -78.551
Base-Backbone interact. energy: 0.689
local terms energy: -89.221624
where:
bonds (distance) C4'-P energy: -18.829
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -8.226
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -231.012736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.012736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.012736 (E_RNA)
where:
Base-Base interactions energy: -153.208
where: short stacking energy: -71.731
Base-Backbone interact. energy: 2.304
local terms energy: -80.108743
where:
bonds (distance) C4'-P energy: -17.615
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -20.890
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -13.328
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: 3, replica: 7
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -243.668467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.668467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.682020 (E_RNA)
where:
Base-Base interactions energy: -159.877
where: short stacking energy: -78.744
Base-Backbone interact. energy: -0.123
local terms energy: -83.682489
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -18.202
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -22.314
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: 4, replica: 5
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -214.284223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.284223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.386424 (E_RNA)
where:
Base-Base interactions energy: -141.040
where: short stacking energy: -66.912
Base-Backbone interact. energy: -0.161
local terms energy: -73.185130
where:
bonds (distance) C4'-P energy: -13.467
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -19.157
flat angles P-C4'-P energy: -7.076
tors. eta vs tors. theta energy: -17.548
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -191.159970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.159970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.306341 (E_RNA)
where:
Base-Base interactions energy: -121.318
where: short stacking energy: -62.258
Base-Backbone interact. energy: -0.154
local terms energy: -69.833699
where:
bonds (distance) C4'-P energy: -11.899
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -14.310
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -11.317
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: 244
Temperature: 1.221429
Total energy: -213.251508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.251508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.373048 (E_RNA)
where:
Base-Base interactions energy: -147.369
where: short stacking energy: -69.336
Base-Backbone interact. energy: -0.028
local terms energy: -65.976048
where:
bonds (distance) C4'-P energy: -12.288
bonds (distance) P-C4' energy: -14.574
flat angles C4'-P-C4' energy: -15.522
flat angles P-C4'-P energy: -4.726
tors. eta vs tors. theta energy: -18.866
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -164.795986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.795986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.059757 (E_RNA)
where:
Base-Base interactions energy: -110.145
where: short stacking energy: -54.449
Base-Backbone interact. energy: -0.775
local terms energy: -54.140094
where:
bonds (distance) C4'-P energy: -10.504
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -11.021
flat angles P-C4'-P energy: -8.480
tors. eta vs tors. theta energy: -6.638
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -151.839356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.839356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.872455 (E_RNA)
where:
Base-Base interactions energy: -104.237
where: short stacking energy: -39.026
Base-Backbone interact. energy: -0.565
local terms energy: -47.070274
where:
bonds (distance) C4'-P energy: -12.078
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -5.082
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -1.428
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: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -242.117219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.117219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.198449 (E_RNA)
where:
Base-Base interactions energy: -167.535
where: short stacking energy: -72.343
Base-Backbone interact. energy: -0.247
local terms energy: -74.416743
where:
bonds (distance) C4'-P energy: -12.213
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -9.867
tors. eta vs tors. theta energy: -19.963
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: 245
Temperature: 0.964286
Total energy: -242.403400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.403400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.517730 (E_RNA)
where:
Base-Base interactions energy: -151.606
where: short stacking energy: -72.095
Base-Backbone interact. energy: 1.567
local terms energy: -92.478180
where:
bonds (distance) C4'-P energy: -18.378
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -20.391
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -21.817
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -232.132843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.132843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.262910 (E_RNA)
where:
Base-Base interactions energy: -147.993
where: short stacking energy: -69.556
Base-Backbone interact. energy: -0.771
local terms energy: -83.499336
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -19.024
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -210.526877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.526877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.537565 (E_RNA)
where:
Base-Base interactions energy: -130.226
where: short stacking energy: -60.033
Base-Backbone interact. energy: -0.061
local terms energy: -80.250338
where:
bonds (distance) C4'-P energy: -11.929
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -15.388
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: 5, replica: 2
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -187.739343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.739343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.786488 (E_RNA)
where:
Base-Base interactions energy: -118.653
where: short stacking energy: -43.923
Base-Backbone interact. energy: -0.158
local terms energy: -68.975297
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -19.671
flat angles P-C4'-P energy: -9.855
tors. eta vs tors. theta energy: -5.719
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: 245
Temperature: 1.221429
Total energy: -188.761168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.761168 (E_RNA)
where:
Base-Base interactions energy: -132.507
where: short stacking energy: -51.848
Base-Backbone interact. energy: -1.019
local terms energy: -55.234955
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -15.088
flat angles P-C4'-P energy: 1.537
tors. eta vs tors. theta energy: -10.776
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: 7, replica: 4
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -172.704334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.704334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.922185 (E_RNA)
where:
Base-Base interactions energy: -118.961
where: short stacking energy: -52.189
Base-Backbone interact. energy: 0.011
local terms energy: -53.971873
where:
bonds (distance) C4'-P energy: -5.929
bonds (distance) P-C4' energy: -16.201
flat angles C4'-P-C4' energy: -14.232
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: -12.691
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -167.421383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.421383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.435318 (E_RNA)
where:
Base-Base interactions energy: -105.889
where: short stacking energy: -43.566
Base-Backbone interact. energy: 0.496
local terms energy: -62.042116
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -6.988
tors. eta vs tors. theta energy: -3.478
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: 1, replica: 6
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -251.437349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.437349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.457122 (E_RNA)
where:
Base-Base interactions energy: -163.449
where: short stacking energy: -73.124
Base-Backbone interact. energy: -0.711
local terms energy: -87.297118
where:
bonds (distance) C4'-P energy: -17.414
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -11.532
tors. eta vs tors. theta energy: -21.210
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: 7
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -255.845917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.845917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.860232 (E_RNA)
where:
Base-Base interactions energy: -162.416
where: short stacking energy: -87.796
Base-Backbone interact. energy: -0.006
local terms energy: -93.437628
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -26.331
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -220.671570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.884599 (E_RNA)
where:
Base-Base interactions energy: -139.444
where: short stacking energy: -67.979
Base-Backbone interact. energy: -0.018
local terms energy: -81.422926
where:
bonds (distance) C4'-P energy: -17.829
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -17.754
flat angles P-C4'-P energy: -7.998
tors. eta vs tors. theta energy: -20.372
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: 246
Temperature: 1.092857
Total energy: -216.022900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.022900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.135416 (E_RNA)
where:
Base-Base interactions energy: -145.548
where: short stacking energy: -66.201
Base-Backbone interact. energy: -0.686
local terms energy: -69.901389
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -11.739
flat angles C4'-P-C4' energy: -14.307
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: -18.083
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -187.438450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.438450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.470257 (E_RNA)
where:
Base-Base interactions energy: -120.223
where: short stacking energy: -49.856
Base-Backbone interact. energy: -0.148
local terms energy: -67.098850
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -15.578
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -8.677
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -178.740750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.740750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.801858 (E_RNA)
where:
Base-Base interactions energy: -113.708
where: short stacking energy: -52.309
Base-Backbone interact. energy: 1.706
local terms energy: -66.799197
where:
bonds (distance) C4'-P energy: -10.954
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -9.660
tors. eta vs tors. theta energy: -13.339
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: 4
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -164.015917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.015917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.078786 (E_RNA)
where:
Base-Base interactions energy: -103.081
where: short stacking energy: -44.776
Base-Backbone interact. energy: -0.689
local terms energy: -60.308884
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -15.304
flat angles C4'-P-C4' energy: -11.175
flat angles P-C4'-P energy: -5.023
tors. eta vs tors. theta energy: -10.480
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: 8, replica: 1
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -142.732750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.732750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.829232 (E_RNA)
where:
Base-Base interactions energy: -88.678
where: short stacking energy: -37.774
Base-Backbone interact. energy: -0.294
local terms energy: -53.856612
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -16.495
flat angles C4'-P-C4' energy: -13.305
flat angles P-C4'-P energy: -6.874
tors. eta vs tors. theta energy: -2.430
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: 1, replica: 6
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -248.878868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.878868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.932976 (E_RNA)
where:
Base-Base interactions energy: -163.353
where: short stacking energy: -77.958
Base-Backbone interact. energy: -0.157
local terms energy: -85.423793
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -21.885
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: 5
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -238.273209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.273209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.523214 (E_RNA)
where:
Base-Base interactions energy: -151.417
where: short stacking energy: -70.097
Base-Backbone interact. energy: -0.173
local terms energy: -86.932606
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -18.703
flat angles C4'-P-C4' energy: -17.430
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -22.154
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -246.831131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.831131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.840519 (E_RNA)
where:
Base-Base interactions energy: -167.888
where: short stacking energy: -75.992
Base-Backbone interact. energy: -0.041
local terms energy: -78.911479
where:
bonds (distance) C4'-P energy: -12.399
bonds (distance) P-C4' energy: -14.490
flat angles C4'-P-C4' energy: -16.699
flat angles P-C4'-P energy: -13.395
tors. eta vs tors. theta energy: -21.929
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -221.630020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.630020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.686478 (E_RNA)
where:
Base-Base interactions energy: -155.915
where: short stacking energy: -69.375
Base-Backbone interact. energy: -0.342
local terms energy: -65.429562
where:
bonds (distance) C4'-P energy: -10.240
bonds (distance) P-C4' energy: -9.934
flat angles C4'-P-C4' energy: -15.216
flat angles P-C4'-P energy: -12.614
tors. eta vs tors. theta energy: -17.426
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -203.576214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.576214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.576214 (E_RNA)
where:
Base-Base interactions energy: -128.025
where: short stacking energy: -64.494
Base-Backbone interact. energy: -0.211
local terms energy: -75.340024
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -15.760
flat angles C4'-P-C4' energy: -17.763
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -12.415
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: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -192.289141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.289141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.384842 (E_RNA)
where:
Base-Base interactions energy: -127.111
where: short stacking energy: -55.722
Base-Backbone interact. energy: -0.067
local terms energy: -65.206627
where:
bonds (distance) C4'-P energy: -13.836
bonds (distance) P-C4' energy: -14.322
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -11.236
tors. eta vs tors. theta energy: -6.205
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -181.694685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.694685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.797359 (E_RNA)
where:
Base-Base interactions energy: -115.161
where: short stacking energy: -51.683
Base-Backbone interact. energy: -0.144
local terms energy: -66.492775
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -12.422
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -10.156
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: 1
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -157.298370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.298370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.869618 (E_RNA)
where:
Base-Base interactions energy: -82.371
where: short stacking energy: -37.148
Base-Backbone interact. energy: -1.445
local terms energy: -74.054037
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -18.812
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -11.012
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -242.056679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.056679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.102864 (E_RNA)
where:
Base-Base interactions energy: -157.629
where: short stacking energy: -74.470
Base-Backbone interact. energy: -0.075
local terms energy: -84.398573
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -18.919
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -244.603760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.603760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.840144 (E_RNA)
where:
Base-Base interactions energy: -154.000
where: short stacking energy: -78.463
Base-Backbone interact. energy: -0.015
local terms energy: -90.825077
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -17.890
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -22.032
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: 7
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -237.457391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.457391 (E_RNA)
where:
Base-Base interactions energy: -151.883
where: short stacking energy: -77.436
Base-Backbone interact. energy: -0.005
local terms energy: -85.569194
where:
bonds (distance) C4'-P energy: -15.603
bonds (distance) P-C4' energy: -17.374
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -10.097
tors. eta vs tors. theta energy: -24.092
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: 3
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -232.992112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.992112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.012251 (E_RNA)
where:
Base-Base interactions energy: -155.237
where: short stacking energy: -68.762
Base-Backbone interact. energy: -0.283
local terms energy: -77.492232
where:
bonds (distance) C4'-P energy: -11.970
bonds (distance) P-C4' energy: -20.882
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -15.716
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: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -208.061476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.061476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.353239 (E_RNA)
where:
Base-Base interactions energy: -130.552
where: short stacking energy: -66.910
Base-Backbone interact. energy: -0.093
local terms energy: -77.708079
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -12.943
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -13.301
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -214.548353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.548353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.560085 (E_RNA)
where:
Base-Base interactions energy: -142.729
where: short stacking energy: -69.888
Base-Backbone interact. energy: -0.154
local terms energy: -71.676973
where:
bonds (distance) C4'-P energy: -11.774
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -17.340
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: 7, replica: 1
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -190.399949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.399949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.411649 (E_RNA)
where:
Base-Base interactions energy: -122.093
where: short stacking energy: -58.916
Base-Backbone interact. energy: -0.105
local terms energy: -68.213302
where:
bonds (distance) C4'-P energy: -10.700
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -12.802
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -17.977
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: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -173.098763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.381796 (E_RNA)
where:
Base-Base interactions energy: -113.328
where: short stacking energy: -51.879
Base-Backbone interact. energy: -0.096
local terms energy: -59.957072
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -12.166
flat angles C4'-P-C4' energy: -16.917
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: -9.894
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -243.652740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.652740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.664485 (E_RNA)
where:
Base-Base interactions energy: -162.933
where: short stacking energy: -75.942
Base-Backbone interact. energy: -0.001
local terms energy: -80.730670
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -10.775
flat angles C4'-P-C4' energy: -18.938
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -18.753
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: 249
Temperature: 0.964286
Total energy: -249.245716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.245716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.381154 (E_RNA)
where:
Base-Base interactions energy: -163.074
where: short stacking energy: -78.781
Base-Backbone interact. energy: -0.188
local terms energy: -86.119118
where:
bonds (distance) C4'-P energy: -11.762
bonds (distance) P-C4' energy: -14.754
flat angles C4'-P-C4' energy: -20.377
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -25.225
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -236.051591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.051591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.134869 (E_RNA)
where:
Base-Base interactions energy: -148.717
where: short stacking energy: -74.296
Base-Backbone interact. energy: -0.083
local terms energy: -87.335444
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -15.546
flat angles C4'-P-C4' energy: -18.036
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -22.009
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: 3
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -219.020704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.020704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.385042 (E_RNA)
where:
Base-Base interactions energy: -146.733
where: short stacking energy: -63.339
Base-Backbone interact. energy: -0.015
local terms energy: -72.636385
where:
bonds (distance) C4'-P energy: -15.851
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -11.690
tors. eta vs tors. theta energy: -13.213
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -183.367139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.367139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.693529 (E_RNA)
where:
Base-Base interactions energy: -116.668
where: short stacking energy: -49.975
Base-Backbone interact. energy: -2.570
local terms energy: -64.455055
where:
bonds (distance) C4'-P energy: -18.192
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -11.598
flat angles P-C4'-P energy: -10.840
tors. eta vs tors. theta energy: -7.167
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -180.105280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.105280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.130713 (E_RNA)
where:
Base-Base interactions energy: -116.954
where: short stacking energy: -50.204
Base-Backbone interact. energy: -0.890
local terms energy: -62.286697
where:
bonds (distance) C4'-P energy: -10.450
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -13.890
flat angles P-C4'-P energy: -7.232
tors. eta vs tors. theta energy: -13.313
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: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -181.709398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.709398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.771375 (E_RNA)
where:
Base-Base interactions energy: -122.041
where: short stacking energy: -54.545
Base-Backbone interact. energy: -0.214
local terms energy: -59.516318
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -12.555
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -13.092
tors. eta vs tors. theta energy: -6.412
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: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -165.910476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.910476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.933419 (E_RNA)
where:
Base-Base interactions energy: -117.442
where: short stacking energy: -43.417
Base-Backbone interact. energy: -0.205
local terms energy: -48.286595
where:
bonds (distance) C4'-P energy: -11.583
bonds (distance) P-C4' energy: -13.221
flat angles C4'-P-C4' energy: -1.265
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -11.004
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: 1, replica: 6
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -250.935038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.935038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.031442 (E_RNA)
where:
Base-Base interactions energy: -160.732
where: short stacking energy: -78.464
Base-Backbone interact. energy: -0.331
local terms energy: -89.967837
where:
bonds (distance) C4'-P energy: -20.296
bonds (distance) P-C4' energy: -15.681
flat angles C4'-P-C4' energy: -18.324
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -21.564
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -230.708863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.746309 (E_RNA)
where:
Base-Base interactions energy: -147.995
where: short stacking energy: -65.222
Base-Backbone interact. energy: -0.058
local terms energy: -82.692722
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -21.220
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -15.857
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -217.856706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.856706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.017713 (E_RNA)
where:
Base-Base interactions energy: -142.633
where: short stacking energy: -63.881
Base-Backbone interact. energy: -0.020
local terms energy: -75.364699
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -16.278
flat angles P-C4'-P energy: -8.735
tors. eta vs tors. theta energy: -14.843
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: 7
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -231.466421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.466421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.491888 (E_RNA)
where:
Base-Base interactions energy: -150.941
where: short stacking energy: -67.009
Base-Backbone interact. energy: -0.724
local terms energy: -79.826876
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -19.019
flat angles P-C4'-P energy: -6.719
tors. eta vs tors. theta energy: -18.457
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -194.849384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.849384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.853753 (E_RNA)
where:
Base-Base interactions energy: -129.101
where: short stacking energy: -64.444
Base-Backbone interact. energy: -0.055
local terms energy: -65.698187
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -18.130
flat angles P-C4'-P energy: -3.595
tors. eta vs tors. theta energy: -13.486
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: 6, replica: 8
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -186.221089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.221089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.602302 (E_RNA)
where:
Base-Base interactions energy: -125.593
where: short stacking energy: -61.708
Base-Backbone interact. energy: 0.862
local terms energy: -61.871646
where:
bonds (distance) C4'-P energy: -4.686
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -12.526
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -19.315
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: 4
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -176.799730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.799730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.837759 (E_RNA)
where:
Base-Base interactions energy: -125.809
where: short stacking energy: -53.698
Base-Backbone interact. energy: 0.323
local terms energy: -51.352152
where:
bonds (distance) C4'-P energy: -9.637
bonds (distance) P-C4' energy: -10.686
flat angles C4'-P-C4' energy: -8.787
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -7.992
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: 8, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -147.046138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.046138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.456653 (E_RNA)
where:
Base-Base interactions energy: -88.196
where: short stacking energy: -41.364
Base-Backbone interact. energy: -0.959
local terms energy: -58.301761
where:
bonds (distance) C4'-P energy: -12.829
bonds (distance) P-C4' energy: -10.498
flat angles C4'-P-C4' energy: -18.942
flat angles P-C4'-P energy: -6.912
tors. eta vs tors. theta energy: -9.120
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: 1, replica: 6
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -241.584402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.597569 (E_RNA)
where:
Base-Base interactions energy: -153.464
where: short stacking energy: -71.790
Base-Backbone interact. energy: -0.625
local terms energy: -87.508553
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -18.898
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -20.540
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: 3
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -243.179861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.179861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.203996 (E_RNA)
where:
Base-Base interactions energy: -150.317
where: short stacking energy: -76.368
Base-Backbone interact. energy: -0.005
local terms energy: -92.881465
where:
bonds (distance) C4'-P energy: -19.710
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -19.086
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -22.458
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: 3, replica: 5
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -225.673674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.673674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.960462 (E_RNA)
where:
Base-Base interactions energy: -145.232
where: short stacking energy: -66.723
Base-Backbone interact. energy: -0.056
local terms energy: -80.672077
where:
bonds (distance) C4'-P energy: -13.513
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -19.654
flat angles P-C4'-P energy: -9.111
tors. eta vs tors. theta energy: -17.496
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: 7
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -219.913117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.051471 (E_RNA)
where:
Base-Base interactions energy: -143.773
where: short stacking energy: -62.909
Base-Backbone interact. energy: -0.172
local terms energy: -76.106309
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -17.928
flat angles P-C4'-P energy: -10.633
tors. eta vs tors. theta energy: -16.882
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -195.417219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.417219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.447662 (E_RNA)
where:
Base-Base interactions energy: -123.431
where: short stacking energy: -62.782
Base-Backbone interact. energy: -0.183
local terms energy: -71.833863
where:
bonds (distance) C4'-P energy: -17.082
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -5.260
tors. eta vs tors. theta energy: -16.777
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: 6, replica: 4
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -194.367214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.367214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.448233 (E_RNA)
where:
Base-Base interactions energy: -120.729
where: short stacking energy: -46.793
Base-Backbone interact. energy: -0.666
local terms energy: -73.052729
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -9.524
tors. eta vs tors. theta energy: -10.294
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: 8
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -173.796229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.796229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.803457 (E_RNA)
where:
Base-Base interactions energy: -113.146
where: short stacking energy: -47.233
Base-Backbone interact. energy: -0.071
local terms energy: -60.585831
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -13.194
flat angles C4'-P-C4' energy: -13.099
flat angles P-C4'-P energy: -8.788
tors. eta vs tors. theta energy: -6.948
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -160.410001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.410001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.780312 (E_RNA)
where:
Base-Base interactions energy: -114.443
where: short stacking energy: -42.955
Base-Backbone interact. energy: 0.053
local terms energy: -46.389950
where:
bonds (distance) C4'-P energy: -9.270
bonds (distance) P-C4' energy: -8.320
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -6.680
tors. eta vs tors. theta energy: -7.840
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -247.561594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.573101 (E_RNA)
where:
Base-Base interactions energy: -161.099
where: short stacking energy: -83.693
Base-Backbone interact. energy: -0.002
local terms energy: -86.472672
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -17.870
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -21.001
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: 252
Temperature: 0.964286
Total energy: -237.454553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.454553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.624807 (E_RNA)
where:
Base-Base interactions energy: -151.250
where: short stacking energy: -68.481
Base-Backbone interact. energy: -0.037
local terms energy: -86.337967
where:
bonds (distance) C4'-P energy: -16.295
bonds (distance) P-C4' energy: -18.723
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -20.203
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: 7
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -217.724947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.724947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.835197 (E_RNA)
where:
Base-Base interactions energy: -145.098
where: short stacking energy: -60.046
Base-Backbone interact. energy: -1.278
local terms energy: -71.458965
where:
bonds (distance) C4'-P energy: -13.191
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -13.552
flat angles P-C4'-P energy: -10.754
tors. eta vs tors. theta energy: -17.358
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: 4, replica: 5
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -228.224163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.292033 (E_RNA)
where:
Base-Base interactions energy: -155.904
where: short stacking energy: -74.028
Base-Backbone interact. energy: -0.020
local terms energy: -72.368573
where:
bonds (distance) C4'-P energy: -15.931
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -3.757
tors. eta vs tors. theta energy: -19.843
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -185.510769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.510769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.528904 (E_RNA)
where:
Base-Base interactions energy: -120.178
where: short stacking energy: -51.711
Base-Backbone interact. energy: -1.156
local terms energy: -64.193974
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -9.938
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -10.139
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -179.653514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.653514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.714498 (E_RNA)
where:
Base-Base interactions energy: -113.248
where: short stacking energy: -49.544
Base-Backbone interact. energy: -0.111
local terms energy: -66.355527
where:
bonds (distance) C4'-P energy: -9.820
bonds (distance) P-C4' energy: -20.973
flat angles C4'-P-C4' energy: -14.608
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -11.815
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: 8
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -183.486646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.643638 (E_RNA)
where:
Base-Base interactions energy: -115.827
where: short stacking energy: -53.284
Base-Backbone interact. energy: -0.784
local terms energy: -67.033006
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -15.695
flat angles C4'-P-C4' energy: -18.379
flat angles P-C4'-P energy: -7.347
tors. eta vs tors. theta energy: -10.781
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -141.409678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.409678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.859168 (E_RNA)
where:
Base-Base interactions energy: -81.534
where: short stacking energy: -33.030
Base-Backbone interact. energy: 0.670
local terms energy: -63.994942
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -13.724
flat angles C4'-P-C4' energy: -12.438
flat angles P-C4'-P energy: -10.171
tors. eta vs tors. theta energy: -11.271
Dist. restrs. and SS energy: 3.449 (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: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -257.116245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.116245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.149264 (E_RNA)
where:
Base-Base interactions energy: -169.303
where: short stacking energy: -83.906
Base-Backbone interact. energy: -0.154
local terms energy: -87.692187
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -18.492
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -25.440
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -245.615711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.667643 (E_RNA)
where:
Base-Base interactions energy: -161.530
where: short stacking energy: -77.610
Base-Backbone interact. energy: -0.679
local terms energy: -83.459227
where:
bonds (distance) C4'-P energy: -13.328
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -11.626
tors. eta vs tors. theta energy: -21.857
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: 7
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -219.532509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.532509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.639860 (E_RNA)
where:
Base-Base interactions energy: -146.988
where: short stacking energy: -66.422
Base-Backbone interact. energy: -0.301
local terms energy: -72.350399
where:
bonds (distance) C4'-P energy: -10.466
bonds (distance) P-C4' energy: -14.460
flat angles C4'-P-C4' energy: -18.551
flat angles P-C4'-P energy: -11.904
tors. eta vs tors. theta energy: -16.969
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -220.281906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.281906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.442186 (E_RNA)
where:
Base-Base interactions energy: -132.770
where: short stacking energy: -59.517
Base-Backbone interact. energy: -0.182
local terms energy: -87.490758
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -20.598
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -18.254
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: 4
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -182.869751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.869751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.056795 (E_RNA)
where:
Base-Base interactions energy: -120.964
where: short stacking energy: -49.101
Base-Backbone interact. energy: -0.157
local terms energy: -61.935988
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -11.105
flat angles C4'-P-C4' energy: -17.149
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -7.001
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: 8
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -189.846040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.948771 (E_RNA)
where:
Base-Base interactions energy: -130.100
where: short stacking energy: -57.362
Base-Backbone interact. energy: -0.012
local terms energy: -59.837323
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -7.413
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: -13.485
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -187.443280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.443280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.658441 (E_RNA)
where:
Base-Base interactions energy: -126.204
where: short stacking energy: -61.800
Base-Backbone interact. energy: -0.531
local terms energy: -60.923639
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -9.707
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -7.586
tors. eta vs tors. theta energy: -13.963
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -126.648437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.867292 (E_RNA)
where:
Base-Base interactions energy: -74.196
where: short stacking energy: -38.074
Base-Backbone interact. energy: 0.498
local terms energy: -58.169408
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -13.220
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -0.395
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -248.342039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.342039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.542181 (E_RNA)
where:
Base-Base interactions energy: -167.757
where: short stacking energy: -82.039
Base-Backbone interact. energy: 0.481
local terms energy: -81.266076
where:
bonds (distance) C4'-P energy: -11.679
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -18.663
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -24.037
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: 6
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -255.293936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.293936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.308090 (E_RNA)
where:
Base-Base interactions energy: -163.540
where: short stacking energy: -86.818
Base-Backbone interact. energy: -0.122
local terms energy: -91.646080
where:
bonds (distance) C4'-P energy: -17.562
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -8.770
tors. eta vs tors. theta energy: -25.937
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -225.772900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.772900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.775987 (E_RNA)
where:
Base-Base interactions energy: -152.627
where: short stacking energy: -73.163
Base-Backbone interact. energy: -0.165
local terms energy: -72.983100
where:
bonds (distance) C4'-P energy: -9.959
bonds (distance) P-C4' energy: -17.817
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -19.922
Dist. restrs. and SS energy: 0.003 (S_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: 254
Temperature: 1.092857
Total energy: -214.176298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.176298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.226574 (E_RNA)
where:
Base-Base interactions energy: -137.085
where: short stacking energy: -59.742
Base-Backbone interact. energy: -0.091
local terms energy: -77.049637
where:
bonds (distance) C4'-P energy: -17.359
bonds (distance) P-C4' energy: -13.940
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -19.254
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: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -196.734601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.734601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.763071 (E_RNA)
where:
Base-Base interactions energy: -131.427
where: short stacking energy: -53.469
Base-Backbone interact. energy: -0.755
local terms energy: -64.580644
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -16.876
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -3.141
tors. eta vs tors. theta energy: -10.294
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: 6, replica: 4
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -181.397840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.397840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.489769 (E_RNA)
where:
Base-Base interactions energy: -116.208
where: short stacking energy: -49.844
Base-Backbone interact. energy: 1.025
local terms energy: -66.306941
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -14.522
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -7.057
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -181.954803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.954803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.199972 (E_RNA)
where:
Base-Base interactions energy: -121.479
where: short stacking energy: -59.445
Base-Backbone interact. energy: 0.300
local terms energy: -61.020421
where:
bonds (distance) C4'-P energy: -11.746
bonds (distance) P-C4' energy: -12.006
flat angles C4'-P-C4' energy: -14.910
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -9.723
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -134.361179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.361179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.483069 (E_RNA)
where:
Base-Base interactions energy: -78.575
where: short stacking energy: -32.595
Base-Backbone interact. energy: 1.657
local terms energy: -60.565193
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -15.509
flat angles P-C4'-P energy: -8.416
tors. eta vs tors. theta energy: -4.535
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -259.146894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.146894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.209598 (E_RNA)
where:
Base-Base interactions energy: -172.287
where: short stacking energy: -85.612
Base-Backbone interact. energy: -0.218
local terms energy: -86.704779
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -16.834
flat angles C4'-P-C4' energy: -19.613
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -24.274
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: 5
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -227.980598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.020344 (E_RNA)
where:
Base-Base interactions energy: -147.960
where: short stacking energy: -66.404
Base-Backbone interact. energy: -0.098
local terms energy: -79.961877
where:
bonds (distance) C4'-P energy: -11.185
bonds (distance) P-C4' energy: -18.518
flat angles C4'-P-C4' energy: -18.172
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -16.357
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -254.513221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.513221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.603153 (E_RNA)
where:
Base-Base interactions energy: -167.548
where: short stacking energy: -84.032
Base-Backbone interact. energy: -0.346
local terms energy: -86.709595
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -14.322
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -26.431
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -220.093763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.093763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.233173 (E_RNA)
where:
Base-Base interactions energy: -137.945
where: short stacking energy: -71.587
Base-Backbone interact. energy: -0.443
local terms energy: -81.844792
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -18.503
flat angles P-C4'-P energy: -10.750
tors. eta vs tors. theta energy: -18.407
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -201.759162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.759162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.808393 (E_RNA)
where:
Base-Base interactions energy: -120.264
where: short stacking energy: -58.570
Base-Backbone interact. energy: -0.741
local terms energy: -80.804313
where:
bonds (distance) C4'-P energy: -19.593
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -17.062
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -16.095
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -188.967516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.967516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.976462 (E_RNA)
where:
Base-Base interactions energy: -116.620
where: short stacking energy: -52.689
Base-Backbone interact. energy: -0.336
local terms energy: -72.020345
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -13.448
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -7.377
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -186.744606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.744606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.794660 (E_RNA)
where:
Base-Base interactions energy: -121.490
where: short stacking energy: -61.457
Base-Backbone interact. energy: -0.710
local terms energy: -64.594376
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -10.592
flat angles C4'-P-C4' energy: -14.628
flat angles P-C4'-P energy: -8.254
tors. eta vs tors. theta energy: -15.553
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -127.558069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.558069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.484657 (E_RNA)
where:
Base-Base interactions energy: -76.728
where: short stacking energy: -47.030
Base-Backbone interact. energy: -0.193
local terms energy: -62.563704
where:
bonds (distance) C4'-P energy: -9.175
bonds (distance) P-C4' energy: -12.028
flat angles C4'-P-C4' energy: -17.900
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -10.863
Dist. restrs. and SS energy: 11.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -249.323837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.323837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.616204 (E_RNA)
where:
Base-Base interactions energy: -168.921
where: short stacking energy: -81.579
Base-Backbone interact. energy: -0.169
local terms energy: -80.525896
where:
bonds (distance) C4'-P energy: -13.486
bonds (distance) P-C4' energy: -15.186
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -23.584
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: 5
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -233.132425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.132425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.149786 (E_RNA)
where:
Base-Base interactions energy: -153.452
where: short stacking energy: -75.330
Base-Backbone interact. energy: -0.375
local terms energy: -79.322670
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -11.753
flat angles C4'-P-C4' energy: -16.477
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: -21.439
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -245.342200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.342200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.716117 (E_RNA)
where:
Base-Base interactions energy: -157.684
where: short stacking energy: -78.522
Base-Backbone interact. energy: -0.347
local terms energy: -87.685308
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -15.746
flat angles C4'-P-C4' energy: -16.229
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -23.507
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: 7
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -211.079401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.079401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.142657 (E_RNA)
where:
Base-Base interactions energy: -134.611
where: short stacking energy: -63.528
Base-Backbone interact. energy: -0.110
local terms energy: -76.421790
where:
bonds (distance) C4'-P energy: -14.003
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -15.822
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -178.253462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.253462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.293035 (E_RNA)
where:
Base-Base interactions energy: -121.427
where: short stacking energy: -49.714
Base-Backbone interact. energy: 0.210
local terms energy: -57.075620
where:
bonds (distance) C4'-P energy: -11.825
bonds (distance) P-C4' energy: -10.618
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -9.256
tors. eta vs tors. theta energy: -8.741
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -207.055816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.055816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.157205 (E_RNA)
where:
Base-Base interactions energy: -127.735
where: short stacking energy: -59.057
Base-Backbone interact. energy: -0.667
local terms energy: -78.755417
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -20.549
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -12.996
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -176.078750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.078750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.339469 (E_RNA)
where:
Base-Base interactions energy: -116.230
where: short stacking energy: -55.865
Base-Backbone interact. energy: -0.261
local terms energy: -59.847902
where:
bonds (distance) C4'-P energy: -10.789
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -15.901
flat angles P-C4'-P energy: -6.313
tors. eta vs tors. theta energy: -12.267
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -134.111837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.111837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.868953 (E_RNA)
where:
Base-Base interactions energy: -83.024
where: short stacking energy: -42.432
Base-Backbone interact. energy: -0.104
local terms energy: -54.740674
where:
bonds (distance) C4'-P energy: -13.870
bonds (distance) P-C4' energy: -16.302
flat angles C4'-P-C4' energy: -14.487
flat angles P-C4'-P energy: -5.696
tors. eta vs tors. theta energy: -4.385
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -247.879230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.879230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.927236 (E_RNA)
where:
Base-Base interactions energy: -159.780
where: short stacking energy: -80.609
Base-Backbone interact. energy: -0.010
local terms energy: -88.136929
where:
bonds (distance) C4'-P energy: -12.828
bonds (distance) P-C4' energy: -19.159
flat angles C4'-P-C4' energy: -19.684
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -23.990
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -219.413617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.413617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.512411 (E_RNA)
where:
Base-Base interactions energy: -139.495
where: short stacking energy: -54.341
Base-Backbone interact. energy: -0.036
local terms energy: -79.981299
where:
bonds (distance) C4'-P energy: -15.876
bonds (distance) P-C4' energy: -13.524
flat angles C4'-P-C4' energy: -19.076
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -17.691
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -229.620686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.764866 (E_RNA)
where:
Base-Base interactions energy: -150.922
where: short stacking energy: -70.446
Base-Backbone interact. energy: -0.082
local terms energy: -78.761170
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -16.431
flat angles C4'-P-C4' energy: -10.549
flat angles P-C4'-P energy: -11.655
tors. eta vs tors. theta energy: -23.073
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: 7
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -221.391908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.391908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.519388 (E_RNA)
where:
Base-Base interactions energy: -138.439
where: short stacking energy: -58.660
Base-Backbone interact. energy: 0.377
local terms energy: -83.457138
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -14.523
tors. eta vs tors. theta energy: -18.805
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -197.172543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.517809 (E_RNA)
where:
Base-Base interactions energy: -116.375
where: short stacking energy: -55.628
Base-Backbone interact. energy: -0.115
local terms energy: -81.028480
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -14.935
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -14.996
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -166.957529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.957529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.002892 (E_RNA)
where:
Base-Base interactions energy: -106.578
where: short stacking energy: -36.016
Base-Backbone interact. energy: -0.301
local terms energy: -60.124607
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -5.869
tors. eta vs tors. theta energy: -1.294
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: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -185.837047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.253956 (E_RNA)
where:
Base-Base interactions energy: -130.742
where: short stacking energy: -56.435
Base-Backbone interact. energy: 0.021
local terms energy: -55.533605
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -11.679
flat angles C4'-P-C4' energy: -7.573
flat angles P-C4'-P energy: -7.832
tors. eta vs tors. theta energy: -11.281
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -157.107828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.107828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.860734 (E_RNA)
where:
Base-Base interactions energy: -105.791
where: short stacking energy: -47.449
Base-Backbone interact. energy: 2.157
local terms energy: -54.227252
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -9.797
flat angles P-C4'-P energy: -3.736
tors. eta vs tors. theta energy: -8.515
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -253.250282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.250282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.315944 (E_RNA)
where:
Base-Base interactions energy: -166.191
where: short stacking energy: -85.612
Base-Backbone interact. energy: -0.752
local terms energy: -86.372880
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -22.830
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -233.097489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.097489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.119840 (E_RNA)
where:
Base-Base interactions energy: -147.003
where: short stacking energy: -51.977
Base-Backbone interact. energy: -0.114
local terms energy: -86.002774
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -18.240
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -15.520
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -221.532279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.532279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.532362 (E_RNA)
where:
Base-Base interactions energy: -149.037
where: short stacking energy: -68.786
Base-Backbone interact. energy: -0.057
local terms energy: -72.438558
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -14.599
flat angles C4'-P-C4' energy: -16.852
flat angles P-C4'-P energy: -9.491
tors. eta vs tors. theta energy: -16.124
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: 5
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -220.108403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.108403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.206519 (E_RNA)
where:
Base-Base interactions energy: -140.742
where: short stacking energy: -66.285
Base-Backbone interact. energy: -0.228
local terms energy: -79.237133
where:
bonds (distance) C4'-P energy: -13.882
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -17.141
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -16.916
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -194.224412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.224412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.404596 (E_RNA)
where:
Base-Base interactions energy: -121.291
where: short stacking energy: -57.187
Base-Backbone interact. energy: -0.036
local terms energy: -73.077707
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -13.523
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -11.856
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: 4
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -164.869254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.869254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.088410 (E_RNA)
where:
Base-Base interactions energy: -106.236
where: short stacking energy: -41.227
Base-Backbone interact. energy: -0.065
local terms energy: -58.788212
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -1.159
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -170.704713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.704713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.742718 (E_RNA)
where:
Base-Base interactions energy: -114.687
where: short stacking energy: -44.757
Base-Backbone interact. energy: 2.387
local terms energy: -58.443670
where:
bonds (distance) C4'-P energy: -9.475
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -17.644
flat angles P-C4'-P energy: -7.615
tors. eta vs tors. theta energy: -5.501
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: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -148.844939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.844939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.979971 (E_RNA)
where:
Base-Base interactions energy: -90.282
where: short stacking energy: -36.009
Base-Backbone interact. energy: 1.489
local terms energy: -62.187707
where:
bonds (distance) C4'-P energy: -15.132
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -10.341
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -8.273
Dist. restrs. and SS energy: 2.135 (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: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -250.005093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.005093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.194211 (E_RNA)
where:
Base-Base interactions energy: -165.337
where: short stacking energy: -80.432
Base-Backbone interact. energy: -0.002
local terms energy: -84.855780
where:
bonds (distance) C4'-P energy: -12.521
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -17.565
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -24.813
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: 7
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -219.221731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.221731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.258724 (E_RNA)
where:
Base-Base interactions energy: -137.146
where: short stacking energy: -60.788
Base-Backbone interact. energy: -0.147
local terms energy: -81.965623
where:
bonds (distance) C4'-P energy: -14.882
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -19.688
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -17.197
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -221.543618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.543618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.552470 (E_RNA)
where:
Base-Base interactions energy: -151.007
where: short stacking energy: -56.953
Base-Backbone interact. energy: -1.913
local terms energy: -68.631994
where:
bonds (distance) C4'-P energy: -6.779
bonds (distance) P-C4' energy: -12.173
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -17.364
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -194.916748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.916748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.985762 (E_RNA)
where:
Base-Base interactions energy: -126.986
where: short stacking energy: -62.014
Base-Backbone interact. energy: -0.212
local terms energy: -67.788445
where:
bonds (distance) C4'-P energy: -18.402
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -14.244
flat angles P-C4'-P energy: -8.771
tors. eta vs tors. theta energy: -8.161
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: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -195.713107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.713107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.409649 (E_RNA)
where:
Base-Base interactions energy: -122.868
where: short stacking energy: -55.359
Base-Backbone interact. energy: -0.112
local terms energy: -73.429591
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -15.525
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -13.637
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -170.282957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.282957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.282957 (E_RNA)
where:
Base-Base interactions energy: -110.047
where: short stacking energy: -42.591
Base-Backbone interact. energy: -0.274
local terms energy: -59.961314
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -14.782
flat angles C4'-P-C4' energy: -11.004
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -7.135
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: 7, replica: 4
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -167.883411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.049915 (E_RNA)
where:
Base-Base interactions energy: -106.694
where: short stacking energy: -44.888
Base-Backbone interact. energy: -0.141
local terms energy: -61.215397
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -10.870
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -8.627
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -170.803031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.803031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.902537 (E_RNA)
where:
Base-Base interactions energy: -115.515
where: short stacking energy: -49.279
Base-Backbone interact. energy: -0.126
local terms energy: -55.260774
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -13.076
flat angles C4'-P-C4' energy: -11.482
flat angles P-C4'-P energy: -5.819
tors. eta vs tors. theta energy: -8.424
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: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -256.040885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.040885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.067789 (E_RNA)
where:
Base-Base interactions energy: -163.337
where: short stacking energy: -77.599
Base-Backbone interact. energy: -0.007
local terms energy: -92.723787
where:
bonds (distance) C4'-P energy: -18.456
bonds (distance) P-C4' energy: -17.071
flat angles C4'-P-C4' energy: -18.806
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -25.048
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -226.898022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.898022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.927926 (E_RNA)
where:
Base-Base interactions energy: -144.865
where: short stacking energy: -70.930
Base-Backbone interact. energy: -0.496
local terms energy: -81.567307
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -16.408
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -18.441
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: 260
Temperature: 1.028571
Total energy: -204.530018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.530018 (E_RNA)
where:
Base-Base interactions energy: -128.532
where: short stacking energy: -53.253
Base-Backbone interact. energy: -0.029
local terms energy: -75.968888
where:
bonds (distance) C4'-P energy: -16.192
bonds (distance) P-C4' energy: -19.926
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -14.638
tors. eta vs tors. theta energy: -10.518
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: 6
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -207.576470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.576470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.744596 (E_RNA)
where:
Base-Base interactions energy: -132.864
where: short stacking energy: -57.638
Base-Backbone interact. energy: -0.022
local terms energy: -74.858281
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -14.614
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -14.058
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -200.955144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.955144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.122858 (E_RNA)
where:
Base-Base interactions energy: -132.865
where: short stacking energy: -60.247
Base-Backbone interact. energy: -0.033
local terms energy: -68.224500
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -14.194
flat angles P-C4'-P energy: -7.730
tors. eta vs tors. theta energy: -13.888
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: 260
Temperature: 1.221429
Total energy: -174.338819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.482672 (E_RNA)
where:
Base-Base interactions energy: -116.213
where: short stacking energy: -53.625
Base-Backbone interact. energy: 0.505
local terms energy: -58.774100
where:
bonds (distance) C4'-P energy: -13.323
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -11.074
flat angles P-C4'-P energy: -3.360
tors. eta vs tors. theta energy: -10.387
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: 260
Temperature: 1.285714
Total energy: -170.473068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.473068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.613587 (E_RNA)
where:
Base-Base interactions energy: -118.388
where: short stacking energy: -47.675
Base-Backbone interact. energy: -0.030
local terms energy: -52.195724
where:
bonds (distance) C4'-P energy: -8.538
bonds (distance) P-C4' energy: -14.747
flat angles C4'-P-C4' energy: -14.558
flat angles P-C4'-P energy: -5.990
tors. eta vs tors. theta energy: -8.362
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: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -152.933484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.933484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.096627 (E_RNA)
where:
Base-Base interactions energy: -105.566
where: short stacking energy: -50.317
Base-Backbone interact. energy: 2.211
local terms energy: -49.741890
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -7.409
flat angles C4'-P-C4' energy: -12.491
flat angles P-C4'-P energy: -7.666
tors. eta vs tors. theta energy: -5.896
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: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -255.974460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.974460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.974460 (E_RNA)
where:
Base-Base interactions energy: -165.837
where: short stacking energy: -81.978
Base-Backbone interact. energy: -0.399
local terms energy: -89.738663
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -23.020
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: 1
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -214.053039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.053039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.117263 (E_RNA)
where:
Base-Base interactions energy: -133.128
where: short stacking energy: -67.710
Base-Backbone interact. energy: -0.001
local terms energy: -80.988563
where:
bonds (distance) C4'-P energy: -17.214
bonds (distance) P-C4' energy: -17.884
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -14.330
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -225.002893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.002893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.023392 (E_RNA)
where:
Base-Base interactions energy: -138.938
where: short stacking energy: -69.755
Base-Backbone interact. energy: -0.729
local terms energy: -85.356354
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -15.056
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -21.599
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -211.766241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.881084 (E_RNA)
where:
Base-Base interactions energy: -134.036
where: short stacking energy: -55.927
Base-Backbone interact. energy: -0.043
local terms energy: -77.802582
where:
bonds (distance) C4'-P energy: -13.177
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -15.680
flat angles P-C4'-P energy: -10.900
tors. eta vs tors. theta energy: -17.008
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: 5
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -206.528261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.561006 (E_RNA)
where:
Base-Base interactions energy: -140.927
where: short stacking energy: -61.221
Base-Backbone interact. energy: -0.113
local terms energy: -65.520656
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -12.631
flat angles P-C4'-P energy: -4.349
tors. eta vs tors. theta energy: -18.178
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -188.501733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.501733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.526065 (E_RNA)
where:
Base-Base interactions energy: -122.085
where: short stacking energy: -49.626
Base-Backbone interact. energy: -0.090
local terms energy: -66.350994
where:
bonds (distance) C4'-P energy: -10.612
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -12.589
tors. eta vs tors. theta energy: -10.792
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: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -188.504863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.926252 (E_RNA)
where:
Base-Base interactions energy: -122.133
where: short stacking energy: -50.786
Base-Backbone interact. energy: -0.093
local terms energy: -66.699875
where:
bonds (distance) C4'-P energy: -13.162
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -14.107
flat angles P-C4'-P energy: -8.285
tors. eta vs tors. theta energy: -16.038
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -149.398060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.398060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.125972 (E_RNA)
where:
Base-Base interactions energy: -96.033
where: short stacking energy: -43.680
Base-Backbone interact. energy: -0.082
local terms energy: -58.010763
where:
bonds (distance) C4'-P energy: -13.894
bonds (distance) P-C4' energy: -12.992
flat angles C4'-P-C4' energy: -13.118
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -7.702
Dist. restrs. and SS energy: 4.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -250.000907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.000907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.070701 (E_RNA)
where:
Base-Base interactions energy: -162.111
where: short stacking energy: -83.004
Base-Backbone interact. energy: -0.004
local terms energy: -87.955369
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -12.441
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -23.741
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: 1
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -213.037726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.046855 (E_RNA)
where:
Base-Base interactions energy: -135.273
where: short stacking energy: -68.802
Base-Backbone interact. energy: -0.501
local terms energy: -77.272620
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -11.462
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -13.716
tors. eta vs tors. theta energy: -15.131
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -231.096139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.096139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.152156 (E_RNA)
where:
Base-Base interactions energy: -152.162
where: short stacking energy: -74.515
Base-Backbone interact. energy: -0.617
local terms energy: -78.372831
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -12.929
flat angles C4'-P-C4' energy: -20.350
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -19.267
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -209.766792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.766792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.766792 (E_RNA)
where:
Base-Base interactions energy: -140.341
where: short stacking energy: -54.368
Base-Backbone interact. energy: -0.663
local terms energy: -68.763221
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -18.678
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -10.886
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: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -195.747662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.747662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.909583 (E_RNA)
where:
Base-Base interactions energy: -126.167
where: short stacking energy: -62.540
Base-Backbone interact. energy: -0.110
local terms energy: -69.632584
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -16.358
flat angles P-C4'-P energy: -10.075
tors. eta vs tors. theta energy: -10.437
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: 262
Temperature: 1.221429
Total energy: -207.641952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.641952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.845021 (E_RNA)
where:
Base-Base interactions energy: -133.719
where: short stacking energy: -54.475
Base-Backbone interact. energy: -0.142
local terms energy: -73.984248
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -12.934
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -13.194
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: 4
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -177.250596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.250596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.504728 (E_RNA)
where:
Base-Base interactions energy: -111.182
where: short stacking energy: -45.159
Base-Backbone interact. energy: -0.353
local terms energy: -65.970077
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -16.856
flat angles C4'-P-C4' energy: -15.173
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -3.905
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -173.737374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.790650 (E_RNA)
where:
Base-Base interactions energy: -108.314
where: short stacking energy: -46.481
Base-Backbone interact. energy: -0.083
local terms energy: -65.393791
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -13.152
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -14.038
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: 1, replica: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -248.419502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.419502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.419502 (E_RNA)
where:
Base-Base interactions energy: -170.983
where: short stacking energy: -89.522
Base-Backbone interact. energy: -0.207
local terms energy: -77.229802
where:
bonds (distance) C4'-P energy: -15.984
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -8.687
tors. eta vs tors. theta energy: -20.670
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: 7
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -239.085547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.179692 (E_RNA)
where:
Base-Base interactions energy: -154.137
where: short stacking energy: -67.279
Base-Backbone interact. energy: -0.601
local terms energy: -84.441925
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -15.818
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -19.424
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: 1
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -210.759910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.759910 (E_RNA)
where:
Base-Base interactions energy: -132.582
where: short stacking energy: -60.089
Base-Backbone interact. energy: -0.519
local terms energy: -77.659097
where:
bonds (distance) C4'-P energy: -18.549
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -16.279
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -12.275
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: 2
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -195.950814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.950814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.994319 (E_RNA)
where:
Base-Base interactions energy: -130.770
where: short stacking energy: -51.203
Base-Backbone interact. energy: -0.620
local terms energy: -64.604484
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -13.322
flat angles C4'-P-C4' energy: -16.227
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -6.019
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: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -212.140884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.140884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.223357 (E_RNA)
where:
Base-Base interactions energy: -138.658
where: short stacking energy: -64.824
Base-Backbone interact. energy: -0.824
local terms energy: -72.741775
where:
bonds (distance) C4'-P energy: -13.418
bonds (distance) P-C4' energy: -16.283
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -9.776
tors. eta vs tors. theta energy: -16.499
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -201.438158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.438158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.470376 (E_RNA)
where:
Base-Base interactions energy: -129.547
where: short stacking energy: -61.733
Base-Backbone interact. energy: -0.082
local terms energy: -71.841675
where:
bonds (distance) C4'-P energy: -12.614
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -9.948
tors. eta vs tors. theta energy: -16.091
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -158.652604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.652604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.754453 (E_RNA)
where:
Base-Base interactions energy: -94.080
where: short stacking energy: -40.260
Base-Backbone interact. energy: -0.308
local terms energy: -64.366477
where:
bonds (distance) C4'-P energy: -16.374
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -19.326
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -1.442
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -193.853679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.853679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.853679 (E_RNA)
where:
Base-Base interactions energy: -128.705
where: short stacking energy: -57.751
Base-Backbone interact. energy: -0.423
local terms energy: -64.724874
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -18.518
flat angles P-C4'-P energy: -7.424
tors. eta vs tors. theta energy: -6.592
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: 1, replica: 3
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -250.604247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.659654 (E_RNA)
where:
Base-Base interactions energy: -163.685
where: short stacking energy: -84.624
Base-Backbone interact. energy: -0.572
local terms energy: -86.403571
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -18.429
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: 7
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -228.458760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.461523 (E_RNA)
where:
Base-Base interactions energy: -148.486
where: short stacking energy: -63.514
Base-Backbone interact. energy: -0.255
local terms energy: -79.720939
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -19.370
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -13.793
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -209.757982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.757982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.803068 (E_RNA)
where:
Base-Base interactions energy: -134.719
where: short stacking energy: -63.494
Base-Backbone interact. energy: -0.488
local terms energy: -74.595898
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -19.175
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -14.962
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -211.088264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.088264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.088264 (E_RNA)
where:
Base-Base interactions energy: -134.103
where: short stacking energy: -63.988
Base-Backbone interact. energy: -0.643
local terms energy: -76.342145
where:
bonds (distance) C4'-P energy: -18.460
bonds (distance) P-C4' energy: -18.032
flat angles C4'-P-C4' energy: -17.073
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -12.013
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: 5, replica: 5
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -199.821442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.098392 (E_RNA)
where:
Base-Base interactions energy: -131.291
where: short stacking energy: -64.376
Base-Backbone interact. energy: -0.115
local terms energy: -68.692247
where:
bonds (distance) C4'-P energy: -12.148
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -10.307
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: 6
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -212.873213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.873213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.873213 (E_RNA)
where:
Base-Base interactions energy: -133.173
where: short stacking energy: -63.142
Base-Backbone interact. energy: -0.088
local terms energy: -79.612252
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -19.377
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: 7, replica: 8
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -185.373695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.373695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.542080 (E_RNA)
where:
Base-Base interactions energy: -116.263
where: short stacking energy: -62.373
Base-Backbone interact. energy: -0.115
local terms energy: -69.164423
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -12.374
flat angles C4'-P-C4' energy: -14.886
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -18.099
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -180.089916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.089916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.147222 (E_RNA)
where:
Base-Base interactions energy: -112.998
where: short stacking energy: -49.118
Base-Backbone interact. energy: -0.104
local terms energy: -67.044638
where:
bonds (distance) C4'-P energy: -9.095
bonds (distance) P-C4' energy: -18.819
flat angles C4'-P-C4' energy: -15.540
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -10.459
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: 1, replica: 3
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -240.420032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.420032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.636793 (E_RNA)
where:
Base-Base interactions energy: -150.621
where: short stacking energy: -68.040
Base-Backbone interact. energy: -0.056
local terms energy: -89.959280
where:
bonds (distance) C4'-P energy: -16.096
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -18.972
flat angles P-C4'-P energy: -14.516
tors. eta vs tors. theta energy: -23.471
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: 265
Temperature: 0.964286
Total energy: -214.825548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.903219 (E_RNA)
where:
Base-Base interactions energy: -139.395
where: short stacking energy: -67.637
Base-Backbone interact. energy: -0.775
local terms energy: -74.732936
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -14.842
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -224.663140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.663140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.780230 (E_RNA)
where:
Base-Base interactions energy: -142.487
where: short stacking energy: -69.027
Base-Backbone interact. energy: -0.012
local terms energy: -82.280917
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -20.377
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -212.142710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.142710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.145565 (E_RNA)
where:
Base-Base interactions energy: -136.892
where: short stacking energy: -61.319
Base-Backbone interact. energy: -0.125
local terms energy: -75.128163
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -15.383
flat angles C4'-P-C4' energy: -16.438
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -12.695
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -199.875784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.875784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.924563 (E_RNA)
where:
Base-Base interactions energy: -131.945
where: short stacking energy: -57.717
Base-Backbone interact. energy: -0.058
local terms energy: -67.921604
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -12.745
flat angles C4'-P-C4' energy: -10.602
flat angles P-C4'-P energy: -9.117
tors. eta vs tors. theta energy: -17.212
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -214.244035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.244035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.244035 (E_RNA)
where:
Base-Base interactions energy: -143.359
where: short stacking energy: -64.399
Base-Backbone interact. energy: -0.073
local terms energy: -70.812146
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -7.933
tors. eta vs tors. theta energy: -16.831
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: 7, replica: 8
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -193.414815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.414815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.625707 (E_RNA)
where:
Base-Base interactions energy: -136.947
where: short stacking energy: -61.692
Base-Backbone interact. energy: -0.134
local terms energy: -56.544051
where:
bonds (distance) C4'-P energy: -7.408
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -2.744
tors. eta vs tors. theta energy: -13.872
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: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -159.014613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.014613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.465539 (E_RNA)
where:
Base-Base interactions energy: -103.201
where: short stacking energy: -44.819
Base-Backbone interact. energy: -0.107
local terms energy: -56.157817
where:
bonds (distance) C4'-P energy: -13.166
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -13.376
flat angles P-C4'-P energy: -9.177
tors. eta vs tors. theta energy: -5.275
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: 3
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -253.718779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.718779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.818210 (E_RNA)
where:
Base-Base interactions energy: -160.312
where: short stacking energy: -79.332
Base-Backbone interact. energy: -0.025
local terms energy: -93.481058
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -21.071
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -22.028
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: 1
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -226.714034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.714034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.800569 (E_RNA)
where:
Base-Base interactions energy: -142.252
where: short stacking energy: -69.669
Base-Backbone interact. energy: -0.041
local terms energy: -84.507572
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -16.889
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -212.393909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.393909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.753106 (E_RNA)
where:
Base-Base interactions energy: -138.635
where: short stacking energy: -58.478
Base-Backbone interact. energy: -0.129
local terms energy: -73.989970
where:
bonds (distance) C4'-P energy: -9.976
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -15.694
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -213.495292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.495292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.495438 (E_RNA)
where:
Base-Base interactions energy: -139.041
where: short stacking energy: -65.634
Base-Backbone interact. energy: -0.494
local terms energy: -73.959632
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -14.195
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -13.400
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: 5, replica: 2
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -217.852033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.852033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.921298 (E_RNA)
where:
Base-Base interactions energy: -145.024
where: short stacking energy: -72.183
Base-Backbone interact. energy: -0.198
local terms energy: -72.699582
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -15.007
flat angles P-C4'-P energy: -1.505
tors. eta vs tors. theta energy: -19.889
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -212.485116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.485116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.625895 (E_RNA)
where:
Base-Base interactions energy: -135.113
where: short stacking energy: -61.140
Base-Backbone interact. energy: -0.069
local terms energy: -77.444106
where:
bonds (distance) C4'-P energy: -14.855
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -9.678
tors. eta vs tors. theta energy: -20.395
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -180.256126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.329722 (E_RNA)
where:
Base-Base interactions energy: -118.409
where: short stacking energy: -47.245
Base-Backbone interact. energy: -0.658
local terms energy: -61.263114
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -12.149
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -8.405
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: 8, replica: 4
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -157.531607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.010670 (E_RNA)
where:
Base-Base interactions energy: -99.450
where: short stacking energy: -43.315
Base-Backbone interact. energy: -0.372
local terms energy: -58.188277
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -17.091
flat angles P-C4'-P energy: -7.649
tors. eta vs tors. theta energy: -2.779
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: 3
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -240.510796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.510796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.552161 (E_RNA)
where:
Base-Base interactions energy: -153.698
where: short stacking energy: -73.850
Base-Backbone interact. energy: -0.754
local terms energy: -86.099784
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -22.374
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: 1
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -223.565225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.565225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.694353 (E_RNA)
where:
Base-Base interactions energy: -142.231
where: short stacking energy: -73.093
Base-Backbone interact. energy: -0.330
local terms energy: -81.133235
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -17.943
flat angles P-C4'-P energy: -3.765
tors. eta vs tors. theta energy: -22.331
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -227.916848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.916848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.936970 (E_RNA)
where:
Base-Base interactions energy: -152.357
where: short stacking energy: -71.507
Base-Backbone interact. energy: -0.021
local terms energy: -75.558285
where:
bonds (distance) C4'-P energy: -13.385
bonds (distance) P-C4' energy: -12.940
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -21.094
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -225.097497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.097497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.109556 (E_RNA)
where:
Base-Base interactions energy: -156.790
where: short stacking energy: -71.136
Base-Backbone interact. energy: -0.522
local terms energy: -67.797676
where:
bonds (distance) C4'-P energy: -15.268
bonds (distance) P-C4' energy: -11.918
flat angles C4'-P-C4' energy: -15.324
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -11.410
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: 5, replica: 5
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -202.483096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.483096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.529443 (E_RNA)
where:
Base-Base interactions energy: -129.467
where: short stacking energy: -59.288
Base-Backbone interact. energy: -0.002
local terms energy: -73.060391
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -16.108
flat angles C4'-P-C4' energy: -15.539
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -12.409
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -206.137978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.141340 (E_RNA)
where:
Base-Base interactions energy: -140.701
where: short stacking energy: -57.031
Base-Backbone interact. energy: -0.097
local terms energy: -65.342665
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -10.090
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -183.414440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.414440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.435823 (E_RNA)
where:
Base-Base interactions energy: -117.526
where: short stacking energy: -58.543
Base-Backbone interact. energy: -0.155
local terms energy: -65.754741
where:
bonds (distance) C4'-P energy: -11.116
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -15.002
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -13.825
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: 8, replica: 4
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -163.703736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.703736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.938852 (E_RNA)
where:
Base-Base interactions energy: -107.571
where: short stacking energy: -45.232
Base-Backbone interact. energy: 0.206
local terms energy: -56.573887
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -9.835
flat angles C4'-P-C4' energy: -14.336
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -5.206
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: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -258.951764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.951764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.951764 (E_RNA)
where:
Base-Base interactions energy: -165.058
where: short stacking energy: -87.099
Base-Backbone interact. energy: -0.058
local terms energy: -93.835758
where:
bonds (distance) C4'-P energy: -16.668
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -18.903
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -22.917
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: 1
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -236.233629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.233629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.318581 (E_RNA)
where:
Base-Base interactions energy: -153.954
where: short stacking energy: -75.396
Base-Backbone interact. energy: -0.053
local terms energy: -82.311674
where:
bonds (distance) C4'-P energy: -15.993
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -9.164
tors. eta vs tors. theta energy: -21.595
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: 7
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -234.012196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.012196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.024179 (E_RNA)
where:
Base-Base interactions energy: -150.352
where: short stacking energy: -70.154
Base-Backbone interact. energy: -0.526
local terms energy: -83.145487
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -21.150
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: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -221.855928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.855928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.159552 (E_RNA)
where:
Base-Base interactions energy: -147.638
where: short stacking energy: -65.866
Base-Backbone interact. energy: 1.446
local terms energy: -75.967719
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -14.823
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -12.440
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: 5
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -194.168167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.168167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.245636 (E_RNA)
where:
Base-Base interactions energy: -127.707
where: short stacking energy: -57.302
Base-Backbone interact. energy: -0.044
local terms energy: -66.494668
where:
bonds (distance) C4'-P energy: -10.731
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -10.769
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: -18.896
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: 268
Temperature: 1.221429
Total energy: -210.821708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.821708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.830882 (E_RNA)
where:
Base-Base interactions energy: -145.259
where: short stacking energy: -72.018
Base-Backbone interact. energy: -0.604
local terms energy: -64.968341
where:
bonds (distance) C4'-P energy: -4.209
bonds (distance) P-C4' energy: -12.630
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -9.845
tors. eta vs tors. theta energy: -20.698
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -156.402222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.402222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.472627 (E_RNA)
where:
Base-Base interactions energy: -106.422
where: short stacking energy: -39.134
Base-Backbone interact. energy: -0.334
local terms energy: -49.717032
where:
bonds (distance) C4'-P energy: -10.456
bonds (distance) P-C4' energy: -13.710
flat angles C4'-P-C4' energy: -9.251
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -4.794
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -170.121528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.121528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.528441 (E_RNA)
where:
Base-Base interactions energy: -112.990
where: short stacking energy: -51.273
Base-Backbone interact. energy: -0.332
local terms energy: -57.206032
where:
bonds (distance) C4'-P energy: -12.574
bonds (distance) P-C4' energy: -13.815
flat angles C4'-P-C4' energy: -10.924
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -11.203
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: 1, replica: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -256.160609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.160609 (E_RNA)
where:
Base-Base interactions energy: -165.151
where: short stacking energy: -83.770
Base-Backbone interact. energy: -0.134
local terms energy: -90.875594
where:
bonds (distance) C4'-P energy: -17.852
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -16.705
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -26.260
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: 1
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -228.984587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.984587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.997196 (E_RNA)
where:
Base-Base interactions energy: -140.873
where: short stacking energy: -75.991
Base-Backbone interact. energy: -0.015
local terms energy: -88.109473
where:
bonds (distance) C4'-P energy: -18.572
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -19.005
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -20.538
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: 7
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -230.767684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.998557 (E_RNA)
where:
Base-Base interactions energy: -150.653
where: short stacking energy: -73.492
Base-Backbone interact. energy: -0.013
local terms energy: -80.332926
where:
bonds (distance) C4'-P energy: -16.415
bonds (distance) P-C4' energy: -18.266
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -20.175
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: 2
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -230.798809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.798809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.798809 (E_RNA)
where:
Base-Base interactions energy: -159.470
where: short stacking energy: -73.217
Base-Backbone interact. energy: -0.040
local terms energy: -71.288669
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -11.547
flat angles C4'-P-C4' energy: -9.546
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -22.976
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: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -197.077202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.077202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.077202 (E_RNA)
where:
Base-Base interactions energy: -137.288
where: short stacking energy: -59.333
Base-Backbone interact. energy: 1.671
local terms energy: -61.460209
where:
bonds (distance) C4'-P energy: -9.010
bonds (distance) P-C4' energy: -13.179
flat angles C4'-P-C4' energy: -16.768
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -11.094
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: 6, replica: 6
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -205.038512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.335827 (E_RNA)
where:
Base-Base interactions energy: -133.188
where: short stacking energy: -56.008
Base-Backbone interact. energy: -0.200
local terms energy: -71.947789
where:
bonds (distance) C4'-P energy: -8.563
bonds (distance) P-C4' energy: -20.307
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -14.809
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: 4
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -172.956759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.039681 (E_RNA)
where:
Base-Base interactions energy: -112.499
where: short stacking energy: -48.844
Base-Backbone interact. energy: -0.239
local terms energy: -60.301356
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -12.132
flat angles C4'-P-C4' energy: -13.633
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -8.007
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: 8, replica: 8
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -153.641015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.641015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.818678 (E_RNA)
where:
Base-Base interactions energy: -101.673
where: short stacking energy: -41.914
Base-Backbone interact. energy: -0.203
local terms energy: -51.942446
where:
bonds (distance) C4'-P energy: -17.347
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -6.997
flat angles P-C4'-P energy: -6.767
tors. eta vs tors. theta energy: -5.358
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: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -253.767841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.767841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.822539 (E_RNA)
where:
Base-Base interactions energy: -166.004
where: short stacking energy: -79.852
Base-Backbone interact. energy: -0.012
local terms energy: -87.806871
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -17.882
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -21.851
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: 1
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -237.317843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.374924 (E_RNA)
where:
Base-Base interactions energy: -157.988
where: short stacking energy: -77.038
Base-Backbone interact. energy: -0.189
local terms energy: -79.197631
where:
bonds (distance) C4'-P energy: -13.008
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -19.591
flat angles P-C4'-P energy: -11.062
tors. eta vs tors. theta energy: -19.504
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: 270
Temperature: 1.028571
Total energy: -227.563263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.563263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.649415 (E_RNA)
where:
Base-Base interactions energy: -145.611
where: short stacking energy: -69.057
Base-Backbone interact. energy: -0.042
local terms energy: -81.995767
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -15.840
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -18.257
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -223.033181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.033181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.068138 (E_RNA)
where:
Base-Base interactions energy: -145.890
where: short stacking energy: -68.686
Base-Backbone interact. energy: -0.124
local terms energy: -77.054877
where:
bonds (distance) C4'-P energy: -8.852
bonds (distance) P-C4' energy: -16.154
flat angles C4'-P-C4' energy: -17.970
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -21.207
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: 5, replica: 6
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -196.884227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.884227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.983184 (E_RNA)
where:
Base-Base interactions energy: -128.774
where: short stacking energy: -52.145
Base-Backbone interact. energy: -0.808
local terms energy: -67.401222
where:
bonds (distance) C4'-P energy: -15.168
bonds (distance) P-C4' energy: -9.900
flat angles C4'-P-C4' energy: -17.785
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -12.073
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: 5
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -197.913801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.913801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.943711 (E_RNA)
where:
Base-Base interactions energy: -131.349
where: short stacking energy: -59.312
Base-Backbone interact. energy: -0.096
local terms energy: -66.498988
where:
bonds (distance) C4'-P energy: -6.828
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -16.157
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: 7, replica: 8
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -148.713042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.713042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.661982 (E_RNA)
where:
Base-Base interactions energy: -103.001
where: short stacking energy: -40.239
Base-Backbone interact. energy: -0.200
local terms energy: -46.460691
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -12.832
flat angles C4'-P-C4' energy: -8.784
flat angles P-C4'-P energy: -10.230
tors. eta vs tors. theta energy: -3.418
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: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -176.913922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.913922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.913922 (E_RNA)
where:
Base-Base interactions energy: -116.059
where: short stacking energy: -43.567
Base-Backbone interact. energy: -0.025
local terms energy: -60.830539
where:
bonds (distance) C4'-P energy: -8.752
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -7.618
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: 1, replica: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -249.861046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.861046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.888514 (E_RNA)
where:
Base-Base interactions energy: -159.046
where: short stacking energy: -76.222
Base-Backbone interact. energy: -0.281
local terms energy: -90.560792
where:
bonds (distance) C4'-P energy: -15.734
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -19.464
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -22.414
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: 271
Temperature: 0.964286
Total energy: -228.843070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.843070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.985339 (E_RNA)
where:
Base-Base interactions energy: -144.336
where: short stacking energy: -69.951
Base-Backbone interact. energy: -0.017
local terms energy: -84.633111
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -19.640
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -245.507503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.514465 (E_RNA)
where:
Base-Base interactions energy: -160.681
where: short stacking energy: -82.736
Base-Backbone interact. energy: -0.017
local terms energy: -84.816806
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -14.415
flat angles C4'-P-C4' energy: -14.252
flat angles P-C4'-P energy: -15.469
tors. eta vs tors. theta energy: -21.186
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -228.449913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.449913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.523398 (E_RNA)
where:
Base-Base interactions energy: -140.050
where: short stacking energy: -63.254
Base-Backbone interact. energy: -0.198
local terms energy: -88.275462
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -19.060
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -22.017
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -172.855309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.855309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.954815 (E_RNA)
where:
Base-Base interactions energy: -109.631
where: short stacking energy: -44.974
Base-Backbone interact. energy: -0.163
local terms energy: -63.161689
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -13.704
flat angles P-C4'-P energy: -6.280
tors. eta vs tors. theta energy: -6.046
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: 5
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -188.170002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.170002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.182310 (E_RNA)
where:
Base-Base interactions energy: -117.233
where: short stacking energy: -54.831
Base-Backbone interact. energy: -0.019
local terms energy: -70.931097
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -16.387
flat angles C4'-P-C4' energy: -18.296
flat angles P-C4'-P energy: -6.762
tors. eta vs tors. theta energy: -12.640
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: 7, replica: 8
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -146.359800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.412101 (E_RNA)
where:
Base-Base interactions energy: -103.581
where: short stacking energy: -38.976
Base-Backbone interact. energy: 1.791
local terms energy: -44.621419
where:
bonds (distance) C4'-P energy: -3.961
bonds (distance) P-C4' energy: -12.575
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -8.090
tors. eta vs tors. theta energy: -3.811
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: 8, replica: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -162.356875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.356875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.506959 (E_RNA)
where:
Base-Base interactions energy: -105.176
where: short stacking energy: -45.791
Base-Backbone interact. energy: -0.178
local terms energy: -57.152041
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -14.893
flat angles C4'-P-C4' energy: -15.491
flat angles P-C4'-P energy: -9.591
tors. eta vs tors. theta energy: -3.037
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: 1, replica: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -255.143123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.143123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.166925 (E_RNA)
where:
Base-Base interactions energy: -166.477
where: short stacking energy: -78.331
Base-Backbone interact. energy: -0.068
local terms energy: -88.621703
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -18.378
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -21.838
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: 272
Temperature: 0.964286
Total energy: -222.883647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.890476 (E_RNA)
where:
Base-Base interactions energy: -141.699
where: short stacking energy: -71.459
Base-Backbone interact. energy: 0.431
local terms energy: -81.621678
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -20.582
flat angles P-C4'-P energy: -11.439
tors. eta vs tors. theta energy: -18.294
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -241.108660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.108660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.120728 (E_RNA)
where:
Base-Base interactions energy: -158.062
where: short stacking energy: -75.764
Base-Backbone interact. energy: -0.233
local terms energy: -82.826291
where:
bonds (distance) C4'-P energy: -17.712
bonds (distance) P-C4' energy: -17.457
flat angles C4'-P-C4' energy: -14.885
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -19.278
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: 4, replica: 7
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -228.619994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.619994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.619994 (E_RNA)
where:
Base-Base interactions energy: -144.908
where: short stacking energy: -68.378
Base-Backbone interact. energy: -0.030
local terms energy: -83.682166
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -11.381
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -22.324
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: 5, replica: 5
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -210.239841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.239841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.411656 (E_RNA)
where:
Base-Base interactions energy: -139.695
where: short stacking energy: -69.071
Base-Backbone interact. energy: -0.021
local terms energy: -70.696252
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -13.042
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: 272
Temperature: 1.221429
Total energy: -168.162936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.162936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.238899 (E_RNA)
where:
Base-Base interactions energy: -98.948
where: short stacking energy: -40.125
Base-Backbone interact. energy: -1.202
local terms energy: -68.089508
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -19.389
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -6.107
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: 7, replica: 4
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -184.471571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.592135 (E_RNA)
where:
Base-Base interactions energy: -124.076
where: short stacking energy: -55.571
Base-Backbone interact. energy: -0.010
local terms energy: -60.506056
where:
bonds (distance) C4'-P energy: -10.700
bonds (distance) P-C4' energy: -11.070
flat angles C4'-P-C4' energy: -13.161
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -12.864
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -158.615934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.615934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.627160 (E_RNA)
where:
Base-Base interactions energy: -103.471
where: short stacking energy: -45.498
Base-Backbone interact. energy: -0.841
local terms energy: -54.314812
where:
bonds (distance) C4'-P energy: -9.382
bonds (distance) P-C4' energy: -16.526
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -5.180
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: 1, replica: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -259.450890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.450890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.470043 (E_RNA)
where:
Base-Base interactions energy: -167.132
where: short stacking energy: -84.552
Base-Backbone interact. energy: -0.096
local terms energy: -92.242499
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -16.467
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -22.294
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: 2, replica: 2
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -247.446387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.446387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.463998 (E_RNA)
where:
Base-Base interactions energy: -161.853
where: short stacking energy: -81.576
Base-Backbone interact. energy: -0.294
local terms energy: -85.317605
where:
bonds (distance) C4'-P energy: -9.093
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -18.797
flat angles P-C4'-P energy: -15.071
tors. eta vs tors. theta energy: -23.118
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -223.854875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.975230 (E_RNA)
where:
Base-Base interactions energy: -143.712
where: short stacking energy: -70.846
Base-Backbone interact. energy: -0.182
local terms energy: -80.080977
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -15.589
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -217.709302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.709302 (E_RNA)
where:
Base-Base interactions energy: -137.208
where: short stacking energy: -62.000
Base-Backbone interact. energy: -0.519
local terms energy: -79.981788
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -11.174
flat angles C4'-P-C4' energy: -17.843
flat angles P-C4'-P energy: -13.838
tors. eta vs tors. theta energy: -19.751
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: 5, replica: 7
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -213.320779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.320779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.393128 (E_RNA)
where:
Base-Base interactions energy: -138.163
where: short stacking energy: -64.553
Base-Backbone interact. energy: -0.127
local terms energy: -75.102660
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -11.772
flat angles C4'-P-C4' energy: -13.272
flat angles P-C4'-P energy: -11.058
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -177.766532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.766532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.123007 (E_RNA)
where:
Base-Base interactions energy: -119.008
where: short stacking energy: -58.787
Base-Backbone interact. energy: -0.055
local terms energy: -59.060386
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -10.029
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -7.150
tors. eta vs tors. theta energy: -11.871
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -154.629090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.820306 (E_RNA)
where:
Base-Base interactions energy: -101.922
where: short stacking energy: -38.789
Base-Backbone interact. energy: -0.242
local terms energy: -52.655983
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -14.146
flat angles P-C4'-P energy: 3.034
tors. eta vs tors. theta energy: -6.378
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: 8
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -164.021165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.021165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.168576 (E_RNA)
where:
Base-Base interactions energy: -105.058
where: short stacking energy: -52.731
Base-Backbone interact. energy: -0.186
local terms energy: -58.924626
where:
bonds (distance) C4'-P energy: -8.992
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -13.946
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -5.519
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: 1, replica: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -256.619368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.643015 (E_RNA)
where:
Base-Base interactions energy: -167.014
where: short stacking energy: -84.164
Base-Backbone interact. energy: 0.269
local terms energy: -89.897153
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -18.914
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -24.397
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -252.459879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.459879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.474879 (E_RNA)
where:
Base-Base interactions energy: -166.351
where: short stacking energy: -82.229
Base-Backbone interact. energy: -0.001
local terms energy: -86.122453
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -17.005
flat angles C4'-P-C4' energy: -16.270
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -21.385
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: 5
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -217.498630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.498630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.608942 (E_RNA)
where:
Base-Base interactions energy: -138.992
where: short stacking energy: -62.182
Base-Backbone interact. energy: 0.760
local terms energy: -79.376851
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -14.721
flat angles P-C4'-P energy: -7.752
tors. eta vs tors. theta energy: -20.262
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: 4, replica: 1
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -191.885146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.885146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.941377 (E_RNA)
where:
Base-Base interactions energy: -128.693
where: short stacking energy: -53.570
Base-Backbone interact. energy: -0.081
local terms energy: -63.167768
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -13.324
flat angles C4'-P-C4' energy: -15.066
flat angles P-C4'-P energy: -7.707
tors. eta vs tors. theta energy: -12.554
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -181.352252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.352252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.407295 (E_RNA)
where:
Base-Base interactions energy: -105.986
where: short stacking energy: -51.987
Base-Backbone interact. energy: -0.271
local terms energy: -75.150067
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -9.784
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: 274
Temperature: 1.221429
Total energy: -224.792010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.792010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.801472 (E_RNA)
where:
Base-Base interactions energy: -139.209
where: short stacking energy: -61.941
Base-Backbone interact. energy: -0.125
local terms energy: -85.467707
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -16.900
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: -23.501
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -172.803547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.803547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.827042 (E_RNA)
where:
Base-Base interactions energy: -107.002
where: short stacking energy: -45.289
Base-Backbone interact. energy: -0.115
local terms energy: -65.710049
where:
bonds (distance) C4'-P energy: -14.036
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -8.668
tors. eta vs tors. theta energy: -8.415
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: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -170.816967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.816967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.851947 (E_RNA)
where:
Base-Base interactions energy: -120.305
where: short stacking energy: -50.262
Base-Backbone interact. energy: 2.395
local terms energy: -52.942482
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -11.842
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: 0.863
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: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -261.050341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.050341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.288123 (E_RNA)
where:
Base-Base interactions energy: -174.401
where: short stacking energy: -83.214
Base-Backbone interact. energy: -0.165
local terms energy: -86.721893
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -11.743
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -24.838
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -227.229794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.229794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.299495 (E_RNA)
where:
Base-Base interactions energy: -147.736
where: short stacking energy: -71.468
Base-Backbone interact. energy: -0.138
local terms energy: -79.425208
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -16.783
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -234.939836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.939836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.116543 (E_RNA)
where:
Base-Base interactions energy: -146.556
where: short stacking energy: -74.304
Base-Backbone interact. energy: -0.012
local terms energy: -88.547922
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -17.945
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -23.206
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -195.045892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.045892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.104916 (E_RNA)
where:
Base-Base interactions energy: -122.792
where: short stacking energy: -52.298
Base-Backbone interact. energy: -0.293
local terms energy: -72.020736
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -15.682
flat angles P-C4'-P energy: -10.722
tors. eta vs tors. theta energy: -13.570
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: 5, replica: 4
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -198.683107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.683107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.064110 (E_RNA)
where:
Base-Base interactions energy: -127.758
where: short stacking energy: -61.718
Base-Backbone interact. energy: -0.302
local terms energy: -71.003814
where:
bonds (distance) C4'-P energy: -9.762
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -11.218
tors. eta vs tors. theta energy: -17.036
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -199.541787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.564113 (E_RNA)
where:
Base-Base interactions energy: -127.812
where: short stacking energy: -62.184
Base-Backbone interact. energy: -0.353
local terms energy: -71.398897
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -14.995
flat angles C4'-P-C4' energy: -9.909
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -20.192
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -164.017028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.017028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.168188 (E_RNA)
where:
Base-Base interactions energy: -102.721
where: short stacking energy: -40.040
Base-Backbone interact. energy: -0.481
local terms energy: -60.966548
where:
bonds (distance) C4'-P energy: -17.906
bonds (distance) P-C4' energy: -9.845
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -4.685
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -150.021115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.021115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.368223 (E_RNA)
where:
Base-Base interactions energy: -103.160
where: short stacking energy: -43.872
Base-Backbone interact. energy: -0.104
local terms energy: -47.104410
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -10.408
flat angles C4'-P-C4' energy: -17.849
flat angles P-C4'-P energy: -5.887
tors. eta vs tors. theta energy: -0.738
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -256.411401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.498717 (E_RNA)
where:
Base-Base interactions energy: -160.335
where: short stacking energy: -74.588
Base-Backbone interact. energy: -0.245
local terms energy: -95.918615
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -21.371
flat angles C4'-P-C4' energy: -21.021
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -22.049
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: 5
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -217.232799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.295473 (E_RNA)
where:
Base-Base interactions energy: -138.394
where: short stacking energy: -66.014
Base-Backbone interact. energy: -0.055
local terms energy: -78.845756
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -19.709
flat angles C4'-P-C4' energy: -18.120
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -14.831
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: 2
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -231.208608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.208608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.476626 (E_RNA)
where:
Base-Base interactions energy: -149.513
where: short stacking energy: -71.420
Base-Backbone interact. energy: -0.011
local terms energy: -81.952876
where:
bonds (distance) C4'-P energy: -13.529
bonds (distance) P-C4' energy: -18.267
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -20.837
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -190.341583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.341583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.461568 (E_RNA)
where:
Base-Base interactions energy: -120.944
where: short stacking energy: -53.452
Base-Backbone interact. energy: -0.102
local terms energy: -69.415878
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -13.915
flat angles C4'-P-C4' energy: -14.489
flat angles P-C4'-P energy: -10.486
tors. eta vs tors. theta energy: -13.384
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: 276
Temperature: 1.157143
Total energy: -218.421856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.421856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.545518 (E_RNA)
where:
Base-Base interactions energy: -140.442
where: short stacking energy: -66.242
Base-Backbone interact. energy: -0.236
local terms energy: -77.867116
where:
bonds (distance) C4'-P energy: -18.265
bonds (distance) P-C4' energy: -15.654
flat angles C4'-P-C4' energy: -16.784
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -16.956
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: 6, replica: 7
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -182.106885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.106885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.119074 (E_RNA)
where:
Base-Base interactions energy: -122.371
where: short stacking energy: -50.425
Base-Backbone interact. energy: -0.075
local terms energy: -59.673050
where:
bonds (distance) C4'-P energy: -11.351
bonds (distance) P-C4' energy: -17.197
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -7.675
tors. eta vs tors. theta energy: -8.636
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: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -168.834653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.834653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.898378 (E_RNA)
where:
Base-Base interactions energy: -105.639
where: short stacking energy: -45.877
Base-Backbone interact. energy: -0.925
local terms energy: -62.334176
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -11.393
flat angles C4'-P-C4' energy: -10.809
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -12.645
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: 8, replica: 8
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -164.173328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.173328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.372702 (E_RNA)
where:
Base-Base interactions energy: -105.380
where: short stacking energy: -46.980
Base-Backbone interact. energy: -0.293
local terms energy: -58.699564
where:
bonds (distance) C4'-P energy: -12.266
bonds (distance) P-C4' energy: -18.298
flat angles C4'-P-C4' energy: -14.255
flat angles P-C4'-P energy: -5.407
tors. eta vs tors. theta energy: -8.474
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: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -253.032118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.032118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.099556 (E_RNA)
where:
Base-Base interactions energy: -166.233
where: short stacking energy: -80.904
Base-Backbone interact. energy: -0.050
local terms energy: -86.816686
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -14.790
tors. eta vs tors. theta energy: -21.156
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: 2
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -249.650652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.650652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.677835 (E_RNA)
where:
Base-Base interactions energy: -161.727
where: short stacking energy: -83.347
Base-Backbone interact. energy: -0.052
local terms energy: -87.898235
where:
bonds (distance) C4'-P energy: -12.337
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -27.156
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -234.759749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.759749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.992673 (E_RNA)
where:
Base-Base interactions energy: -151.235
where: short stacking energy: -73.456
Base-Backbone interact. energy: -0.114
local terms energy: -83.643962
where:
bonds (distance) C4'-P energy: -17.931
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -20.666
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: 4
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -219.336062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.336062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.499430 (E_RNA)
where:
Base-Base interactions energy: -141.287
where: short stacking energy: -69.013
Base-Backbone interact. energy: 1.030
local terms energy: -79.242506
where:
bonds (distance) C4'-P energy: -17.860
bonds (distance) P-C4' energy: -16.550
flat angles C4'-P-C4' energy: -16.287
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -16.211
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: 277
Temperature: 1.157143
Total energy: -213.371974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.371974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.470544 (E_RNA)
where:
Base-Base interactions energy: -140.962
where: short stacking energy: -70.254
Base-Backbone interact. energy: -0.024
local terms energy: -72.485248
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -15.466
flat angles C4'-P-C4' energy: -15.281
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -16.235
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: 6
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -179.027892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.209934 (E_RNA)
where:
Base-Base interactions energy: -124.754
where: short stacking energy: -47.637
Base-Backbone interact. energy: -0.208
local terms energy: -54.248362
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -14.887
flat angles P-C4'-P energy: -5.898
tors. eta vs tors. theta energy: -6.432
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -179.271014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.271014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.389065 (E_RNA)
where:
Base-Base interactions energy: -117.206
where: short stacking energy: -50.409
Base-Backbone interact. energy: -1.915
local terms energy: -60.267793
where:
bonds (distance) C4'-P energy: -6.053
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -9.629
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -161.465371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.465371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.546028 (E_RNA)
where:
Base-Base interactions energy: -101.405
where: short stacking energy: -43.924
Base-Backbone interact. energy: -0.097
local terms energy: -60.043479
where:
bonds (distance) C4'-P energy: -15.194
bonds (distance) P-C4' energy: -11.465
flat angles C4'-P-C4' energy: -13.939
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -9.804
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: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -259.964478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.964478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.018574 (E_RNA)
where:
Base-Base interactions energy: -165.347
where: short stacking energy: -77.967
Base-Backbone interact. energy: -0.301
local terms energy: -94.370140
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -15.461
tors. eta vs tors. theta energy: -28.692
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: 278
Temperature: 0.964286
Total energy: -246.488446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.488446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.599785 (E_RNA)
where:
Base-Base interactions energy: -163.409
where: short stacking energy: -81.317
Base-Backbone interact. energy: -0.028
local terms energy: -83.163363
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -19.102
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -21.115
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -217.110325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.110325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.185347 (E_RNA)
where:
Base-Base interactions energy: -140.686
where: short stacking energy: -60.703
Base-Backbone interact. energy: -0.087
local terms energy: -76.412232
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -17.227
flat angles P-C4'-P energy: -9.922
tors. eta vs tors. theta energy: -18.603
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: 4
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -219.434796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.434796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.467821 (E_RNA)
where:
Base-Base interactions energy: -141.077
where: short stacking energy: -63.481
Base-Backbone interact. energy: -0.010
local terms energy: -78.380912
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -20.255
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -13.184
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: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -202.297394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.297394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.297394 (E_RNA)
where:
Base-Base interactions energy: -131.877
where: short stacking energy: -59.451
Base-Backbone interact. energy: -0.086
local terms energy: -70.335262
where:
bonds (distance) C4'-P energy: -11.655
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -8.859
tors. eta vs tors. theta energy: -18.332
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: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -177.021158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.021158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.021158 (E_RNA)
where:
Base-Base interactions energy: -118.622
where: short stacking energy: -45.772
Base-Backbone interact. energy: -0.104
local terms energy: -58.295851
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -3.446
tors. eta vs tors. theta energy: -9.234
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: 7, replica: 7
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -189.612772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.612772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.707572 (E_RNA)
where:
Base-Base interactions energy: -123.606
where: short stacking energy: -57.450
Base-Backbone interact. energy: -0.373
local terms energy: -65.728604
where:
bonds (distance) C4'-P energy: -9.435
bonds (distance) P-C4' energy: -15.215
flat angles C4'-P-C4' energy: -18.907
flat angles P-C4'-P energy: -9.483
tors. eta vs tors. theta energy: -12.688
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -158.124680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.124680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.494109 (E_RNA)
where:
Base-Base interactions energy: -98.550
where: short stacking energy: -43.798
Base-Backbone interact. energy: -0.171
local terms energy: -59.773236
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -3.408
tors. eta vs tors. theta energy: -10.336
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: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -252.726669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.726669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.742072 (E_RNA)
where:
Base-Base interactions energy: -163.014
where: short stacking energy: -84.773
Base-Backbone interact. energy: -0.069
local terms energy: -89.658901
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -23.865
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: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -240.688890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.693361 (E_RNA)
where:
Base-Base interactions energy: -152.249
where: short stacking energy: -69.895
Base-Backbone interact. energy: -0.001
local terms energy: -88.443308
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -22.099
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: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -222.123822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.123822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.123822 (E_RNA)
where:
Base-Base interactions energy: -144.866
where: short stacking energy: -63.691
Base-Backbone interact. energy: -0.163
local terms energy: -77.094806
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -10.771
tors. eta vs tors. theta energy: -11.775
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: 279
Temperature: 1.092857
Total energy: -200.579466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.579466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.813883 (E_RNA)
where:
Base-Base interactions energy: -127.789
where: short stacking energy: -61.647
Base-Backbone interact. energy: 0.966
local terms energy: -73.991445
where:
bonds (distance) C4'-P energy: -14.509
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -14.521
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -14.530
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -214.589086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.589086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.780068 (E_RNA)
where:
Base-Base interactions energy: -139.026
where: short stacking energy: -75.755
Base-Backbone interact. energy: -0.123
local terms energy: -75.631399
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -8.460
tors. eta vs tors. theta energy: -19.197
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -188.006544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.006544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.222845 (E_RNA)
where:
Base-Base interactions energy: -127.530
where: short stacking energy: -55.992
Base-Backbone interact. energy: -0.209
local terms energy: -60.483923
where:
bonds (distance) C4'-P energy: -9.122
bonds (distance) P-C4' energy: -14.745
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -7.144
tors. eta vs tors. theta energy: -10.605
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: 6
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -199.288851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.288851 (E_RNA)
where:
Base-Base interactions energy: -129.374
where: short stacking energy: -58.402
Base-Backbone interact. energy: -0.483
local terms energy: -69.432038
where:
bonds (distance) C4'-P energy: -15.671
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -15.605
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -10.708
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: 8, replica: 8
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -165.818347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.818347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.874878 (E_RNA)
where:
Base-Base interactions energy: -108.479
where: short stacking energy: -48.868
Base-Backbone interact. energy: -0.434
local terms energy: -56.962382
where:
bonds (distance) C4'-P energy: -9.979
bonds (distance) P-C4' energy: -14.957
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -7.736
tors. eta vs tors. theta energy: -7.983
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: 1, replica: 2
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -236.318983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.348836 (E_RNA)
where:
Base-Base interactions energy: -146.354
where: short stacking energy: -67.864
Base-Backbone interact. energy: -0.624
local terms energy: -89.370739
where:
bonds (distance) C4'-P energy: -13.041
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -13.708
tors. eta vs tors. theta energy: -22.891
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -237.666565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.773511 (E_RNA)
where:
Base-Base interactions energy: -147.773
where: short stacking energy: -70.833
Base-Backbone interact. energy: -0.594
local terms energy: -89.406382
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -21.207
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -225.049223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.049223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.098684 (E_RNA)
where:
Base-Base interactions energy: -147.578
where: short stacking energy: -63.277
Base-Backbone interact. energy: -0.606
local terms energy: -76.914449
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -11.547
tors. eta vs tors. theta energy: -14.040
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -196.716195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.716195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.737378 (E_RNA)
where:
Base-Base interactions energy: -125.707
where: short stacking energy: -60.730
Base-Backbone interact. energy: -0.635
local terms energy: -70.394862
where:
bonds (distance) C4'-P energy: -13.054
bonds (distance) P-C4' energy: -13.571
flat angles C4'-P-C4' energy: -18.939
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -12.416
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: 5, replica: 4
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -195.953382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.953382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.263717 (E_RNA)
where:
Base-Base interactions energy: -126.998
where: short stacking energy: -56.063
Base-Backbone interact. energy: -0.047
local terms energy: -69.217775
where:
bonds (distance) C4'-P energy: -11.371
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -8.787
tors. eta vs tors. theta energy: -9.649
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -202.181437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.181437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.368758 (E_RNA)
where:
Base-Base interactions energy: -140.662
where: short stacking energy: -73.055
Base-Backbone interact. energy: -0.121
local terms energy: -61.586514
where:
bonds (distance) C4'-P energy: -6.823
bonds (distance) P-C4' energy: -14.073
flat angles C4'-P-C4' energy: -15.298
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -16.030
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -187.768297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.803433 (E_RNA)
where:
Base-Base interactions energy: -123.073
where: short stacking energy: -59.400
Base-Backbone interact. energy: -1.062
local terms energy: -63.668162
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -4.741
flat angles C4'-P-C4' energy: -18.419
flat angles P-C4'-P energy: -9.708
tors. eta vs tors. theta energy: -14.487
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: 8, replica: 8
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -159.920939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.920939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.150745 (E_RNA)
where:
Base-Base interactions energy: -103.153
where: short stacking energy: -41.537
Base-Backbone interact. energy: -0.141
local terms energy: -56.856955
where:
bonds (distance) C4'-P energy: -11.403
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -13.776
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -4.126
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: 1, replica: 2
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -243.347232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.347232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.399021 (E_RNA)
where:
Base-Base interactions energy: -157.786
where: short stacking energy: -79.748
Base-Backbone interact. energy: -0.409
local terms energy: -85.203670
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -13.438
flat angles C4'-P-C4' energy: -18.797
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -22.216
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -210.010553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.010553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.013739 (E_RNA)
where:
Base-Base interactions energy: -133.245
where: short stacking energy: -53.007
Base-Backbone interact. energy: -0.213
local terms energy: -76.555596
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -15.008
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -10.902
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -223.068600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.158913 (E_RNA)
where:
Base-Base interactions energy: -148.874
where: short stacking energy: -58.708
Base-Backbone interact. energy: -0.179
local terms energy: -74.105911
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -13.123
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -204.531660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.715181 (E_RNA)
where:
Base-Base interactions energy: -135.584
where: short stacking energy: -67.426
Base-Backbone interact. energy: 0.494
local terms energy: -69.625342
where:
bonds (distance) C4'-P energy: -10.534
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -10.264
tors. eta vs tors. theta energy: -13.993
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -201.336330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.336330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.345866 (E_RNA)
where:
Base-Base interactions energy: -131.853
where: short stacking energy: -50.372
Base-Backbone interact. energy: -1.068
local terms energy: -68.424796
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -18.799
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -5.400
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: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -207.288985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.288985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.288985 (E_RNA)
where:
Base-Base interactions energy: -136.655
where: short stacking energy: -57.377
Base-Backbone interact. energy: -0.142
local terms energy: -70.491794
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -19.293
flat angles C4'-P-C4' energy: -10.972
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -12.665
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: 7, replica: 7
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -180.153189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.153189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.317319 (E_RNA)
where:
Base-Base interactions energy: -111.336
where: short stacking energy: -57.548
Base-Backbone interact. energy: -0.506
local terms energy: -68.476064
where:
bonds (distance) C4'-P energy: -12.817
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -13.400
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -174.439963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.439963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.257794 (E_RNA)
where:
Base-Base interactions energy: -107.827
where: short stacking energy: -46.335
Base-Backbone interact. energy: -0.406
local terms energy: -67.024438
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -12.769
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -8.482
tors. eta vs tors. theta energy: -10.567
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: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -251.905437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.905437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.960558 (E_RNA)
where:
Base-Base interactions energy: -155.223
where: short stacking energy: -81.950
Base-Backbone interact. energy: -0.307
local terms energy: -96.430896
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -24.607
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -244.594586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.594586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.653795 (E_RNA)
where:
Base-Base interactions energy: -159.951
where: short stacking energy: -76.933
Base-Backbone interact. energy: -0.002
local terms energy: -84.700539
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -17.236
flat angles P-C4'-P energy: -8.398
tors. eta vs tors. theta energy: -23.401
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: 1
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -208.927516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.927516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.977454 (E_RNA)
where:
Base-Base interactions energy: -132.210
where: short stacking energy: -65.837
Base-Backbone interact. energy: -0.111
local terms energy: -76.656127
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -9.338
tors. eta vs tors. theta energy: -15.772
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -219.330363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.330363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.338608 (E_RNA)
where:
Base-Base interactions energy: -147.763
where: short stacking energy: -58.619
Base-Backbone interact. energy: -0.928
local terms energy: -70.647268
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -9.178
tors. eta vs tors. theta energy: -11.480
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -212.187816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.187816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.314134 (E_RNA)
where:
Base-Base interactions energy: -138.390
where: short stacking energy: -60.024
Base-Backbone interact. energy: -0.276
local terms energy: -73.648417
where:
bonds (distance) C4'-P energy: -15.066
bonds (distance) P-C4' energy: -19.722
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -15.567
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -197.227485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.227485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.399017 (E_RNA)
where:
Base-Base interactions energy: -130.941
where: short stacking energy: -52.770
Base-Backbone interact. energy: -0.491
local terms energy: -65.967766
where:
bonds (distance) C4'-P energy: -12.934
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -12.191
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -10.315
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -179.050662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.050662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.050662 (E_RNA)
where:
Base-Base interactions energy: -123.675
where: short stacking energy: -53.553
Base-Backbone interact. energy: -0.184
local terms energy: -55.191932
where:
bonds (distance) C4'-P energy: -12.690
bonds (distance) P-C4' energy: -12.885
flat angles C4'-P-C4' energy: -14.237
flat angles P-C4'-P energy: -5.806
tors. eta vs tors. theta energy: -9.573
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: 8, replica: 7
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -165.242729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.242729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.346336 (E_RNA)
where:
Base-Base interactions energy: -105.394
where: short stacking energy: -43.400
Base-Backbone interact. energy: -0.421
local terms energy: -59.531298
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -13.306
flat angles C4'-P-C4' energy: -15.502
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: -6.811
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: 1, replica: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -246.443722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.443722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.525511 (E_RNA)
where:
Base-Base interactions energy: -153.188
where: short stacking energy: -82.457
Base-Backbone interact. energy: -0.050
local terms energy: -93.287425
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -19.823
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -25.417
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -234.672304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.672304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.076873 (E_RNA)
where:
Base-Base interactions energy: -148.894
where: short stacking energy: -76.306
Base-Backbone interact. energy: -0.005
local terms energy: -86.177867
where:
bonds (distance) C4'-P energy: -17.284
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -21.085
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: 5
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -234.968310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.968310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.007214 (E_RNA)
where:
Base-Base interactions energy: -152.912
where: short stacking energy: -78.590
Base-Backbone interact. energy: -0.037
local terms energy: -82.057605
where:
bonds (distance) C4'-P energy: -10.002
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -21.727
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -197.696530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.696530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.923000 (E_RNA)
where:
Base-Base interactions energy: -124.599
where: short stacking energy: -64.610
Base-Backbone interact. energy: -0.019
local terms energy: -73.305422
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -6.066
tors. eta vs tors. theta energy: -14.786
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -219.912817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.912817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.947019 (E_RNA)
where:
Base-Base interactions energy: -141.000
where: short stacking energy: -63.687
Base-Backbone interact. energy: -0.204
local terms energy: -78.743163
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -17.855
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -17.602
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: 6, replica: 4
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -207.435185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.774877 (E_RNA)
where:
Base-Base interactions energy: -137.644
where: short stacking energy: -54.219
Base-Backbone interact. energy: -0.039
local terms energy: -70.092311
where:
bonds (distance) C4'-P energy: -13.112
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -17.700
flat angles P-C4'-P energy: -9.476
tors. eta vs tors. theta energy: -11.640
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -180.860122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.860122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.951805 (E_RNA)
where:
Base-Base interactions energy: -125.802
where: short stacking energy: -53.078
Base-Backbone interact. energy: -0.106
local terms energy: -55.044243
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -14.234
flat angles C4'-P-C4' energy: -15.030
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -6.320
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: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -185.444156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.444156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.444156 (E_RNA)
where:
Base-Base interactions energy: -119.550
where: short stacking energy: -52.004
Base-Backbone interact. energy: -0.100
local terms energy: -65.794568
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -17.231
flat angles C4'-P-C4' energy: -10.344
flat angles P-C4'-P energy: -5.778
tors. eta vs tors. theta energy: -13.617
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: 1, replica: 1
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -249.308039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.308039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.317523 (E_RNA)
where:
Base-Base interactions energy: -153.470
where: short stacking energy: -78.745
Base-Backbone interact. energy: -0.892
local terms energy: -94.955834
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -18.521
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -22.159
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -256.163303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.163303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.245911 (E_RNA)
where:
Base-Base interactions energy: -163.461
where: short stacking energy: -82.632
Base-Backbone interact. energy: -0.374
local terms energy: -92.411698
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -21.362
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -24.760
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: 6
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -211.827245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.903356 (E_RNA)
where:
Base-Base interactions energy: -133.397
where: short stacking energy: -62.247
Base-Backbone interact. energy: -0.607
local terms energy: -77.899023
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -10.191
tors. eta vs tors. theta energy: -15.637
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: 5
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -235.349941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.349941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.360322 (E_RNA)
where:
Base-Base interactions energy: -152.851
where: short stacking energy: -75.583
Base-Backbone interact. energy: -0.050
local terms energy: -82.460076
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -23.080
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -203.870227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.936876 (E_RNA)
where:
Base-Base interactions energy: -141.883
where: short stacking energy: -60.502
Base-Backbone interact. energy: -0.101
local terms energy: -61.952805
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -11.275
flat angles C4'-P-C4' energy: -18.306
flat angles P-C4'-P energy: -7.650
tors. eta vs tors. theta energy: -9.901
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -220.332267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.332267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.418645 (E_RNA)
where:
Base-Base interactions energy: -149.687
where: short stacking energy: -65.813
Base-Backbone interact. energy: 0.289
local terms energy: -71.020416
where:
bonds (distance) C4'-P energy: -10.589
bonds (distance) P-C4' energy: -12.170
flat angles C4'-P-C4' energy: -18.903
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -18.640
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: 7
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -186.300679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.300679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.609608 (E_RNA)
where:
Base-Base interactions energy: -111.494
where: short stacking energy: -46.650
Base-Backbone interact. energy: -0.171
local terms energy: -74.944195
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -12.105
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -11.362
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -170.094153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.094153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.243894 (E_RNA)
where:
Base-Base interactions energy: -114.653
where: short stacking energy: -44.623
Base-Backbone interact. energy: -0.735
local terms energy: -54.856324
where:
bonds (distance) C4'-P energy: -10.756
bonds (distance) P-C4' energy: -16.055
flat angles C4'-P-C4' energy: -11.232
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -4.753
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: 1, replica: 1
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -245.086084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.086084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.087546 (E_RNA)
where:
Base-Base interactions energy: -159.008
where: short stacking energy: -74.294
Base-Backbone interact. energy: -0.244
local terms energy: -85.835729
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -21.035
Dist. restrs. and SS energy: 0.001 (S_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: 285
Temperature: 0.964286
Total energy: -249.158479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.158479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.200607 (E_RNA)
where:
Base-Base interactions energy: -160.761
where: short stacking energy: -81.388
Base-Backbone interact. energy: -0.430
local terms energy: -88.009843
where:
bonds (distance) C4'-P energy: -20.245
bonds (distance) P-C4' energy: -17.271
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -22.700
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -203.569399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.736486 (E_RNA)
where:
Base-Base interactions energy: -128.711
where: short stacking energy: -59.776
Base-Backbone interact. energy: -0.157
local terms energy: -74.868990
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -15.130
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -207.916566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.916566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.237214 (E_RNA)
where:
Base-Base interactions energy: -134.869
where: short stacking energy: -67.689
Base-Backbone interact. energy: -0.130
local terms energy: -73.237850
where:
bonds (distance) C4'-P energy: -7.396
bonds (distance) P-C4' energy: -19.135
flat angles C4'-P-C4' energy: -14.088
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -21.100
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: 4
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -195.478239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.478239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.491287 (E_RNA)
where:
Base-Base interactions energy: -132.458
where: short stacking energy: -58.848
Base-Backbone interact. energy: -0.049
local terms energy: -62.983667
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -13.657
flat angles C4'-P-C4' energy: -12.674
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -12.090
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: 6, replica: 3
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -214.459218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.459218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.722407 (E_RNA)
where:
Base-Base interactions energy: -138.102
where: short stacking energy: -63.755
Base-Backbone interact. energy: -1.724
local terms energy: -74.896452
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -12.807
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -15.417
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: 7
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -185.886824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.965046 (E_RNA)
where:
Base-Base interactions energy: -113.544
where: short stacking energy: -48.985
Base-Backbone interact. energy: 0.113
local terms energy: -72.534015
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -10.785
tors. eta vs tors. theta energy: -11.898
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -182.742729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.742729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.816457 (E_RNA)
where:
Base-Base interactions energy: -113.521
where: short stacking energy: -50.835
Base-Backbone interact. energy: -0.087
local terms energy: -69.208125
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -9.276
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: 1, replica: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -251.230097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.230097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.230097 (E_RNA)
where:
Base-Base interactions energy: -163.412
where: short stacking energy: -84.894
Base-Backbone interact. energy: -0.838
local terms energy: -86.979753
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -16.894
flat angles C4'-P-C4' energy: -20.087
flat angles P-C4'-P energy: -9.876
tors. eta vs tors. theta energy: -22.407
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: 1
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -253.444908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.444908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.470042 (E_RNA)
where:
Base-Base interactions energy: -168.698
where: short stacking energy: -78.192
Base-Backbone interact. energy: -0.004
local terms energy: -84.768418
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -22.527
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: 3, replica: 6
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -204.429676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.429676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.480763 (E_RNA)
where:
Base-Base interactions energy: -124.693
where: short stacking energy: -56.999
Base-Backbone interact. energy: -0.304
local terms energy: -79.483592
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -16.079
flat angles P-C4'-P energy: -13.838
tors. eta vs tors. theta energy: -12.928
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -199.760225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.760225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.760447 (E_RNA)
where:
Base-Base interactions energy: -132.680
where: short stacking energy: -65.955
Base-Backbone interact. energy: -0.329
local terms energy: -66.751046
where:
bonds (distance) C4'-P energy: -13.203
bonds (distance) P-C4' energy: -13.214
flat angles C4'-P-C4' energy: -15.042
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -14.665
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: 5, replica: 3
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -230.512374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.512374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.797764 (E_RNA)
where:
Base-Base interactions energy: -153.603
where: short stacking energy: -77.686
Base-Backbone interact. energy: -0.391
local terms energy: -76.804173
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -10.409
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -24.038
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: 4
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -204.042694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.042694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.123256 (E_RNA)
where:
Base-Base interactions energy: -125.286
where: short stacking energy: -60.909
Base-Backbone interact. energy: -0.074
local terms energy: -78.762770
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -18.573
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: 7
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -175.626833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.626833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.744142 (E_RNA)
where:
Base-Base interactions energy: -121.981
where: short stacking energy: -58.759
Base-Backbone interact. energy: -0.061
local terms energy: -53.701817
where:
bonds (distance) C4'-P energy: -12.184
bonds (distance) P-C4' energy: -10.316
flat angles C4'-P-C4' energy: -9.251
flat angles P-C4'-P energy: -7.936
tors. eta vs tors. theta energy: -14.015
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: 8
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -182.246741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.246741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.580998 (E_RNA)
where:
Base-Base interactions energy: -117.106
where: short stacking energy: -49.565
Base-Backbone interact. energy: -0.162
local terms energy: -65.313209
where:
bonds (distance) C4'-P energy: -11.790
bonds (distance) P-C4' energy: -13.752
flat angles C4'-P-C4' energy: -18.594
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -7.745
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: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -238.800189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.833841 (E_RNA)
where:
Base-Base interactions energy: -156.431
where: short stacking energy: -76.598
Base-Backbone interact. energy: -0.860
local terms energy: -81.542819
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -18.255
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -204.525974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.525974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.561090 (E_RNA)
where:
Base-Base interactions energy: -133.052
where: short stacking energy: -59.377
Base-Backbone interact. energy: -1.614
local terms energy: -69.894154
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -9.802
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: 287
Temperature: 1.028571
Total energy: -234.552276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.552276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.719901 (E_RNA)
where:
Base-Base interactions energy: -154.969
where: short stacking energy: -83.272
Base-Backbone interact. energy: 0.224
local terms energy: -79.974892
where:
bonds (distance) C4'-P energy: -11.182
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -7.032
tors. eta vs tors. theta energy: -26.698
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -245.707084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.707084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.812654 (E_RNA)
where:
Base-Base interactions energy: -163.984
where: short stacking energy: -77.175
Base-Backbone interact. energy: 2.548
local terms energy: -84.376528
where:
bonds (distance) C4'-P energy: -10.872
bonds (distance) P-C4' energy: -15.199
flat angles C4'-P-C4' energy: -20.062
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -26.129
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -191.439680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.439680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.524181 (E_RNA)
where:
Base-Base interactions energy: -134.453
where: short stacking energy: -59.411
Base-Backbone interact. energy: -0.264
local terms energy: -56.807155
where:
bonds (distance) C4'-P energy: -3.176
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -15.193
flat angles P-C4'-P energy: -7.312
tors. eta vs tors. theta energy: -13.133
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -205.925049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.925049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.637732 (E_RNA)
where:
Base-Base interactions energy: -137.454
where: short stacking energy: -71.614
Base-Backbone interact. energy: -0.077
local terms energy: -72.106586
where:
bonds (distance) C4'-P energy: -10.099
bonds (distance) P-C4' energy: -14.766
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -19.692
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: 7, replica: 7
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -175.581784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.581784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.780030 (E_RNA)
where:
Base-Base interactions energy: -108.222
where: short stacking energy: -49.500
Base-Backbone interact. energy: -0.941
local terms energy: -66.617440
where:
bonds (distance) C4'-P energy: -19.811
bonds (distance) P-C4' energy: -13.865
flat angles C4'-P-C4' energy: -15.637
flat angles P-C4'-P energy: -6.996
tors. eta vs tors. theta energy: -10.309
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: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -151.593670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.593670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.747864 (E_RNA)
where:
Base-Base interactions energy: -96.298
where: short stacking energy: -41.980
Base-Backbone interact. energy: -0.147
local terms energy: -55.302598
where:
bonds (distance) C4'-P energy: -14.917
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -13.288
flat angles P-C4'-P energy: -6.772
tors. eta vs tors. theta energy: -4.594
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: 1, replica: 2
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -239.529324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.577422 (E_RNA)
where:
Base-Base interactions energy: -160.660
where: short stacking energy: -86.376
Base-Backbone interact. energy: -0.072
local terms energy: -78.845363
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -19.212
flat angles P-C4'-P energy: -9.503
tors. eta vs tors. theta energy: -22.432
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -207.797087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.835776 (E_RNA)
where:
Base-Base interactions energy: -130.987
where: short stacking energy: -59.604
Base-Backbone interact. energy: 1.672
local terms energy: -78.520571
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -20.497
flat angles P-C4'-P energy: -12.607
tors. eta vs tors. theta energy: -11.354
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -252.986281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.986281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.021668 (E_RNA)
where:
Base-Base interactions energy: -165.498
where: short stacking energy: -77.218
Base-Backbone interact. energy: 0.344
local terms energy: -87.867677
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -25.485
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -224.801644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.801644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.804154 (E_RNA)
where:
Base-Base interactions energy: -148.389
where: short stacking energy: -71.545
Base-Backbone interact. energy: -0.221
local terms energy: -76.193740
where:
bonds (distance) C4'-P energy: -10.996
bonds (distance) P-C4' energy: -16.027
flat angles C4'-P-C4' energy: -17.657
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 0.003 (S_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: 288
Temperature: 1.157143
Total energy: -209.088115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.088115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.472499 (E_RNA)
where:
Base-Base interactions energy: -130.283
where: short stacking energy: -57.819
Base-Backbone interact. energy: -0.002
local terms energy: -79.188372
where:
bonds (distance) C4'-P energy: -11.055
bonds (distance) P-C4' energy: -19.196
flat angles C4'-P-C4' energy: -17.026
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -19.548
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -176.309094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.309094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.394191 (E_RNA)
where:
Base-Base interactions energy: -114.617
where: short stacking energy: -51.948
Base-Backbone interact. energy: -0.510
local terms energy: -61.267406
where:
bonds (distance) C4'-P energy: -18.886
bonds (distance) P-C4' energy: -13.239
flat angles C4'-P-C4' energy: -14.996
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -4.065
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -184.140498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.292744 (E_RNA)
where:
Base-Base interactions energy: -116.201
where: short stacking energy: -51.418
Base-Backbone interact. energy: -0.080
local terms energy: -68.011825
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -19.743
flat angles C4'-P-C4' energy: -15.211
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -7.449
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: 8
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -161.840725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.840725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.861150 (E_RNA)
where:
Base-Base interactions energy: -112.603
where: short stacking energy: -39.168
Base-Backbone interact. energy: -0.070
local terms energy: -49.188478
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -14.370
flat angles P-C4'-P energy: -3.376
tors. eta vs tors. theta energy: -4.068
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: 1, replica: 2
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -247.185065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.185065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.202464 (E_RNA)
where:
Base-Base interactions energy: -164.568
where: short stacking energy: -79.567
Base-Backbone interact. energy: -0.820
local terms energy: -81.814121
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -20.023
flat angles P-C4'-P energy: -12.171
tors. eta vs tors. theta energy: -16.437
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -258.039879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.039879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.137187 (E_RNA)
where:
Base-Base interactions energy: -165.840
where: short stacking energy: -87.179
Base-Backbone interact. energy: -0.025
local terms energy: -92.272279
where:
bonds (distance) C4'-P energy: -13.628
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -27.287
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -213.020163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.020163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.035161 (E_RNA)
where:
Base-Base interactions energy: -129.430
where: short stacking energy: -59.716
Base-Backbone interact. energy: 0.123
local terms energy: -83.728597
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -17.099
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -218.900227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.900227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.255433 (E_RNA)
where:
Base-Base interactions energy: -145.242
where: short stacking energy: -71.087
Base-Backbone interact. energy: -0.116
local terms energy: -73.897309
where:
bonds (distance) C4'-P energy: -17.242
bonds (distance) P-C4' energy: -15.166
flat angles C4'-P-C4' energy: -11.290
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -22.609
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -194.203448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.203448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.486296 (E_RNA)
where:
Base-Base interactions energy: -129.483
where: short stacking energy: -62.097
Base-Backbone interact. energy: 0.745
local terms energy: -65.748018
where:
bonds (distance) C4'-P energy: -13.981
bonds (distance) P-C4' energy: -13.650
flat angles C4'-P-C4' energy: -14.185
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -11.679
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -183.750493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.750493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.959837 (E_RNA)
where:
Base-Base interactions energy: -115.285
where: short stacking energy: -55.800
Base-Backbone interact. energy: -0.183
local terms energy: -68.491828
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -12.758
flat angles C4'-P-C4' energy: -16.416
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -12.123
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -188.165676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.165676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.295805 (E_RNA)
where:
Base-Base interactions energy: -115.394
where: short stacking energy: -53.526
Base-Backbone interact. energy: -0.027
local terms energy: -72.874288
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -178.312249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.312249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.349021 (E_RNA)
where:
Base-Base interactions energy: -114.837
where: short stacking energy: -53.971
Base-Backbone interact. energy: -0.337
local terms energy: -63.175647
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -7.033
tors. eta vs tors. theta energy: -10.095
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: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -259.293288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.316379 (E_RNA)
where:
Base-Base interactions energy: -164.099
where: short stacking energy: -83.768
Base-Backbone interact. energy: -0.204
local terms energy: -95.012996
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -19.114
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -26.490
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: 2
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -236.399465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.399465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.446217 (E_RNA)
where:
Base-Base interactions energy: -156.749
where: short stacking energy: -76.279
Base-Backbone interact. energy: -0.685
local terms energy: -79.012072
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -18.780
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -13.851
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -219.007241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.007241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.122015 (E_RNA)
where:
Base-Base interactions energy: -137.492
where: short stacking energy: -67.842
Base-Backbone interact. energy: 0.217
local terms energy: -81.846817
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -13.466
flat angles C4'-P-C4' energy: -17.756
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -20.213
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: 1
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -210.530655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.530655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.533637 (E_RNA)
where:
Base-Base interactions energy: -135.924
where: short stacking energy: -63.321
Base-Backbone interact. energy: -0.174
local terms energy: -74.435271
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -14.303
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -8.804
tors. eta vs tors. theta energy: -18.102
Dist. restrs. and SS energy: 0.003 (S_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: 290
Temperature: 1.157143
Total energy: -194.217697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.217697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.254414 (E_RNA)
where:
Base-Base interactions energy: -125.046
where: short stacking energy: -53.839
Base-Backbone interact. energy: -0.626
local terms energy: -68.583244
where:
bonds (distance) C4'-P energy: -19.981
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -6.665
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: 6, replica: 4
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -180.964451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.964451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.040004 (E_RNA)
where:
Base-Base interactions energy: -120.931
where: short stacking energy: -56.030
Base-Backbone interact. energy: 0.043
local terms energy: -60.152426
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -11.487
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -5.662
tors. eta vs tors. theta energy: -13.614
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: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -178.264767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.264767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.652625 (E_RNA)
where:
Base-Base interactions energy: -119.324
where: short stacking energy: -59.412
Base-Backbone interact. energy: -0.352
local terms energy: -58.977003
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -12.381
flat angles P-C4'-P energy: -3.949
tors. eta vs tors. theta energy: -9.070
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: 5
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -167.447022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.447022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.536849 (E_RNA)
where:
Base-Base interactions energy: -103.510
where: short stacking energy: -41.640
Base-Backbone interact. energy: 0.321
local terms energy: -64.348127
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -14.804
flat angles C4'-P-C4' energy: -13.149
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -7.669
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: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -259.772812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.772812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.782581 (E_RNA)
where:
Base-Base interactions energy: -170.070
where: short stacking energy: -83.234
Base-Backbone interact. energy: -0.105
local terms energy: -89.607537
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -19.886
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -25.352
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: 2, replica: 2
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -243.863066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.863066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.021028 (E_RNA)
where:
Base-Base interactions energy: -160.857
where: short stacking energy: -81.221
Base-Backbone interact. energy: -0.092
local terms energy: -83.071998
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -18.540
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -204.794683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.794683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.165187 (E_RNA)
where:
Base-Base interactions energy: -135.594
where: short stacking energy: -73.509
Base-Backbone interact. energy: -0.008
local terms energy: -69.563204
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -13.063
flat angles C4'-P-C4' energy: -13.264
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -19.889
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -203.462478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.462478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.462478 (E_RNA)
where:
Base-Base interactions energy: -128.377
where: short stacking energy: -59.476
Base-Backbone interact. energy: -0.062
local terms energy: -75.023772
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -14.334
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -15.433
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: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -177.285046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.285046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.446360 (E_RNA)
where:
Base-Base interactions energy: -113.006
where: short stacking energy: -48.124
Base-Backbone interact. energy: -0.227
local terms energy: -64.213012
where:
bonds (distance) C4'-P energy: -11.403
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -16.616
flat angles P-C4'-P energy: -5.626
tors. eta vs tors. theta energy: -11.367
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -169.287078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.287078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.495614 (E_RNA)
where:
Base-Base interactions energy: -109.111
where: short stacking energy: -46.229
Base-Backbone interact. energy: -0.961
local terms energy: -59.423249
where:
bonds (distance) C4'-P energy: -17.649
bonds (distance) P-C4' energy: -14.166
flat angles C4'-P-C4' energy: -12.103
flat angles P-C4'-P energy: -5.470
tors. eta vs tors. theta energy: -10.035
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -173.033375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.167842 (E_RNA)
where:
Base-Base interactions energy: -112.244
where: short stacking energy: -46.862
Base-Backbone interact. energy: -0.288
local terms energy: -60.636084
where:
bonds (distance) C4'-P energy: -9.117
bonds (distance) P-C4' energy: -18.277
flat angles C4'-P-C4' energy: -14.407
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -10.024
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: 5
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -174.981247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.981247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.005999 (E_RNA)
where:
Base-Base interactions energy: -113.459
where: short stacking energy: -49.092
Base-Backbone interact. energy: -0.206
local terms energy: -61.340666
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -11.166
flat angles C4'-P-C4' energy: -12.645
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -6.268
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: 1, replica: 3
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -260.792403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.792403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.798523 (E_RNA)
where:
Base-Base interactions energy: -164.827
where: short stacking energy: -79.380
Base-Backbone interact. energy: -0.027
local terms energy: -95.944456
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -26.655
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: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -227.763805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.853423 (E_RNA)
where:
Base-Base interactions energy: -147.459
where: short stacking energy: -69.342
Base-Backbone interact. energy: -0.151
local terms energy: -80.242970
where:
bonds (distance) C4'-P energy: -12.218
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -19.259
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -19.682
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: 292
Temperature: 1.028571
Total energy: -211.796257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.796257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.796257 (E_RNA)
where:
Base-Base interactions energy: -130.495
where: short stacking energy: -64.851
Base-Backbone interact. energy: -0.858
local terms energy: -80.443210
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -9.578
tors. eta vs tors. theta energy: -17.391
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: 6
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -214.146788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.146788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.189693 (E_RNA)
where:
Base-Base interactions energy: -131.801
where: short stacking energy: -63.084
Base-Backbone interact. energy: -0.003
local terms energy: -82.385207
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -8.514
tors. eta vs tors. theta energy: -18.557
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -177.926657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.020852 (E_RNA)
where:
Base-Base interactions energy: -113.560
where: short stacking energy: -50.820
Base-Backbone interact. energy: -0.107
local terms energy: -64.354005
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -15.044
flat angles P-C4'-P energy: -7.152
tors. eta vs tors. theta energy: -10.400
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: 8
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -185.308415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.308415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.308415 (E_RNA)
where:
Base-Base interactions energy: -109.885
where: short stacking energy: -49.717
Base-Backbone interact. energy: -0.027
local terms energy: -75.396652
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -10.016
flat angles P-C4'-P energy: -14.732
tors. eta vs tors. theta energy: -13.854
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: 7, replica: 5
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -190.249280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.269192 (E_RNA)
where:
Base-Base interactions energy: -121.293
where: short stacking energy: -54.002
Base-Backbone interact. energy: -0.965
local terms energy: -68.011180
where:
bonds (distance) C4'-P energy: -13.331
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -9.910
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: 8, replica: 4
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -168.282611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.430935 (E_RNA)
where:
Base-Base interactions energy: -98.415
where: short stacking energy: -42.811
Base-Backbone interact. energy: -0.425
local terms energy: -69.591217
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -14.692
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -12.840
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -260.446908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.446908 (E_RNA)
where:
Base-Base interactions energy: -162.089
where: short stacking energy: -86.273
Base-Backbone interact. energy: -0.070
local terms energy: -98.288538
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -21.778
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -27.015
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: 2
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -227.720324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.720324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.800059 (E_RNA)
where:
Base-Base interactions energy: -143.757
where: short stacking energy: -64.534
Base-Backbone interact. energy: -0.027
local terms energy: -84.015773
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -20.614
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: 1
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -215.994291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.994291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.040757 (E_RNA)
where:
Base-Base interactions energy: -132.877
where: short stacking energy: -63.397
Base-Backbone interact. energy: -0.249
local terms energy: -82.914511
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -19.074
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -194.302064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.302064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.485625 (E_RNA)
where:
Base-Base interactions energy: -121.095
where: short stacking energy: -63.262
Base-Backbone interact. energy: -0.010
local terms energy: -73.380767
where:
bonds (distance) C4'-P energy: -14.711
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -14.732
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -176.011722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.011722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.016758 (E_RNA)
where:
Base-Base interactions energy: -112.637
where: short stacking energy: -49.503
Base-Backbone interact. energy: -0.881
local terms energy: -62.498738
where:
bonds (distance) C4'-P energy: -9.778
bonds (distance) P-C4' energy: -13.643
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -13.634
tors. eta vs tors. theta energy: -9.523
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -196.867350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.867350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.888445 (E_RNA)
where:
Base-Base interactions energy: -123.788
where: short stacking energy: -58.641
Base-Backbone interact. energy: -1.205
local terms energy: -71.895525
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -13.817
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -11.995
tors. eta vs tors. theta energy: -12.388
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: 8
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -179.448549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.555972 (E_RNA)
where:
Base-Base interactions energy: -114.081
where: short stacking energy: -50.805
Base-Backbone interact. energy: -0.013
local terms energy: -65.461621
where:
bonds (distance) C4'-P energy: -10.472
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -12.186
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -11.011
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -162.600867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.600867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.689436 (E_RNA)
where:
Base-Base interactions energy: -105.650
where: short stacking energy: -45.974
Base-Backbone interact. energy: -0.046
local terms energy: -56.993488
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -14.233
flat angles C4'-P-C4' energy: -13.126
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -5.336
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: 1, replica: 2
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -244.408905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.408905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.434126 (E_RNA)
where:
Base-Base interactions energy: -161.987
where: short stacking energy: -75.664
Base-Backbone interact. energy: 0.298
local terms energy: -82.744837
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: -9.825
tors. eta vs tors. theta energy: -17.333
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: 3
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -253.004558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.004558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.100066 (E_RNA)
where:
Base-Base interactions energy: -164.854
where: short stacking energy: -79.810
Base-Backbone interact. energy: -0.726
local terms energy: -87.519995
where:
bonds (distance) C4'-P energy: -16.531
bonds (distance) P-C4' energy: -13.857
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -14.191
tors. eta vs tors. theta energy: -25.230
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -216.756110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.756110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.779066 (E_RNA)
where:
Base-Base interactions energy: -130.579
where: short stacking energy: -62.997
Base-Backbone interact. energy: -0.195
local terms energy: -86.005918
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -17.133
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -21.990
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: 6
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -202.406586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.406586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.478398 (E_RNA)
where:
Base-Base interactions energy: -132.094
where: short stacking energy: -61.192
Base-Backbone interact. energy: -0.290
local terms energy: -70.094412
where:
bonds (distance) C4'-P energy: -13.149
bonds (distance) P-C4' energy: -15.156
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -13.139
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: 5
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -180.728681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.728681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.768601 (E_RNA)
where:
Base-Base interactions energy: -113.982
where: short stacking energy: -52.103
Base-Backbone interact. energy: -0.256
local terms energy: -66.530420
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -4.728
tors. eta vs tors. theta energy: -11.357
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -198.042338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.042338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.054263 (E_RNA)
where:
Base-Base interactions energy: -127.564
where: short stacking energy: -58.341
Base-Backbone interact. energy: -0.016
local terms energy: -70.474352
where:
bonds (distance) C4'-P energy: -13.149
bonds (distance) P-C4' energy: -13.896
flat angles C4'-P-C4' energy: -17.417
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -13.926
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: 7, replica: 4
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -176.233811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.357335 (E_RNA)
where:
Base-Base interactions energy: -113.497
where: short stacking energy: -55.907
Base-Backbone interact. energy: -0.165
local terms energy: -62.695269
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -8.435
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -9.542
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: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -155.816348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.816348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.019950 (E_RNA)
where:
Base-Base interactions energy: -105.854
where: short stacking energy: -42.605
Base-Backbone interact. energy: -0.397
local terms energy: -49.769085
where:
bonds (distance) C4'-P energy: -9.906
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -8.275
flat angles P-C4'-P energy: -6.387
tors. eta vs tors. theta energy: -5.269
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: 2
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -244.747826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.747826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.841384 (E_RNA)
where:
Base-Base interactions energy: -153.541
where: short stacking energy: -81.210
Base-Backbone interact. energy: -0.048
local terms energy: -91.252849
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -16.174
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -22.730
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -239.429260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.429260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.510557 (E_RNA)
where:
Base-Base interactions energy: -144.766
where: short stacking energy: -72.814
Base-Backbone interact. energy: -0.314
local terms energy: -94.430783
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -24.706
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: 3
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -243.324875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.324875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.349005 (E_RNA)
where:
Base-Base interactions energy: -155.798
where: short stacking energy: -81.202
Base-Backbone interact. energy: -0.100
local terms energy: -87.451731
where:
bonds (distance) C4'-P energy: -13.704
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -24.595
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: 4, replica: 6
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -204.575953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.575953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.661229 (E_RNA)
where:
Base-Base interactions energy: -134.857
where: short stacking energy: -60.773
Base-Backbone interact. energy: -0.873
local terms energy: -68.930984
where:
bonds (distance) C4'-P energy: -15.362
bonds (distance) P-C4' energy: -13.116
flat angles C4'-P-C4' energy: -13.423
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -15.070
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: 295
Temperature: 1.157143
Total energy: -178.290552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.290552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.657560 (E_RNA)
where:
Base-Base interactions energy: -117.813
where: short stacking energy: -56.093
Base-Backbone interact. energy: -0.100
local terms energy: -60.743930
where:
bonds (distance) C4'-P energy: -11.556
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -10.770
flat angles P-C4'-P energy: -9.755
tors. eta vs tors. theta energy: -10.128
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -174.884788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.884788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.201704 (E_RNA)
where:
Base-Base interactions energy: -105.094
where: short stacking energy: -44.345
Base-Backbone interact. energy: -0.601
local terms energy: -69.507304
where:
bonds (distance) C4'-P energy: -12.727
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -4.670
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: 4
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -193.144073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.144073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.167636 (E_RNA)
where:
Base-Base interactions energy: -124.453
where: short stacking energy: -57.256
Base-Backbone interact. energy: -0.836
local terms energy: -67.878051
where:
bonds (distance) C4'-P energy: -12.700
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -11.091
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: 8, replica: 8
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -168.148577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.148577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.332735 (E_RNA)
where:
Base-Base interactions energy: -110.367
where: short stacking energy: -46.868
Base-Backbone interact. energy: 1.623
local terms energy: -59.588884
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -7.635
tors. eta vs tors. theta energy: -8.729
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: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -246.297560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.297560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.297560 (E_RNA)
where:
Base-Base interactions energy: -151.445
where: short stacking energy: -82.477
Base-Backbone interact. energy: -0.019
local terms energy: -94.832844
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -23.594
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: 2
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -245.897588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.897588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.200346 (E_RNA)
where:
Base-Base interactions energy: -156.356
where: short stacking energy: -82.895
Base-Backbone interact. energy: -0.162
local terms energy: -89.682022
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -23.464
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -237.890220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.890220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.992145 (E_RNA)
where:
Base-Base interactions energy: -150.678
where: short stacking energy: -78.377
Base-Backbone interact. energy: -0.042
local terms energy: -87.272542
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -25.185
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: 6
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -191.969899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.969899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.105720 (E_RNA)
where:
Base-Base interactions energy: -124.594
where: short stacking energy: -49.639
Base-Backbone interact. energy: -1.382
local terms energy: -66.129114
where:
bonds (distance) C4'-P energy: -14.390
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -14.398
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -9.313
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: 296
Temperature: 1.157143
Total energy: -179.626718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.626718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.804804 (E_RNA)
where:
Base-Base interactions energy: -114.528
where: short stacking energy: -44.570
Base-Backbone interact. energy: -0.444
local terms energy: -64.832375
where:
bonds (distance) C4'-P energy: -16.935
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -18.156
flat angles P-C4'-P energy: -7.204
tors. eta vs tors. theta energy: -4.979
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: 5
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -183.086940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.086940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.171224 (E_RNA)
where:
Base-Base interactions energy: -116.488
where: short stacking energy: -56.280
Base-Backbone interact. energy: -0.732
local terms energy: -65.950723
where:
bonds (distance) C4'-P energy: -9.171
bonds (distance) P-C4' energy: -17.303
flat angles C4'-P-C4' energy: -18.249
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -11.983
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: 296
Temperature: 1.285714
Total energy: -188.771262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.771262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.075091 (E_RNA)
where:
Base-Base interactions energy: -119.732
where: short stacking energy: -53.867
Base-Backbone interact. energy: -0.392
local terms energy: -68.951298
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -15.078
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -11.606
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: 296
Temperature: 1.350000
Total energy: -185.502060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.502060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.542428 (E_RNA)
where:
Base-Base interactions energy: -113.628
where: short stacking energy: -51.590
Base-Backbone interact. energy: -0.513
local terms energy: -71.401005
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -16.269
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -12.748
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -229.816086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.816086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.824313 (E_RNA)
where:
Base-Base interactions energy: -142.123
where: short stacking energy: -73.592
Base-Backbone interact. energy: -0.210
local terms energy: -87.490575
where:
bonds (distance) C4'-P energy: -11.819
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -20.931
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -22.637
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -238.446798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.446798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.498207 (E_RNA)
where:
Base-Base interactions energy: -159.760
where: short stacking energy: -79.174
Base-Backbone interact. energy: 1.932
local terms energy: -80.669876
where:
bonds (distance) C4'-P energy: -11.182
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -17.375
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -20.214
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: 3
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -235.600062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.600062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.600062 (E_RNA)
where:
Base-Base interactions energy: -157.990
where: short stacking energy: -79.142
Base-Backbone interact. energy: -0.087
local terms energy: -77.522802
where:
bonds (distance) C4'-P energy: -6.907
bonds (distance) P-C4' energy: -17.600
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -23.239
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: 7
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -198.093336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.176368 (E_RNA)
where:
Base-Base interactions energy: -134.293
where: short stacking energy: -58.176
Base-Backbone interact. energy: -0.865
local terms energy: -63.018765
where:
bonds (distance) C4'-P energy: -14.160
bonds (distance) P-C4' energy: -11.967
flat angles C4'-P-C4' energy: -16.481
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -8.603
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -187.275450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.275450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.282458 (E_RNA)
where:
Base-Base interactions energy: -114.421
where: short stacking energy: -43.870
Base-Backbone interact. energy: -0.466
local terms energy: -72.395258
where:
bonds (distance) C4'-P energy: -17.891
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -15.250
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -7.689
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -202.612414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.612414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.747526 (E_RNA)
where:
Base-Base interactions energy: -132.384
where: short stacking energy: -54.889
Base-Backbone interact. energy: -0.071
local terms energy: -70.292501
where:
bonds (distance) C4'-P energy: -15.633
bonds (distance) P-C4' energy: -19.578
flat angles C4'-P-C4' energy: -15.026
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -8.641
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -184.535464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.535464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.661485 (E_RNA)
where:
Base-Base interactions energy: -127.444
where: short stacking energy: -56.053
Base-Backbone interact. energy: -0.144
local terms energy: -57.073790
where:
bonds (distance) C4'-P energy: -11.709
bonds (distance) P-C4' energy: -9.082
flat angles C4'-P-C4' energy: -14.235
flat angles P-C4'-P energy: -8.157
tors. eta vs tors. theta energy: -13.891
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: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -165.609846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.609846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.617078 (E_RNA)
where:
Base-Base interactions energy: -106.968
where: short stacking energy: -40.405
Base-Backbone interact. energy: 1.397
local terms energy: -60.045970
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -9.260
tors. eta vs tors. theta energy: -2.766
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -256.190866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.190866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.250960 (E_RNA)
where:
Base-Base interactions energy: -170.191
where: short stacking energy: -82.277
Base-Backbone interact. energy: -0.279
local terms energy: -85.780783
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -18.209
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -19.743
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: 298
Temperature: 0.964286
Total energy: -230.820803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.820803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.820803 (E_RNA)
where:
Base-Base interactions energy: -151.834
where: short stacking energy: -74.250
Base-Backbone interact. energy: -0.039
local terms energy: -78.947992
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -15.235
flat angles P-C4'-P energy: -10.087
tors. eta vs tors. theta energy: -17.037
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: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -196.763452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.763452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.062839 (E_RNA)
where:
Base-Base interactions energy: -127.808
where: short stacking energy: -60.019
Base-Backbone interact. energy: -1.123
local terms energy: -68.131231
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -13.853
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -12.487
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -230.254007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.254007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.260212 (E_RNA)
where:
Base-Base interactions energy: -146.065
where: short stacking energy: -73.476
Base-Backbone interact. energy: -2.982
local terms energy: -81.213297
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -17.580
flat angles C4'-P-C4' energy: -12.791
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -20.486
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: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -202.973226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.973226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.242335 (E_RNA)
where:
Base-Base interactions energy: -144.253
where: short stacking energy: -56.380
Base-Backbone interact. energy: -0.273
local terms energy: -58.716291
where:
bonds (distance) C4'-P energy: -11.435
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -7.373
flat angles P-C4'-P energy: -9.677
tors. eta vs tors. theta energy: -12.462
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -184.416752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.416752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.571944 (E_RNA)
where:
Base-Base interactions energy: -124.974
where: short stacking energy: -57.711
Base-Backbone interact. energy: -0.246
local terms energy: -59.352248
where:
bonds (distance) C4'-P energy: -10.343
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -12.254
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -10.447
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -188.304983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.304983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.589773 (E_RNA)
where:
Base-Base interactions energy: -128.677
where: short stacking energy: -59.796
Base-Backbone interact. energy: -0.679
local terms energy: -59.233491
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -12.861
flat angles C4'-P-C4' energy: -11.366
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -11.389
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -158.355861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.355861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.458635 (E_RNA)
where:
Base-Base interactions energy: -105.318
where: short stacking energy: -45.122
Base-Backbone interact. energy: 0.341
local terms energy: -53.481695
where:
bonds (distance) C4'-P energy: -11.392
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -10.508
flat angles P-C4'-P energy: -7.364
tors. eta vs tors. theta energy: -7.052
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: 1, replica: 2
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -254.630952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.766145 (E_RNA)
where:
Base-Base interactions energy: -175.792
where: short stacking energy: -79.136
Base-Backbone interact. energy: -0.431
local terms energy: -78.543749
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -18.131
flat angles P-C4'-P energy: -5.883
tors. eta vs tors. theta energy: -21.999
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: 1
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -227.134714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.206544 (E_RNA)
where:
Base-Base interactions energy: -144.722
where: short stacking energy: -71.693
Base-Backbone interact. energy: -0.168
local terms energy: -82.316878
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -16.283
flat angles C4'-P-C4' energy: -13.601
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -23.357
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: 299
Temperature: 1.028571
Total energy: -194.898717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.907688 (E_RNA)
where:
Base-Base interactions energy: -124.999
where: short stacking energy: -56.590
Base-Backbone interact. energy: 5.566
local terms energy: -75.474951
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -16.306
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -9.709
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -233.004811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.004811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.009643 (E_RNA)
where:
Base-Base interactions energy: -155.123
where: short stacking energy: -74.680
Base-Backbone interact. energy: -1.238
local terms energy: -76.648206
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -12.143
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -20.474
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -189.706794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.706794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.786181 (E_RNA)
where:
Base-Base interactions energy: -125.482
where: short stacking energy: -54.839
Base-Backbone interact. energy: -0.883
local terms energy: -63.420750
where:
bonds (distance) C4'-P energy: -8.893
bonds (distance) P-C4' energy: -10.409
flat angles C4'-P-C4' energy: -16.592
flat angles P-C4'-P energy: -14.838
tors. eta vs tors. theta energy: -12.689
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: 6
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -203.313623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.313623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.355607 (E_RNA)
where:
Base-Base interactions energy: -131.178
where: short stacking energy: -59.804
Base-Backbone interact. energy: -0.128
local terms energy: -72.050145
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: -10.918
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: 7, replica: 5
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -177.651150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.651150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.779805 (E_RNA)
where:
Base-Base interactions energy: -117.233
where: short stacking energy: -57.941
Base-Backbone interact. energy: -0.262
local terms energy: -60.284849
where:
bonds (distance) C4'-P energy: -12.520
bonds (distance) P-C4' energy: -9.963
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -10.164
tors. eta vs tors. theta energy: -11.785
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: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -161.109768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.109768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.351892 (E_RNA)
where:
Base-Base interactions energy: -106.494
where: short stacking energy: -40.573
Base-Backbone interact. energy: -0.109
local terms energy: -54.749110
where:
bonds (distance) C4'-P energy: -6.770
bonds (distance) P-C4' energy: -16.981
flat angles C4'-P-C4' energy: -10.890
flat angles P-C4'-P energy: -11.130
tors. eta vs tors. theta energy: -8.978
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: 2
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -252.045622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.045622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.093630 (E_RNA)
where:
Base-Base interactions energy: -166.116
where: short stacking energy: -77.358
Base-Backbone interact. energy: -0.021
local terms energy: -85.956203
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -16.048
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -21.545
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -229.523950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.605960 (E_RNA)
where:
Base-Base interactions energy: -146.884
where: short stacking energy: -71.859
Base-Backbone interact. energy: -0.006
local terms energy: -82.715926
where:
bonds (distance) C4'-P energy: -17.483
bonds (distance) P-C4' energy: -16.396
flat angles C4'-P-C4' energy: -20.654
flat angles P-C4'-P energy: -9.227
tors. eta vs tors. theta energy: -18.955
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: 3
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -231.897934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.897934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.005635 (E_RNA)
where:
Base-Base interactions energy: -144.515
where: short stacking energy: -65.813
Base-Backbone interact. energy: -0.080
local terms energy: -87.410862
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -21.027
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: 7
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -186.368833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.368833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.410502 (E_RNA)
where:
Base-Base interactions energy: -116.477
where: short stacking energy: -56.536
Base-Backbone interact. energy: -0.124
local terms energy: -69.809454
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -16.747
flat angles P-C4'-P energy: -9.803
tors. eta vs tors. theta energy: -8.655
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: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -189.147187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.147187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.165745 (E_RNA)
where:
Base-Base interactions energy: -130.770
where: short stacking energy: -57.187
Base-Backbone interact. energy: -0.436
local terms energy: -57.960017
where:
bonds (distance) C4'-P energy: -9.109
bonds (distance) P-C4' energy: -14.048
flat angles C4'-P-C4' energy: -15.596
flat angles P-C4'-P energy: -6.554
tors. eta vs tors. theta energy: -12.652
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: 8
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -175.250378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.250378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.475928 (E_RNA)
where:
Base-Base interactions energy: -119.491
where: short stacking energy: -55.268
Base-Backbone interact. energy: -0.184
local terms energy: -55.800660
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -9.559
flat angles C4'-P-C4' energy: -12.081
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -6.226
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -184.550531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.550531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.559879 (E_RNA)
where:
Base-Base interactions energy: -121.043
where: short stacking energy: -55.301
Base-Backbone interact. energy: -0.301
local terms energy: -63.215792
where:
bonds (distance) C4'-P energy: -13.860
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -8.677
tors. eta vs tors. theta energy: -9.940
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -167.796064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.796064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.812569 (E_RNA)
where:
Base-Base interactions energy: -111.212
where: short stacking energy: -43.465
Base-Backbone interact. energy: 0.840
local terms energy: -57.440504
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -11.466
flat angles P-C4'-P energy: -2.667
tors. eta vs tors. theta energy: -9.360
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -250.067209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.067209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.067209 (E_RNA)
where:
Base-Base interactions energy: -163.971
where: short stacking energy: -75.174
Base-Backbone interact. energy: -0.055
local terms energy: -86.040780
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -20.316
flat angles P-C4'-P energy: -14.467
tors. eta vs tors. theta energy: -21.762
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: 3
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -238.584444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.584444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.627077 (E_RNA)
where:
Base-Base interactions energy: -156.157
where: short stacking energy: -72.646
Base-Backbone interact. energy: -0.552
local terms energy: -81.918120
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -14.536
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -9.328
tors. eta vs tors. theta energy: -24.300
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: 1
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -210.032897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.327659 (E_RNA)
where:
Base-Base interactions energy: -125.538
where: short stacking energy: -58.621
Base-Backbone interact. energy: -0.016
local terms energy: -84.773328
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -21.914
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -184.925742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.925742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.141794 (E_RNA)
where:
Base-Base interactions energy: -109.044
where: short stacking energy: -53.062
Base-Backbone interact. energy: -0.082
local terms energy: -76.015753
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -19.090
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -13.777
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: 6
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -196.523724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.523724 (E_RNA)
where:
Base-Base interactions energy: -119.144
where: short stacking energy: -58.130
Base-Backbone interact. energy: -0.007
local terms energy: -77.372399
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -15.979
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -14.724
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: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -177.148458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.301895 (E_RNA)
where:
Base-Base interactions energy: -121.818
where: short stacking energy: -53.112
Base-Backbone interact. energy: -0.149
local terms energy: -55.334789
where:
bonds (distance) C4'-P energy: -8.824
bonds (distance) P-C4' energy: -13.941
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -6.029
tors. eta vs tors. theta energy: -9.604
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -166.186594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.288162 (E_RNA)
where:
Base-Base interactions energy: -101.739
where: short stacking energy: -44.510
Base-Backbone interact. energy: -0.331
local terms energy: -64.218748
where:
bonds (distance) C4'-P energy: -15.066
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -14.550
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -4.637
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -155.737204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.737204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.829601 (E_RNA)
where:
Base-Base interactions energy: -106.013
where: short stacking energy: -43.090
Base-Backbone interact. energy: -0.021
local terms energy: -49.795391
where:
bonds (distance) C4'-P energy: -13.269
bonds (distance) P-C4' energy: -7.738
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -10.937
tors. eta vs tors. theta energy: -9.548
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: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -258.266399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.266399 (E_RNA)
where:
Base-Base interactions energy: -166.381
where: short stacking energy: -84.037
Base-Backbone interact. energy: -0.125
local terms energy: -91.760035
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -8.579
tors. eta vs tors. theta energy: -26.895
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: 2
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -230.556104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.556104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.677089 (E_RNA)
where:
Base-Base interactions energy: -150.250
where: short stacking energy: -67.115
Base-Backbone interact. energy: -0.498
local terms energy: -79.929399
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -17.313
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -18.478
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -204.072540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.101035 (E_RNA)
where:
Base-Base interactions energy: -135.079
where: short stacking energy: -62.689
Base-Backbone interact. energy: -0.147
local terms energy: -68.874464
where:
bonds (distance) C4'-P energy: -15.634
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -5.379
tors. eta vs tors. theta energy: -12.584
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -191.706365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.706365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.741097 (E_RNA)
where:
Base-Base interactions energy: -121.301
where: short stacking energy: -55.768
Base-Backbone interact. energy: -0.184
local terms energy: -70.255887
where:
bonds (distance) C4'-P energy: -12.560
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -11.267
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: 5, replica: 6
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -196.206277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.206277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.226550 (E_RNA)
where:
Base-Base interactions energy: -125.240
where: short stacking energy: -62.399
Base-Backbone interact. energy: -0.060
local terms energy: -70.926285
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -16.243
flat angles P-C4'-P energy: -4.983
tors. eta vs tors. theta energy: -17.471
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: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -189.480665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.480665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.594899 (E_RNA)
where:
Base-Base interactions energy: -119.366
where: short stacking energy: -56.869
Base-Backbone interact. energy: -0.601
local terms energy: -69.627589
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -19.087
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: -14.936
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: 4
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -185.653534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.653534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.653534 (E_RNA)
where:
Base-Base interactions energy: -124.357
where: short stacking energy: -60.452
Base-Backbone interact. energy: 0.194
local terms energy: -61.489881
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -11.544
flat angles C4'-P-C4' energy: -12.819
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -13.019
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: 8, replica: 8
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -161.132385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.132385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.236896 (E_RNA)
where:
Base-Base interactions energy: -106.370
where: short stacking energy: -46.587
Base-Backbone interact. energy: -0.233
local terms energy: -54.634026
where:
bonds (distance) C4'-P energy: -10.356
bonds (distance) P-C4' energy: -15.524
flat angles C4'-P-C4' energy: -13.869
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -3.320
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: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -245.981475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.981475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.981475 (E_RNA)
where:
Base-Base interactions energy: -166.120
where: short stacking energy: -77.964
Base-Backbone interact. energy: -0.593
local terms energy: -79.268197
where:
bonds (distance) C4'-P energy: -9.606
bonds (distance) P-C4' energy: -16.406
flat angles C4'-P-C4' energy: -14.249
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -24.062
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: 2
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -230.527405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.578403 (E_RNA)
where:
Base-Base interactions energy: -157.416
where: short stacking energy: -66.412
Base-Backbone interact. energy: -0.208
local terms energy: -72.954720
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -19.522
flat angles C4'-P-C4' energy: -13.408
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -16.417
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: 1
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -202.208039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.208039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.208039 (E_RNA)
where:
Base-Base interactions energy: -138.385
where: short stacking energy: -65.688
Base-Backbone interact. energy: 1.447
local terms energy: -65.269458
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -14.609
flat angles P-C4'-P energy: -7.084
tors. eta vs tors. theta energy: -11.180
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: 6
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -194.802099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.802099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.870313 (E_RNA)
where:
Base-Base interactions energy: -119.596
where: short stacking energy: -55.867
Base-Backbone interact. energy: 0.643
local terms energy: -75.917334
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -14.302
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -177.904556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.002894 (E_RNA)
where:
Base-Base interactions energy: -106.259
where: short stacking energy: -38.723
Base-Backbone interact. energy: -0.346
local terms energy: -71.398383
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -13.105
tors. eta vs tors. theta energy: 0.060
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -187.609575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.609575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.926446 (E_RNA)
where:
Base-Base interactions energy: -117.932
where: short stacking energy: -55.952
Base-Backbone interact. energy: -0.103
local terms energy: -69.890795
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -15.639
flat angles P-C4'-P energy: -3.336
tors. eta vs tors. theta energy: -14.690
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: 5
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -177.490548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.490548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.808076 (E_RNA)
where:
Base-Base interactions energy: -107.565
where: short stacking energy: -57.867
Base-Backbone interact. energy: 0.577
local terms energy: -70.820317
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -12.411
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: -11.917
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: 8
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -168.881693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.137885 (E_RNA)
where:
Base-Base interactions energy: -117.684
where: short stacking energy: -46.190
Base-Backbone interact. energy: 1.297
local terms energy: -52.750964
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -12.067
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -4.453
tors. eta vs tors. theta energy: -10.937
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: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -248.193393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.193393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.253498 (E_RNA)
where:
Base-Base interactions energy: -161.393
where: short stacking energy: -78.959
Base-Backbone interact. energy: -0.004
local terms energy: -86.856700
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -10.366
tors. eta vs tors. theta energy: -21.962
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: 2
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -233.138134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.138134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.138134 (E_RNA)
where:
Base-Base interactions energy: -161.246
where: short stacking energy: -67.345
Base-Backbone interact. energy: -0.065
local terms energy: -71.826729
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -14.075
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: 3, replica: 1
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -199.545622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.547433 (E_RNA)
where:
Base-Base interactions energy: -128.719
where: short stacking energy: -53.316
Base-Backbone interact. energy: -0.356
local terms energy: -70.472066
where:
bonds (distance) C4'-P energy: -11.370
bonds (distance) P-C4' energy: -17.461
flat angles C4'-P-C4' energy: -18.051
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -11.163
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: 4, replica: 6
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -192.207989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.207989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.293145 (E_RNA)
where:
Base-Base interactions energy: -120.905
where: short stacking energy: -57.554
Base-Backbone interact. energy: -0.421
local terms energy: -70.967369
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -15.836
flat angles P-C4'-P energy: -7.093
tors. eta vs tors. theta energy: -12.536
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: 4
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -200.100562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.100562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.402860 (E_RNA)
where:
Base-Base interactions energy: -128.537
where: short stacking energy: -67.060
Base-Backbone interact. energy: -0.179
local terms energy: -71.687050
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -14.228
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -8.043
tors. eta vs tors. theta energy: -17.915
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: 7
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -172.817066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.817066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.987517 (E_RNA)
where:
Base-Base interactions energy: -112.961
where: short stacking energy: -51.912
Base-Backbone interact. energy: -0.209
local terms energy: -59.817599
where:
bonds (distance) C4'-P energy: -11.207
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -12.629
flat angles P-C4'-P energy: -9.194
tors. eta vs tors. theta energy: -9.336
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: 304
Temperature: 1.285714
Total energy: -182.172928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.172928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.365429 (E_RNA)
where:
Base-Base interactions energy: -114.738
where: short stacking energy: -52.885
Base-Backbone interact. energy: -0.533
local terms energy: -67.094288
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -12.712
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: -10.425
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: 8, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -168.515737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.561025 (E_RNA)
where:
Base-Base interactions energy: -106.325
where: short stacking energy: -46.095
Base-Backbone interact. energy: -0.188
local terms energy: -62.048004
where:
bonds (distance) C4'-P energy: -12.847
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -6.573
tors. eta vs tors. theta energy: -9.343
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: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -249.861729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.861729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.924321 (E_RNA)
where:
Base-Base interactions energy: -163.266
where: short stacking energy: -84.182
Base-Backbone interact. energy: -0.000
local terms energy: -86.657749
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -21.286
flat angles P-C4'-P energy: -7.454
tors. eta vs tors. theta energy: -22.473
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: 2
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -246.800600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.851554 (E_RNA)
where:
Base-Base interactions energy: -159.701
where: short stacking energy: -66.470
Base-Backbone interact. energy: -0.100
local terms energy: -87.050885
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -19.991
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: 1
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -205.299066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.299066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.439559 (E_RNA)
where:
Base-Base interactions energy: -130.451
where: short stacking energy: -58.108
Base-Backbone interact. energy: -0.359
local terms energy: -74.630067
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -8.516
tors. eta vs tors. theta energy: -12.231
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -203.630339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.630339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.739851 (E_RNA)
where:
Base-Base interactions energy: -129.995
where: short stacking energy: -55.357
Base-Backbone interact. energy: -0.038
local terms energy: -73.706061
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -12.333
tors. eta vs tors. theta energy: -13.732
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: 6
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -182.941736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.941736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.980741 (E_RNA)
where:
Base-Base interactions energy: -112.402
where: short stacking energy: -45.714
Base-Backbone interact. energy: -0.629
local terms energy: -69.950583
where:
bonds (distance) C4'-P energy: -12.946
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -16.940
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -11.404
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -188.286626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.399064 (E_RNA)
where:
Base-Base interactions energy: -119.928
where: short stacking energy: -56.087
Base-Backbone interact. energy: -0.094
local terms energy: -68.377143
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -14.662
flat angles P-C4'-P energy: -8.045
tors. eta vs tors. theta energy: -11.222
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -168.743920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.743920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.752775 (E_RNA)
where:
Base-Base interactions energy: -98.368
where: short stacking energy: -40.954
Base-Backbone interact. energy: -0.125
local terms energy: -70.259782
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -17.006
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -8.186
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -156.169047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.169047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.630078 (E_RNA)
where:
Base-Base interactions energy: -96.492
where: short stacking energy: -42.501
Base-Backbone interact. energy: -0.109
local terms energy: -60.028511
where:
bonds (distance) C4'-P energy: -12.566
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -10.230
flat angles P-C4'-P energy: -7.365
tors. eta vs tors. theta energy: -10.393
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -266.875218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.875218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.883380 (E_RNA)
where:
Base-Base interactions energy: -173.525
where: short stacking energy: -80.797
Base-Backbone interact. energy: -0.151
local terms energy: -93.207335
where:
bonds (distance) C4'-P energy: -18.501
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -16.903
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -27.726
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -255.229322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.229322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.251327 (E_RNA)
where:
Base-Base interactions energy: -169.646
where: short stacking energy: -73.587
Base-Backbone interact. energy: -0.169
local terms energy: -85.437102
where:
bonds (distance) C4'-P energy: -16.506
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -17.811
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -19.631
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -227.561605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.577962 (E_RNA)
where:
Base-Base interactions energy: -145.322
where: short stacking energy: -67.877
Base-Backbone interact. energy: -0.182
local terms energy: -82.074633
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -20.046
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -17.496
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: 1
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -195.280471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.280471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.484004 (E_RNA)
where:
Base-Base interactions energy: -132.159
where: short stacking energy: -56.940
Base-Backbone interact. energy: 1.637
local terms energy: -64.961766
where:
bonds (distance) C4'-P energy: -11.640
bonds (distance) P-C4' energy: -14.285
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -12.289
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: 8
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -197.394187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.568685 (E_RNA)
where:
Base-Base interactions energy: -123.019
where: short stacking energy: -59.068
Base-Backbone interact. energy: -0.240
local terms energy: -74.309476
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -14.385
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -13.522
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: 6
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -180.707906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.707906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.930761 (E_RNA)
where:
Base-Base interactions energy: -115.774
where: short stacking energy: -53.532
Base-Backbone interact. energy: -0.627
local terms energy: -64.529795
where:
bonds (distance) C4'-P energy: -8.922
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -10.910
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: 7
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -169.910694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.910694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.974868 (E_RNA)
where:
Base-Base interactions energy: -107.215
where: short stacking energy: -47.275
Base-Backbone interact. energy: -0.176
local terms energy: -62.583942
where:
bonds (distance) C4'-P energy: -17.098
bonds (distance) P-C4' energy: -14.430
flat angles C4'-P-C4' energy: -13.966
flat angles P-C4'-P energy: -6.901
tors. eta vs tors. theta energy: -10.188
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: 8, replica: 5
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -160.293822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.293822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.317328 (E_RNA)
where:
Base-Base interactions energy: -114.527
where: short stacking energy: -47.689
Base-Backbone interact. energy: -0.115
local terms energy: -45.674738
where:
bonds (distance) C4'-P energy: -10.181
bonds (distance) P-C4' energy: -9.316
flat angles C4'-P-C4' energy: -12.249
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: -4.510
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: 1, replica: 3
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -252.444272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.444272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.509062 (E_RNA)
where:
Base-Base interactions energy: -161.653
where: short stacking energy: -77.659
Base-Backbone interact. energy: -0.000
local terms energy: -90.855713
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -16.387
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -25.779
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -234.429359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.429359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.461385 (E_RNA)
where:
Base-Base interactions energy: -167.560
where: short stacking energy: -74.264
Base-Backbone interact. energy: -0.308
local terms energy: -66.593716
where:
bonds (distance) C4'-P energy: -12.840
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -12.292
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -16.055
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -212.435563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.435563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.435563 (E_RNA)
where:
Base-Base interactions energy: -135.725
where: short stacking energy: -63.921
Base-Backbone interact. energy: -0.206
local terms energy: -76.505072
where:
bonds (distance) C4'-P energy: -14.325
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -17.281
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -13.768
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: 8
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -187.126036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.126036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.156639 (E_RNA)
where:
Base-Base interactions energy: -123.596
where: short stacking energy: -53.054
Base-Backbone interact. energy: -0.618
local terms energy: -62.942096
where:
bonds (distance) C4'-P energy: -12.814
bonds (distance) P-C4' energy: -13.054
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -13.407
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: 5, replica: 1
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -199.906160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.034948 (E_RNA)
where:
Base-Base interactions energy: -129.930
where: short stacking energy: -57.009
Base-Backbone interact. energy: -0.320
local terms energy: -69.784801
where:
bonds (distance) C4'-P energy: -12.537
bonds (distance) P-C4' energy: -16.973
flat angles C4'-P-C4' energy: -18.446
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -11.575
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: 6
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -193.053325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.053325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.053325 (E_RNA)
where:
Base-Base interactions energy: -122.797
where: short stacking energy: -54.989
Base-Backbone interact. energy: -1.375
local terms energy: -68.881059
where:
bonds (distance) C4'-P energy: -15.497
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -12.154
flat angles P-C4'-P energy: -5.819
tors. eta vs tors. theta energy: -15.428
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: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -183.356341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.356341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.566851 (E_RNA)
where:
Base-Base interactions energy: -125.869
where: short stacking energy: -57.090
Base-Backbone interact. energy: -0.345
local terms energy: -57.352830
where:
bonds (distance) C4'-P energy: -16.471
bonds (distance) P-C4' energy: -12.244
flat angles C4'-P-C4' energy: -13.377
flat angles P-C4'-P energy: -2.894
tors. eta vs tors. theta energy: -12.367
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: 5
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -169.279208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.279208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.640406 (E_RNA)
where:
Base-Base interactions energy: -109.648
where: short stacking energy: -44.941
Base-Backbone interact. energy: -0.112
local terms energy: -59.880207
where:
bonds (distance) C4'-P energy: -10.714
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -16.035
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -10.247
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: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -262.764964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.835317 (E_RNA)
where:
Base-Base interactions energy: -173.383
where: short stacking energy: -85.629
Base-Backbone interact. energy: -0.159
local terms energy: -89.293785
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -26.947
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: 2
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -233.293778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.293778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.310068 (E_RNA)
where:
Base-Base interactions energy: -144.929
where: short stacking energy: -74.991
Base-Backbone interact. energy: -0.174
local terms energy: -88.206708
where:
bonds (distance) C4'-P energy: -15.901
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -17.222
flat angles P-C4'-P energy: -10.994
tors. eta vs tors. theta energy: -23.875
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: 4
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -206.598620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.598620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.598620 (E_RNA)
where:
Base-Base interactions energy: -136.864
where: short stacking energy: -63.361
Base-Backbone interact. energy: -0.259
local terms energy: -69.474968
where:
bonds (distance) C4'-P energy: -11.345
bonds (distance) P-C4' energy: -14.103
flat angles C4'-P-C4' energy: -16.591
flat angles P-C4'-P energy: -12.728
tors. eta vs tors. theta energy: -14.708
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: 8
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -203.612162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.612162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.612162 (E_RNA)
where:
Base-Base interactions energy: -129.501
where: short stacking energy: -56.323
Base-Backbone interact. energy: -0.235
local terms energy: -73.876629
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -16.365
flat angles C4'-P-C4' energy: -12.583
flat angles P-C4'-P energy: -14.234
tors. eta vs tors. theta energy: -14.257
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: 5, replica: 1
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -206.669089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.669089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.783480 (E_RNA)
where:
Base-Base interactions energy: -138.599
where: short stacking energy: -66.841
Base-Backbone interact. energy: -0.675
local terms energy: -67.509398
where:
bonds (distance) C4'-P energy: -13.870
bonds (distance) P-C4' energy: -14.017
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -7.197
tors. eta vs tors. theta energy: -13.296
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -184.846680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.846680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.872674 (E_RNA)
where:
Base-Base interactions energy: -126.905
where: short stacking energy: -55.985
Base-Backbone interact. energy: -0.710
local terms energy: -57.257482
where:
bonds (distance) C4'-P energy: -14.184
bonds (distance) P-C4' energy: -11.519
flat angles C4'-P-C4' energy: -13.809
flat angles P-C4'-P energy: -4.704
tors. eta vs tors. theta energy: -13.041
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: 7, replica: 5
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -170.613726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.956706 (E_RNA)
where:
Base-Base interactions energy: -105.028
where: short stacking energy: -44.490
Base-Backbone interact. energy: -0.258
local terms energy: -65.670564
where:
bonds (distance) C4'-P energy: -14.495
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -10.091
flat angles P-C4'-P energy: -12.070
tors. eta vs tors. theta energy: -11.025
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: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -160.954177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.954177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.166064 (E_RNA)
where:
Base-Base interactions energy: -106.397
where: short stacking energy: -47.816
Base-Backbone interact. energy: -0.312
local terms energy: -54.457390
where:
bonds (distance) C4'-P energy: -11.504
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -13.127
flat angles P-C4'-P energy: -9.519
tors. eta vs tors. theta energy: -4.181
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: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -255.458909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.618518 (E_RNA)
where:
Base-Base interactions energy: -163.923
where: short stacking energy: -74.772
Base-Backbone interact. energy: -0.028
local terms energy: -91.668065
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -14.593
tors. eta vs tors. theta energy: -21.424
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -230.604787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.604787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.643985 (E_RNA)
where:
Base-Base interactions energy: -148.153
where: short stacking energy: -74.329
Base-Backbone interact. energy: -0.189
local terms energy: -82.302067
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -11.546
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -20.587
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -207.291169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.291169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.300381 (E_RNA)
where:
Base-Base interactions energy: -135.137
where: short stacking energy: -55.578
Base-Backbone interact. energy: -0.396
local terms energy: -71.766913
where:
bonds (distance) C4'-P energy: -14.457
bonds (distance) P-C4' energy: -18.426
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -9.603
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -219.353781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.353781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.442445 (E_RNA)
where:
Base-Base interactions energy: -146.921
where: short stacking energy: -68.364
Base-Backbone interact. energy: -0.311
local terms energy: -72.210520
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -12.565
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -14.022
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -178.679370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.679370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.726623 (E_RNA)
where:
Base-Base interactions energy: -114.402
where: short stacking energy: -48.641
Base-Backbone interact. energy: -0.165
local terms energy: -64.159375
where:
bonds (distance) C4'-P energy: -8.780
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -21.049
flat angles P-C4'-P energy: -8.216
tors. eta vs tors. theta energy: -8.944
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: 309
Temperature: 1.221429
Total energy: -191.346210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.346210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.655205 (E_RNA)
where:
Base-Base interactions energy: -118.297
where: short stacking energy: -59.951
Base-Backbone interact. energy: -0.147
local terms energy: -73.211604
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -16.640
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -180.792664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.792664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.869916 (E_RNA)
where:
Base-Base interactions energy: -107.498
where: short stacking energy: -47.514
Base-Backbone interact. energy: 0.495
local terms energy: -73.866588
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -12.470
flat angles P-C4'-P energy: -12.267
tors. eta vs tors. theta energy: -15.532
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: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -143.763214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.763214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.843287 (E_RNA)
where:
Base-Base interactions energy: -93.799
where: short stacking energy: -37.486
Base-Backbone interact. energy: -0.743
local terms energy: -49.302013
where:
bonds (distance) C4'-P energy: -12.119
bonds (distance) P-C4' energy: -10.695
flat angles C4'-P-C4' energy: -14.762
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -0.698
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: 2
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -243.673390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.685659 (E_RNA)
where:
Base-Base interactions energy: -156.179
where: short stacking energy: -82.032
Base-Backbone interact. energy: -1.461
local terms energy: -86.045379
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -13.906
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -11.658
tors. eta vs tors. theta energy: -24.197
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: 3
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -249.985409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.131306 (E_RNA)
where:
Base-Base interactions energy: -163.806
where: short stacking energy: -75.225
Base-Backbone interact. energy: 0.213
local terms energy: -86.538156
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -17.714
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -21.267
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: 310
Temperature: 1.028571
Total energy: -212.918660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.918660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.021611 (E_RNA)
where:
Base-Base interactions energy: -146.042
where: short stacking energy: -63.468
Base-Backbone interact. energy: -0.500
local terms energy: -66.479943
where:
bonds (distance) C4'-P energy: -13.170
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -12.234
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: 4
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -219.631790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.631790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.909516 (E_RNA)
where:
Base-Base interactions energy: -146.065
where: short stacking energy: -66.432
Base-Backbone interact. energy: -0.130
local terms energy: -73.714318
where:
bonds (distance) C4'-P energy: -12.879
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -16.795
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -13.249
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: 6
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -194.512774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.512774 (E_RNA)
where:
Base-Base interactions energy: -126.975
where: short stacking energy: -55.809
Base-Backbone interact. energy: -0.115
local terms energy: -67.422722
where:
bonds (distance) C4'-P energy: -11.646
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -9.274
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: 6, replica: 8
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -190.262017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.262017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.484534 (E_RNA)
where:
Base-Base interactions energy: -117.406
where: short stacking energy: -48.661
Base-Backbone interact. energy: -0.097
local terms energy: -72.980712
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -15.296
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -10.223
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: 7
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -204.592370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.592370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.610153 (E_RNA)
where:
Base-Base interactions energy: -128.350
where: short stacking energy: -57.237
Base-Backbone interact. energy: -0.315
local terms energy: -75.944941
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -18.500
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -12.484
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -172.175050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.175050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.398150 (E_RNA)
where:
Base-Base interactions energy: -115.433
where: short stacking energy: -55.937
Base-Backbone interact. energy: 1.301
local terms energy: -58.266704
where:
bonds (distance) C4'-P energy: -12.615
bonds (distance) P-C4' energy: -14.082
flat angles C4'-P-C4' energy: -14.489
flat angles P-C4'-P energy: -3.738
tors. eta vs tors. theta energy: -13.343
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: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -243.301656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.301656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.301656 (E_RNA)
where:
Base-Base interactions energy: -155.570
where: short stacking energy: -81.314
Base-Backbone interact. energy: -0.086
local terms energy: -87.645472
where:
bonds (distance) C4'-P energy: -12.503
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -20.562
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: 1
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -218.499443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.499443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.580837 (E_RNA)
where:
Base-Base interactions energy: -148.704
where: short stacking energy: -73.790
Base-Backbone interact. energy: -0.504
local terms energy: -69.372471
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -14.899
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -4.986
tors. eta vs tors. theta energy: -14.178
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: 3
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -231.758567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.758567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.800640 (E_RNA)
where:
Base-Base interactions energy: -144.257
where: short stacking energy: -63.972
Base-Backbone interact. energy: -0.298
local terms energy: -87.245698
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -19.273
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -19.039
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: 4
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -219.950084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.950084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.252074 (E_RNA)
where:
Base-Base interactions energy: -145.091
where: short stacking energy: -67.218
Base-Backbone interact. energy: -0.135
local terms energy: -75.025714
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -11.416
flat angles C4'-P-C4' energy: -17.548
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -13.178
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: 6
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -187.257969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.257969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.295233 (E_RNA)
where:
Base-Base interactions energy: -118.520
where: short stacking energy: -53.761
Base-Backbone interact. energy: -0.418
local terms energy: -68.357155
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -14.787
flat angles P-C4'-P energy: -14.890
tors. eta vs tors. theta energy: -12.691
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: 6, replica: 8
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -193.953836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.953836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.953836 (E_RNA)
where:
Base-Base interactions energy: -124.431
where: short stacking energy: -57.658
Base-Backbone interact. energy: -0.932
local terms energy: -68.590666
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -11.133
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -20.501
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: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -175.755575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.755575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.871811 (E_RNA)
where:
Base-Base interactions energy: -116.268
where: short stacking energy: -55.592
Base-Backbone interact. energy: -0.367
local terms energy: -59.236360
where:
bonds (distance) C4'-P energy: -12.246
bonds (distance) P-C4' energy: -11.821
flat angles C4'-P-C4' energy: -15.065
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -7.138
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: 5
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -158.142260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.142260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.150419 (E_RNA)
where:
Base-Base interactions energy: -93.009
where: short stacking energy: -45.184
Base-Backbone interact. energy: -1.778
local terms energy: -64.363293
where:
bonds (distance) C4'-P energy: -10.594
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -8.076
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -255.196959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.196959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.250111 (E_RNA)
where:
Base-Base interactions energy: -165.574
where: short stacking energy: -84.444
Base-Backbone interact. energy: -0.112
local terms energy: -89.564170
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -16.003
flat angles C4'-P-C4' energy: -17.296
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -24.783
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: 1
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -225.635237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.635237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.635237 (E_RNA)
where:
Base-Base interactions energy: -148.605
where: short stacking energy: -63.346
Base-Backbone interact. energy: -0.346
local terms energy: -76.683835
where:
bonds (distance) C4'-P energy: -14.160
bonds (distance) P-C4' energy: -13.247
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -18.267
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: 3, replica: 4
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -204.507513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.507513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.563944 (E_RNA)
where:
Base-Base interactions energy: -138.006
where: short stacking energy: -58.691
Base-Backbone interact. energy: -0.167
local terms energy: -66.390587
where:
bonds (distance) C4'-P energy: -14.428
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -15.517
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -8.130
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -236.070740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.070740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.129358 (E_RNA)
where:
Base-Base interactions energy: -152.153
where: short stacking energy: -69.043
Base-Backbone interact. energy: -0.760
local terms energy: -83.216227
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -16.102
flat angles P-C4'-P energy: -8.750
tors. eta vs tors. theta energy: -20.863
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: 5, replica: 8
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -189.259133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.259133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.561225 (E_RNA)
where:
Base-Base interactions energy: -118.747
where: short stacking energy: -53.183
Base-Backbone interact. energy: -0.211
local terms energy: -70.602764
where:
bonds (distance) C4'-P energy: -17.189
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -7.372
tors. eta vs tors. theta energy: -13.309
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -191.220848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.390885 (E_RNA)
where:
Base-Base interactions energy: -122.222
where: short stacking energy: -58.458
Base-Backbone interact. energy: -0.122
local terms energy: -69.046057
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -13.432
flat angles P-C4'-P energy: -5.916
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -169.374059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.374059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.593755 (E_RNA)
where:
Base-Base interactions energy: -112.661
where: short stacking energy: -47.266
Base-Backbone interact. energy: -0.540
local terms energy: -56.393374
where:
bonds (distance) C4'-P energy: -10.691
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -6.257
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -175.437212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.922106 (E_RNA)
where:
Base-Base interactions energy: -108.840
where: short stacking energy: -52.589
Base-Backbone interact. energy: -0.366
local terms energy: -66.716199
where:
bonds (distance) C4'-P energy: -13.121
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -10.965
tors. eta vs tors. theta energy: -10.440
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -251.106609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.122013 (E_RNA)
where:
Base-Base interactions energy: -158.531
where: short stacking energy: -75.250
Base-Backbone interact. energy: -0.001
local terms energy: -92.590603
where:
bonds (distance) C4'-P energy: -16.579
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -15.600
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -27.517
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: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -235.415966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.415966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.437901 (E_RNA)
where:
Base-Base interactions energy: -149.332
where: short stacking energy: -65.201
Base-Backbone interact. energy: -0.808
local terms energy: -85.297326
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -20.115
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -13.359
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -212.440470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.440470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.505910 (E_RNA)
where:
Base-Base interactions energy: -132.859
where: short stacking energy: -58.145
Base-Backbone interact. energy: 0.234
local terms energy: -79.880747
where:
bonds (distance) C4'-P energy: -15.984
bonds (distance) P-C4' energy: -22.026
flat angles C4'-P-C4' energy: -15.523
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -12.638
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -226.195484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.195484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.268384 (E_RNA)
where:
Base-Base interactions energy: -155.584
where: short stacking energy: -74.159
Base-Backbone interact. energy: -0.224
local terms energy: -70.460300
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -14.665
flat angles C4'-P-C4' energy: -13.392
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -15.741
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: 313
Temperature: 1.157143
Total energy: -224.751214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.751214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.767075 (E_RNA)
where:
Base-Base interactions energy: -137.739
where: short stacking energy: -62.794
Base-Backbone interact. energy: -0.112
local terms energy: -86.916364
where:
bonds (distance) C4'-P energy: -17.695
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -14.978
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -23.240
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -173.542970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.542970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.115813 (E_RNA)
where:
Base-Base interactions energy: -112.607
where: short stacking energy: -59.886
Base-Backbone interact. energy: -0.340
local terms energy: -61.169624
where:
bonds (distance) C4'-P energy: -9.485
bonds (distance) P-C4' energy: -13.049
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -8.923
tors. eta vs tors. theta energy: -14.255
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: 7, replica: 6
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -194.559536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.559536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.589663 (E_RNA)
where:
Base-Base interactions energy: -121.837
where: short stacking energy: -50.440
Base-Backbone interact. energy: -0.407
local terms energy: -72.346239
where:
bonds (distance) C4'-P energy: -14.313
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -12.907
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -15.634
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -166.979866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.979866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.061449 (E_RNA)
where:
Base-Base interactions energy: -100.258
where: short stacking energy: -38.901
Base-Backbone interact. energy: -0.447
local terms energy: -66.356845
where:
bonds (distance) C4'-P energy: -14.036
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -8.996
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: 1, replica: 1
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -225.690803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.690803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.690803 (E_RNA)
where:
Base-Base interactions energy: -148.966
where: short stacking energy: -67.269
Base-Backbone interact. energy: -0.738
local terms energy: -75.986391
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -14.477
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: 2
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -250.038510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.038510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.113375 (E_RNA)
where:
Base-Base interactions energy: -160.600
where: short stacking energy: -78.962
Base-Backbone interact. energy: -0.000
local terms energy: -89.512869
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -13.917
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -25.960
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -235.494327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.494327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.572156 (E_RNA)
where:
Base-Base interactions energy: -151.138
where: short stacking energy: -66.766
Base-Backbone interact. energy: -0.157
local terms energy: -84.277473
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -18.095
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -207.898204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.898204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.971662 (E_RNA)
where:
Base-Base interactions energy: -142.840
where: short stacking energy: -69.004
Base-Backbone interact. energy: -0.037
local terms energy: -65.094294
where:
bonds (distance) C4'-P energy: -10.669
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -11.631
flat angles P-C4'-P energy: -12.027
tors. eta vs tors. theta energy: -13.796
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: 314
Temperature: 1.157143
Total energy: -227.946494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.946494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.025785 (E_RNA)
where:
Base-Base interactions energy: -152.991
where: short stacking energy: -73.247
Base-Backbone interact. energy: 1.100
local terms energy: -76.135305
where:
bonds (distance) C4'-P energy: -11.870
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -12.676
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -22.848
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: 314
Temperature: 1.221429
Total energy: -179.844927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.844927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.896484 (E_RNA)
where:
Base-Base interactions energy: -113.627
where: short stacking energy: -51.272
Base-Backbone interact. energy: -0.676
local terms energy: -65.592950
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -17.387
flat angles P-C4'-P energy: -5.617
tors. eta vs tors. theta energy: -9.468
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: 7, replica: 6
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -194.477399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.477399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.477399 (E_RNA)
where:
Base-Base interactions energy: -123.553
where: short stacking energy: -63.227
Base-Backbone interact. energy: -0.344
local terms energy: -70.580398
where:
bonds (distance) C4'-P energy: -14.681
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -8.660
tors. eta vs tors. theta energy: -12.564
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: 8, replica: 5
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -190.821242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.821242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.821242 (E_RNA)
where:
Base-Base interactions energy: -125.872
where: short stacking energy: -53.647
Base-Backbone interact. energy: -0.235
local terms energy: -64.714393
where:
bonds (distance) C4'-P energy: -12.065
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -12.108
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -11.683
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: 1, replica: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -232.587059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.587059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.642226 (E_RNA)
where:
Base-Base interactions energy: -149.634
where: short stacking energy: -71.747
Base-Backbone interact. energy: -1.219
local terms energy: -81.789539
where:
bonds (distance) C4'-P energy: -16.364
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -18.025
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: 3
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -237.068166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.068166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.168438 (E_RNA)
where:
Base-Base interactions energy: -143.711
where: short stacking energy: -75.031
Base-Backbone interact. energy: -0.001
local terms energy: -93.456622
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -22.416
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -236.610058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.610058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.809834 (E_RNA)
where:
Base-Base interactions energy: -158.380
where: short stacking energy: -73.688
Base-Backbone interact. energy: -0.271
local terms energy: -78.158732
where:
bonds (distance) C4'-P energy: -12.081
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -5.704
tors. eta vs tors. theta energy: -23.021
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -225.907923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.907923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.915856 (E_RNA)
where:
Base-Base interactions energy: -142.151
where: short stacking energy: -57.858
Base-Backbone interact. energy: -0.120
local terms energy: -83.644554
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -10.577
tors. eta vs tors. theta energy: -19.961
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -203.397389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.397389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.563280 (E_RNA)
where:
Base-Base interactions energy: -132.917
where: short stacking energy: -55.880
Base-Backbone interact. energy: -0.110
local terms energy: -70.537039
where:
bonds (distance) C4'-P energy: -14.250
bonds (distance) P-C4' energy: -15.475
flat angles C4'-P-C4' energy: -16.380
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -10.655
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: 6
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -205.020154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.020154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.131397 (E_RNA)
where:
Base-Base interactions energy: -136.998
where: short stacking energy: -58.282
Base-Backbone interact. energy: -0.230
local terms energy: -67.902800
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -15.497
flat angles C4'-P-C4' energy: -11.720
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -12.685
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: 7
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -172.095815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.095815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.127643 (E_RNA)
where:
Base-Base interactions energy: -115.980
where: short stacking energy: -41.608
Base-Backbone interact. energy: -0.460
local terms energy: -55.688032
where:
bonds (distance) C4'-P energy: -7.237
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -8.782
tors. eta vs tors. theta energy: -10.028
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -193.215071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.215071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.605316 (E_RNA)
where:
Base-Base interactions energy: -123.685
where: short stacking energy: -59.221
Base-Backbone interact. energy: -0.032
local terms energy: -69.888215
where:
bonds (distance) C4'-P energy: -15.920
bonds (distance) P-C4' energy: -11.548
flat angles C4'-P-C4' energy: -15.619
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -14.439
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -257.587397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.624482 (E_RNA)
where:
Base-Base interactions energy: -168.336
where: short stacking energy: -80.705
Base-Backbone interact. energy: -0.000
local terms energy: -89.287693
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -12.848
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -27.239
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: 1
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -221.275257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.275257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.275257 (E_RNA)
where:
Base-Base interactions energy: -145.235
where: short stacking energy: -64.903
Base-Backbone interact. energy: -0.944
local terms energy: -75.096139
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -14.472
flat angles C4'-P-C4' energy: -17.375
flat angles P-C4'-P energy: -13.175
tors. eta vs tors. theta energy: -17.098
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: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -230.083038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.083038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.105869 (E_RNA)
where:
Base-Base interactions energy: -152.146
where: short stacking energy: -63.536
Base-Backbone interact. energy: -0.227
local terms energy: -77.732999
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -14.549
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -16.409
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: 8
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -228.514048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.514048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.514614 (E_RNA)
where:
Base-Base interactions energy: -151.459
where: short stacking energy: -78.879
Base-Backbone interact. energy: -0.064
local terms energy: -76.991283
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -12.875
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -21.105
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -192.305270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.305270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.584478 (E_RNA)
where:
Base-Base interactions energy: -120.471
where: short stacking energy: -51.144
Base-Backbone interact. energy: -0.363
local terms energy: -71.750047
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -18.720
flat angles P-C4'-P energy: -6.178
tors. eta vs tors. theta energy: -9.645
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: 4
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -170.919689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.919689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.958485 (E_RNA)
where:
Base-Base interactions energy: -116.027
where: short stacking energy: -55.124
Base-Backbone interact. energy: -0.133
local terms energy: -54.798441
where:
bonds (distance) C4'-P energy: -10.450
bonds (distance) P-C4' energy: -10.105
flat angles C4'-P-C4' energy: -10.572
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -10.723
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -180.890303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.890303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.043678 (E_RNA)
where:
Base-Base interactions energy: -116.050
where: short stacking energy: -47.770
Base-Backbone interact. energy: -0.885
local terms energy: -64.109180
where:
bonds (distance) C4'-P energy: -10.471
bonds (distance) P-C4' energy: -16.811
flat angles C4'-P-C4' energy: -15.211
flat angles P-C4'-P energy: -8.796
tors. eta vs tors. theta energy: -12.819
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -178.151440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.151440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.207994 (E_RNA)
where:
Base-Base interactions energy: -113.890
where: short stacking energy: -48.681
Base-Backbone interact. energy: -0.133
local terms energy: -64.184877
where:
bonds (distance) C4'-P energy: -10.626
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -13.360
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -8.443
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: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -259.835399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.835399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.871703 (E_RNA)
where:
Base-Base interactions energy: -170.009
where: short stacking energy: -85.089
Base-Backbone interact. energy: -0.630
local terms energy: -89.232045
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -19.431
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -26.611
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -233.616862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.616862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.621665 (E_RNA)
where:
Base-Base interactions energy: -150.520
where: short stacking energy: -67.388
Base-Backbone interact. energy: -0.137
local terms energy: -82.964580
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -17.403
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -228.921831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.921831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.005912 (E_RNA)
where:
Base-Base interactions energy: -145.443
where: short stacking energy: -72.500
Base-Backbone interact. energy: -1.072
local terms energy: -82.491795
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -18.036
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -18.021
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -193.673416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.673416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.819342 (E_RNA)
where:
Base-Base interactions energy: -125.711
where: short stacking energy: -59.544
Base-Backbone interact. energy: -0.584
local terms energy: -67.524676
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -18.552
flat angles P-C4'-P energy: -4.419
tors. eta vs tors. theta energy: -12.642
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: 317
Temperature: 1.157143
Total energy: -228.720552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.720552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.965270 (E_RNA)
where:
Base-Base interactions energy: -144.885
where: short stacking energy: -70.362
Base-Backbone interact. energy: -0.108
local terms energy: -83.972535
where:
bonds (distance) C4'-P energy: -15.596
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -6.332
tors. eta vs tors. theta energy: -22.080
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: 317
Temperature: 1.221429
Total energy: -202.496646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.496646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.575232 (E_RNA)
where:
Base-Base interactions energy: -127.202
where: short stacking energy: -53.343
Base-Backbone interact. energy: -0.184
local terms energy: -75.189442
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -17.292
flat angles C4'-P-C4' energy: -14.515
flat angles P-C4'-P energy: -11.176
tors. eta vs tors. theta energy: -13.216
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: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -166.276001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.276001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.423382 (E_RNA)
where:
Base-Base interactions energy: -102.876
where: short stacking energy: -49.355
Base-Backbone interact. energy: -0.050
local terms energy: -63.497791
where:
bonds (distance) C4'-P energy: -9.237
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -12.146
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: 8, replica: 5
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -183.599740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.599740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.618740 (E_RNA)
where:
Base-Base interactions energy: -107.761
where: short stacking energy: -44.564
Base-Backbone interact. energy: -0.233
local terms energy: -75.624363
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -12.652
tors. eta vs tors. theta energy: -14.501
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: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -258.143997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.143997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.267651 (E_RNA)
where:
Base-Base interactions energy: -164.086
where: short stacking energy: -87.521
Base-Backbone interact. energy: -0.136
local terms energy: -94.045587
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -25.761
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: 318
Temperature: 0.964286
Total energy: -217.110621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.110621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.204127 (E_RNA)
where:
Base-Base interactions energy: -144.693
where: short stacking energy: -66.090
Base-Backbone interact. energy: -0.044
local terms energy: -72.467539
where:
bonds (distance) C4'-P energy: -13.308
bonds (distance) P-C4' energy: -18.557
flat angles C4'-P-C4' energy: -18.656
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -13.902
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -233.046431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.046431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.060061 (E_RNA)
where:
Base-Base interactions energy: -154.711
where: short stacking energy: -64.580
Base-Backbone interact. energy: -1.340
local terms energy: -77.009608
where:
bonds (distance) C4'-P energy: -15.992
bonds (distance) P-C4' energy: -19.429
flat angles C4'-P-C4' energy: -16.219
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -15.200
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: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -192.151130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.181179 (E_RNA)
where:
Base-Base interactions energy: -121.741
where: short stacking energy: -53.241
Base-Backbone interact. energy: 0.572
local terms energy: -71.012390
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -17.871
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -8.020
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: 7
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -211.933077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.933077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.005326 (E_RNA)
where:
Base-Base interactions energy: -133.800
where: short stacking energy: -64.912
Base-Backbone interact. energy: -1.560
local terms energy: -76.645038
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -14.728
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -13.506
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: 8
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -223.716639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.716639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.799351 (E_RNA)
where:
Base-Base interactions energy: -141.361
where: short stacking energy: -68.750
Base-Backbone interact. energy: -0.186
local terms energy: -82.251809
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -12.610
flat angles C4'-P-C4' energy: -18.475
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -19.398
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -183.641593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.641593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.696073 (E_RNA)
where:
Base-Base interactions energy: -114.799
where: short stacking energy: -53.648
Base-Backbone interact. energy: -0.044
local terms energy: -68.853376
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -12.592
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: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -159.820829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.820829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.880513 (E_RNA)
where:
Base-Base interactions energy: -104.150
where: short stacking energy: -43.399
Base-Backbone interact. energy: 0.041
local terms energy: -55.770955
where:
bonds (distance) C4'-P energy: -9.432
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -15.749
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -0.799
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: 1, replica: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -253.513348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.513348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.541000 (E_RNA)
where:
Base-Base interactions energy: -166.502
where: short stacking energy: -86.182
Base-Backbone interact. energy: -0.011
local terms energy: -87.027456
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -14.462
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -25.697
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: 2
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -221.120982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.120982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.125088 (E_RNA)
where:
Base-Base interactions energy: -140.938
where: short stacking energy: -64.826
Base-Backbone interact. energy: -0.143
local terms energy: -80.043440
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -20.409
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -6.575
tors. eta vs tors. theta energy: -16.348
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: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -231.042880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.042880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.043027 (E_RNA)
where:
Base-Base interactions energy: -153.119
where: short stacking energy: -67.057
Base-Backbone interact. energy: 1.407
local terms energy: -79.331385
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -18.311
flat angles C4'-P-C4' energy: -16.674
flat angles P-C4'-P energy: -13.604
tors. eta vs tors. theta energy: -15.470
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: 7
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -217.045398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.045398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.066331 (E_RNA)
where:
Base-Base interactions energy: -137.149
where: short stacking energy: -61.933
Base-Backbone interact. energy: -0.344
local terms energy: -79.573306
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -19.411
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -14.576
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: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -208.333984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.333984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.368872 (E_RNA)
where:
Base-Base interactions energy: -135.015
where: short stacking energy: -60.814
Base-Backbone interact. energy: -0.247
local terms energy: -73.107317
where:
bonds (distance) C4'-P energy: -16.403
bonds (distance) P-C4' energy: -13.898
flat angles C4'-P-C4' energy: -19.034
flat angles P-C4'-P energy: -9.285
tors. eta vs tors. theta energy: -14.488
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -207.474991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.474991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.739875 (E_RNA)
where:
Base-Base interactions energy: -137.983
where: short stacking energy: -70.883
Base-Backbone interact. energy: 0.928
local terms energy: -70.684857
where:
bonds (distance) C4'-P energy: -9.339
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -15.885
flat angles P-C4'-P energy: -8.876
tors. eta vs tors. theta energy: -20.556
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: 7, replica: 5
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -186.720572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.720572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.896160 (E_RNA)
where:
Base-Base interactions energy: -118.449
where: short stacking energy: -51.651
Base-Backbone interact. energy: -0.060
local terms energy: -68.387503
where:
bonds (distance) C4'-P energy: -11.041
bonds (distance) P-C4' energy: -14.277
flat angles C4'-P-C4' energy: -13.693
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -14.233
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -157.778358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.778358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.114371 (E_RNA)
where:
Base-Base interactions energy: -106.491
where: short stacking energy: -43.453
Base-Backbone interact. energy: 1.721
local terms energy: -53.344257
where:
bonds (distance) C4'-P energy: -6.928
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -11.390
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -6.470
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -253.629198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.694686 (E_RNA)
where:
Base-Base interactions energy: -163.290
where: short stacking energy: -81.967
Base-Backbone interact. energy: -0.002
local terms energy: -90.401941
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -19.053
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -23.451
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -226.714243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.714243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.730204 (E_RNA)
where:
Base-Base interactions energy: -154.215
where: short stacking energy: -77.588
Base-Backbone interact. energy: -0.104
local terms energy: -72.411279
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -13.035
flat angles C4'-P-C4' energy: -17.005
flat angles P-C4'-P energy: -6.386
tors. eta vs tors. theta energy: -19.673
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: 1
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -220.129970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.129970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.184414 (E_RNA)
where:
Base-Base interactions energy: -147.158
where: short stacking energy: -62.281
Base-Backbone interact. energy: -0.193
local terms energy: -72.832959
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -15.455
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -10.195
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -213.044945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.044945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.050396 (E_RNA)
where:
Base-Base interactions energy: -144.322
where: short stacking energy: -71.672
Base-Backbone interact. energy: -0.875
local terms energy: -67.853553
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -12.588
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -13.736
tors. eta vs tors. theta energy: -10.647
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -212.432202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.432202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.706082 (E_RNA)
where:
Base-Base interactions energy: -127.004
where: short stacking energy: -76.617
Base-Backbone interact. energy: -0.002
local terms energy: -85.700748
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -18.454
flat angles P-C4'-P energy: -11.992
tors. eta vs tors. theta energy: -21.252
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -200.707402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.707402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.800893 (E_RNA)
where:
Base-Base interactions energy: -129.213
where: short stacking energy: -55.404
Base-Backbone interact. energy: 0.751
local terms energy: -72.338168
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -12.741
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: 7, replica: 5
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -214.103624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.103624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.144358 (E_RNA)
where:
Base-Base interactions energy: -139.924
where: short stacking energy: -64.320
Base-Backbone interact. energy: 0.637
local terms energy: -74.857814
where:
bonds (distance) C4'-P energy: -13.282
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -13.048
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: 8, replica: 4
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -162.070206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.206012 (E_RNA)
where:
Base-Base interactions energy: -105.776
where: short stacking energy: -49.742
Base-Backbone interact. energy: 0.186
local terms energy: -56.615713
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -6.551
flat angles P-C4'-P energy: -12.771
tors. eta vs tors. theta energy: -5.827
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: 1, replica: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -261.039381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.039381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.111886 (E_RNA)
where:
Base-Base interactions energy: -162.798
where: short stacking energy: -82.962
Base-Backbone interact. energy: -0.000
local terms energy: -98.313643
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -19.775
flat angles C4'-P-C4' energy: -18.456
flat angles P-C4'-P energy: -16.068
tors. eta vs tors. theta energy: -26.979
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -232.769922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.842239 (E_RNA)
where:
Base-Base interactions energy: -156.127
where: short stacking energy: -69.814
Base-Backbone interact. energy: -1.038
local terms energy: -75.676671
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -16.369
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -12.569
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: 2
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -226.840073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.840073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.012169 (E_RNA)
where:
Base-Base interactions energy: -147.708
where: short stacking energy: -66.313
Base-Backbone interact. energy: -0.030
local terms energy: -79.274351
where:
bonds (distance) C4'-P energy: -13.977
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -18.963
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: 8
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -219.784234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.997780 (E_RNA)
where:
Base-Base interactions energy: -149.198
where: short stacking energy: -71.576
Base-Backbone interact. energy: -0.124
local terms energy: -70.675650
where:
bonds (distance) C4'-P energy: -13.725
bonds (distance) P-C4' energy: -11.993
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -15.703
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -185.919851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.919851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.919851 (E_RNA)
where:
Base-Base interactions energy: -123.051
where: short stacking energy: -52.470
Base-Backbone interact. energy: -0.228
local terms energy: -62.640829
where:
bonds (distance) C4'-P energy: -13.050
bonds (distance) P-C4' energy: -15.714
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -11.695
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: 6, replica: 5
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -191.417560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.417560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.655792 (E_RNA)
where:
Base-Base interactions energy: -111.901
where: short stacking energy: -47.890
Base-Backbone interact. energy: -0.449
local terms energy: -79.305727
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -13.389
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: 321
Temperature: 1.285714
Total energy: -191.947468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.065842 (E_RNA)
where:
Base-Base interactions energy: -114.772
where: short stacking energy: -47.264
Base-Backbone interact. energy: -0.530
local terms energy: -76.763270
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -10.002
tors. eta vs tors. theta energy: -13.968
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -154.851970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.851970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.957056 (E_RNA)
where:
Base-Base interactions energy: -101.030
where: short stacking energy: -41.291
Base-Backbone interact. energy: 0.034
local terms energy: -53.960318
where:
bonds (distance) C4'-P energy: -10.824
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -9.958
tors. eta vs tors. theta energy: 0.323
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: 1, replica: 3
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -253.483419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.483419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.590931 (E_RNA)
where:
Base-Base interactions energy: -159.485
where: short stacking energy: -82.487
Base-Backbone interact. energy: -0.004
local terms energy: -94.101538
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -19.944
flat angles C4'-P-C4' energy: -17.922
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -25.912
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: 322
Temperature: 0.964286
Total energy: -228.238009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.238009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.341204 (E_RNA)
where:
Base-Base interactions energy: -149.579
where: short stacking energy: -67.025
Base-Backbone interact. energy: -1.212
local terms energy: -77.550416
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -18.563
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -15.321
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: 322
Temperature: 1.028571
Total energy: -227.021783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.021783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.188409 (E_RNA)
where:
Base-Base interactions energy: -145.347
where: short stacking energy: -62.256
Base-Backbone interact. energy: -0.251
local terms energy: -81.590415
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -19.515
flat angles C4'-P-C4' energy: -16.738
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -17.058
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -201.144144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.144144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.291241 (E_RNA)
where:
Base-Base interactions energy: -124.876
where: short stacking energy: -55.436
Base-Backbone interact. energy: -0.026
local terms energy: -76.389226
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -17.881
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -6.523
tors. eta vs tors. theta energy: -17.739
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: 7
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -191.884080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.976131 (E_RNA)
where:
Base-Base interactions energy: -128.593
where: short stacking energy: -56.045
Base-Backbone interact. energy: -0.172
local terms energy: -63.211108
where:
bonds (distance) C4'-P energy: -15.413
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -10.918
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -10.923
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -200.024278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.024278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.060375 (E_RNA)
where:
Base-Base interactions energy: -129.526
where: short stacking energy: -57.281
Base-Backbone interact. energy: -0.095
local terms energy: -70.438835
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -12.337
flat angles C4'-P-C4' energy: -16.275
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -16.139
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: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -177.179703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.179703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.261704 (E_RNA)
where:
Base-Base interactions energy: -116.838
where: short stacking energy: -56.696
Base-Backbone interact. energy: -0.262
local terms energy: -60.161413
where:
bonds (distance) C4'-P energy: -14.113
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -10.131
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -11.186
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -154.616226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.616226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.116904 (E_RNA)
where:
Base-Base interactions energy: -86.413
where: short stacking energy: -39.373
Base-Backbone interact. energy: -0.161
local terms energy: -68.542781
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -15.416
flat angles P-C4'-P energy: -9.508
tors. eta vs tors. theta energy: -7.084
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -260.403063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.403063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.457055 (E_RNA)
where:
Base-Base interactions energy: -165.870
where: short stacking energy: -82.429
Base-Backbone interact. energy: -0.002
local terms energy: -94.584684
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -18.164
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -25.422
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: 2
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -219.060481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.060481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.060481 (E_RNA)
where:
Base-Base interactions energy: -147.303
where: short stacking energy: -63.827
Base-Backbone interact. energy: 1.694
local terms energy: -73.452449
where:
bonds (distance) C4'-P energy: -12.958
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: -14.494
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: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -222.386337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.497334 (E_RNA)
where:
Base-Base interactions energy: -137.731
where: short stacking energy: -61.073
Base-Backbone interact. energy: -0.564
local terms energy: -84.202644
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -14.052
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -206.324428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.324428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.538932 (E_RNA)
where:
Base-Base interactions energy: -134.091
where: short stacking energy: -71.926
Base-Backbone interact. energy: -0.197
local terms energy: -72.250690
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -16.359
flat angles P-C4'-P energy: -7.642
tors. eta vs tors. theta energy: -15.839
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -197.954414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.009672 (E_RNA)
where:
Base-Base interactions energy: -128.758
where: short stacking energy: -62.367
Base-Backbone interact. energy: -0.032
local terms energy: -69.219465
where:
bonds (distance) C4'-P energy: -13.890
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -13.658
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -14.854
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: 5
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -182.552763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.552763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.284476 (E_RNA)
where:
Base-Base interactions energy: -113.960
where: short stacking energy: -48.133
Base-Backbone interact. energy: 0.045
local terms energy: -69.370307
where:
bonds (distance) C4'-P energy: -11.451
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -10.758
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -181.769718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.950602 (E_RNA)
where:
Base-Base interactions energy: -117.809
where: short stacking energy: -47.269
Base-Backbone interact. energy: -0.653
local terms energy: -63.488449
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -15.104
flat angles C4'-P-C4' energy: -10.926
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -13.040
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -152.611026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.913049 (E_RNA)
where:
Base-Base interactions energy: -96.833
where: short stacking energy: -34.876
Base-Backbone interact. energy: -0.254
local terms energy: -55.825885
where:
bonds (distance) C4'-P energy: -14.631
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -14.511
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -1.432
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: 1, replica: 2
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -221.913379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.913379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.919499 (E_RNA)
where:
Base-Base interactions energy: -143.891
where: short stacking energy: -64.962
Base-Backbone interact. energy: -0.290
local terms energy: -77.738647
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -16.031
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -17.521
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: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -233.374870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.374870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.376176 (E_RNA)
where:
Base-Base interactions energy: -155.313
where: short stacking energy: -70.991
Base-Backbone interact. energy: 0.182
local terms energy: -78.245374
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -9.097
tors. eta vs tors. theta energy: -19.039
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -237.627847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.743738 (E_RNA)
where:
Base-Base interactions energy: -149.181
where: short stacking energy: -66.424
Base-Backbone interact. energy: -0.209
local terms energy: -88.353687
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -20.605
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -19.198
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -200.080062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.080062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.124773 (E_RNA)
where:
Base-Base interactions energy: -131.203
where: short stacking energy: -61.197
Base-Backbone interact. energy: -0.125
local terms energy: -68.796713
where:
bonds (distance) C4'-P energy: -11.125
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -11.501
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: 7
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -184.165168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.165168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.247956 (E_RNA)
where:
Base-Base interactions energy: -119.996
where: short stacking energy: -53.293
Base-Backbone interact. energy: -0.108
local terms energy: -64.143736
where:
bonds (distance) C4'-P energy: -17.616
bonds (distance) P-C4' energy: -10.931
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -10.791
tors. eta vs tors. theta energy: -8.097
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: 324
Temperature: 1.221429
Total energy: -176.540966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.540966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.603379 (E_RNA)
where:
Base-Base interactions energy: -119.645
where: short stacking energy: -52.576
Base-Backbone interact. energy: -0.161
local terms energy: -56.797338
where:
bonds (distance) C4'-P energy: -15.343
bonds (distance) P-C4' energy: -12.731
flat angles C4'-P-C4' energy: -16.647
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -5.480
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -182.280546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.280546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.567624 (E_RNA)
where:
Base-Base interactions energy: -123.298
where: short stacking energy: -56.784
Base-Backbone interact. energy: -0.045
local terms energy: -59.224870
where:
bonds (distance) C4'-P energy: -5.747
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -13.063
flat angles P-C4'-P energy: -6.608
tors. eta vs tors. theta energy: -17.037
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -158.351966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.351966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.357560 (E_RNA)
where:
Base-Base interactions energy: -100.143
where: short stacking energy: -37.010
Base-Backbone interact. energy: -0.082
local terms energy: -58.132006
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: 1.638
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: 1, replica: 2
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -225.454482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.454482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.654793 (E_RNA)
where:
Base-Base interactions energy: -142.857
where: short stacking energy: -66.203
Base-Backbone interact. energy: -0.624
local terms energy: -82.174215
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -20.180
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -15.916
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: 3
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -246.030431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.030431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.030431 (E_RNA)
where:
Base-Base interactions energy: -161.239
where: short stacking energy: -72.769
Base-Backbone interact. energy: -0.416
local terms energy: -84.375729
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -20.783
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: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -227.635738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.635738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.646776 (E_RNA)
where:
Base-Base interactions energy: -157.613
where: short stacking energy: -71.877
Base-Backbone interact. energy: -0.032
local terms energy: -70.001259
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -14.630
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -8.428
tors. eta vs tors. theta energy: -15.271
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: 4, replica: 8
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -222.026126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.026126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.076366 (E_RNA)
where:
Base-Base interactions energy: -144.471
where: short stacking energy: -64.543
Base-Backbone interact. energy: 0.691
local terms energy: -78.296712
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -18.095
flat angles C4'-P-C4' energy: -15.357
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -20.501
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: 5, replica: 7
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -186.731954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.731954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.839433 (E_RNA)
where:
Base-Base interactions energy: -115.795
where: short stacking energy: -46.395
Base-Backbone interact. energy: -0.165
local terms energy: -70.879416
where:
bonds (distance) C4'-P energy: -11.088
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -16.324
flat angles P-C4'-P energy: -10.313
tors. eta vs tors. theta energy: -16.091
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -198.708639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.708639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.736197 (E_RNA)
where:
Base-Base interactions energy: -130.219
where: short stacking energy: -54.547
Base-Backbone interact. energy: -0.066
local terms energy: -68.451564
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -12.095
flat angles P-C4'-P energy: -9.945
tors. eta vs tors. theta energy: -16.081
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: 7, replica: 5
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -172.972108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.972108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.142267 (E_RNA)
where:
Base-Base interactions energy: -104.033
where: short stacking energy: -47.271
Base-Backbone interact. energy: -0.143
local terms energy: -68.965865
where:
bonds (distance) C4'-P energy: -10.362
bonds (distance) P-C4' energy: -19.497
flat angles C4'-P-C4' energy: -16.425
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -9.714
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -157.093412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.229751 (E_RNA)
where:
Base-Base interactions energy: -103.340
where: short stacking energy: -48.068
Base-Backbone interact. energy: -0.118
local terms energy: -53.771519
where:
bonds (distance) C4'-P energy: -6.209
bonds (distance) P-C4' energy: -12.776
flat angles C4'-P-C4' energy: -12.812
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -12.722
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: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -238.807829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.807829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.942786 (E_RNA)
where:
Base-Base interactions energy: -164.117
where: short stacking energy: -73.915
Base-Backbone interact. energy: -0.032
local terms energy: -74.793776
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -11.636
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -15.988
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -221.019754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.119143 (E_RNA)
where:
Base-Base interactions energy: -143.135
where: short stacking energy: -64.015
Base-Backbone interact. energy: -0.287
local terms energy: -77.696745
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -13.172
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -15.864
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: 326
Temperature: 1.028571
Total energy: -218.344795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.344795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.509694 (E_RNA)
where:
Base-Base interactions energy: -143.632
where: short stacking energy: -62.202
Base-Backbone interact. energy: -0.076
local terms energy: -74.801947
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -14.154
flat angles C4'-P-C4' energy: -16.244
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -19.555
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: 1
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -217.754290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.754290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.776582 (E_RNA)
where:
Base-Base interactions energy: -151.094
where: short stacking energy: -70.592
Base-Backbone interact. energy: -0.067
local terms energy: -66.616002
where:
bonds (distance) C4'-P energy: -11.926
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -11.478
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -15.699
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -186.041610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.041610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.274004 (E_RNA)
where:
Base-Base interactions energy: -116.922
where: short stacking energy: -61.356
Base-Backbone interact. energy: 0.256
local terms energy: -69.608402
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -5.905
tors. eta vs tors. theta energy: -16.057
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: 6
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -192.689880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.689880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.174145 (E_RNA)
where:
Base-Base interactions energy: -124.769
where: short stacking energy: -55.789
Base-Backbone interact. energy: -0.608
local terms energy: -67.797504
where:
bonds (distance) C4'-P energy: -12.793
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -16.299
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -14.982
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: 326
Temperature: 1.285714
Total energy: -166.903937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.903937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.280250 (E_RNA)
where:
Base-Base interactions energy: -104.876
where: short stacking energy: -40.330
Base-Backbone interact. energy: 0.725
local terms energy: -63.128942
where:
bonds (distance) C4'-P energy: -12.972
bonds (distance) P-C4' energy: -16.100
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -9.685
tors. eta vs tors. theta energy: -9.143
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -176.469139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.469139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.608093 (E_RNA)
where:
Base-Base interactions energy: -107.285
where: short stacking energy: -46.283
Base-Backbone interact. energy: -0.082
local terms energy: -69.241404
where:
bonds (distance) C4'-P energy: -14.755
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -16.465
flat angles P-C4'-P energy: -11.904
tors. eta vs tors. theta energy: -9.514
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: 1, replica: 3
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -249.734431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.734431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.817223 (E_RNA)
where:
Base-Base interactions energy: -169.754
where: short stacking energy: -75.654
Base-Backbone interact. energy: -0.079
local terms energy: -79.984101
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -16.252
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -17.439
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -222.506701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.506701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.746820 (E_RNA)
where:
Base-Base interactions energy: -145.780
where: short stacking energy: -64.617
Base-Backbone interact. energy: -0.255
local terms energy: -76.711322
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -16.139
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -13.933
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: 8
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -216.421012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.436142 (E_RNA)
where:
Base-Base interactions energy: -136.601
where: short stacking energy: -59.951
Base-Backbone interact. energy: 0.262
local terms energy: -80.096267
where:
bonds (distance) C4'-P energy: -16.005
bonds (distance) P-C4' energy: -16.358
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -18.149
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -193.044222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.044222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.044222 (E_RNA)
where:
Base-Base interactions energy: -121.056
where: short stacking energy: -53.608
Base-Backbone interact. energy: -0.080
local terms energy: -71.908412
where:
bonds (distance) C4'-P energy: -18.173
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -19.390
flat angles P-C4'-P energy: -9.369
tors. eta vs tors. theta energy: -10.672
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: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -188.607145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.607145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.890111 (E_RNA)
where:
Base-Base interactions energy: -113.013
where: short stacking energy: -56.146
Base-Backbone interact. energy: 0.290
local terms energy: -76.166792
where:
bonds (distance) C4'-P energy: -17.516
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -11.558
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -172.376473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.376473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.519335 (E_RNA)
where:
Base-Base interactions energy: -110.372
where: short stacking energy: -51.163
Base-Backbone interact. energy: -0.837
local terms energy: -61.309886
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -13.910
flat angles P-C4'-P energy: -7.742
tors. eta vs tors. theta energy: -2.662
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: 6
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -193.290006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.290006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.334255 (E_RNA)
where:
Base-Base interactions energy: -120.482
where: short stacking energy: -55.878
Base-Backbone interact. energy: -0.174
local terms energy: -72.678767
where:
bonds (distance) C4'-P energy: -14.445
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -17.398
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -162.127508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.127508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.212716 (E_RNA)
where:
Base-Base interactions energy: -104.372
where: short stacking energy: -38.295
Base-Backbone interact. energy: 0.097
local terms energy: -57.937608
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -14.083
flat angles C4'-P-C4' energy: -13.557
flat angles P-C4'-P energy: -9.950
tors. eta vs tors. theta energy: -3.150
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: 1, replica: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -247.546684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.546684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.560890 (E_RNA)
where:
Base-Base interactions energy: -166.445
where: short stacking energy: -69.824
Base-Backbone interact. energy: -0.481
local terms energy: -80.634212
where:
bonds (distance) C4'-P energy: -11.847
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -21.287
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -221.317295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.374722 (E_RNA)
where:
Base-Base interactions energy: -143.478
where: short stacking energy: -57.881
Base-Backbone interact. energy: -0.101
local terms energy: -77.796400
where:
bonds (distance) C4'-P energy: -11.367
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -18.174
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -16.315
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -213.988124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.988124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.022148 (E_RNA)
where:
Base-Base interactions energy: -137.254
where: short stacking energy: -61.366
Base-Backbone interact. energy: -0.458
local terms energy: -76.309652
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -16.928
flat angles P-C4'-P energy: -9.921
tors. eta vs tors. theta energy: -14.124
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -199.218509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.218509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.218509 (E_RNA)
where:
Base-Base interactions energy: -128.245
where: short stacking energy: -58.855
Base-Backbone interact. energy: -0.241
local terms energy: -70.733021
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -11.002
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: 5, replica: 4
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -186.911627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.213526 (E_RNA)
where:
Base-Base interactions energy: -122.174
where: short stacking energy: -56.310
Base-Backbone interact. energy: -0.470
local terms energy: -64.569381
where:
bonds (distance) C4'-P energy: -11.018
bonds (distance) P-C4' energy: -17.042
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -7.786
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: 7
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -195.445173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.445173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.752886 (E_RNA)
where:
Base-Base interactions energy: -126.371
where: short stacking energy: -55.003
Base-Backbone interact. energy: -0.047
local terms energy: -69.334503
where:
bonds (distance) C4'-P energy: -10.848
bonds (distance) P-C4' energy: -15.936
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -12.146
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -196.510243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.510243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.598986 (E_RNA)
where:
Base-Base interactions energy: -131.930
where: short stacking energy: -54.882
Base-Backbone interact. energy: -0.728
local terms energy: -63.941126
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -4.624
tors. eta vs tors. theta energy: -12.748
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: 5
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -180.840792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.840792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.353651 (E_RNA)
where:
Base-Base interactions energy: -112.358
where: short stacking energy: -46.524
Base-Backbone interact. energy: -0.741
local terms energy: -68.255422
where:
bonds (distance) C4'-P energy: -15.964
bonds (distance) P-C4' energy: -13.675
flat angles C4'-P-C4' energy: -16.847
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -11.552
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: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -250.873521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.946171 (E_RNA)
where:
Base-Base interactions energy: -160.666
where: short stacking energy: -72.791
Base-Backbone interact. energy: -0.027
local terms energy: -90.252731
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -17.071
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -22.813
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -214.416505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.416505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.502354 (E_RNA)
where:
Base-Base interactions energy: -135.865
where: short stacking energy: -49.359
Base-Backbone interact. energy: 0.340
local terms energy: -78.976827
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -19.761
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -12.125
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: 8
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -218.007318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.076198 (E_RNA)
where:
Base-Base interactions energy: -141.292
where: short stacking energy: -63.602
Base-Backbone interact. energy: -0.065
local terms energy: -76.719985
where:
bonds (distance) C4'-P energy: -16.394
bonds (distance) P-C4' energy: -16.678
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -15.674
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: 4, replica: 1
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -203.132202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.132202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.146468 (E_RNA)
where:
Base-Base interactions energy: -130.188
where: short stacking energy: -58.502
Base-Backbone interact. energy: -0.145
local terms energy: -72.812808
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -10.313
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: 5, replica: 4
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -185.007720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.007720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.100659 (E_RNA)
where:
Base-Base interactions energy: -117.242
where: short stacking energy: -49.834
Base-Backbone interact. energy: -0.119
local terms energy: -67.739801
where:
bonds (distance) C4'-P energy: -15.610
bonds (distance) P-C4' energy: -16.074
flat angles C4'-P-C4' energy: -14.457
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -8.938
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: 6
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -210.911414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.911414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.029586 (E_RNA)
where:
Base-Base interactions energy: -135.536
where: short stacking energy: -52.469
Base-Backbone interact. energy: -0.215
local terms energy: -75.278506
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -13.854
flat angles P-C4'-P energy: -15.136
tors. eta vs tors. theta energy: -12.474
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -171.305817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.305817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.342678 (E_RNA)
where:
Base-Base interactions energy: -108.680
where: short stacking energy: -43.619
Base-Backbone interact. energy: 1.149
local terms energy: -63.811773
where:
bonds (distance) C4'-P energy: -16.506
bonds (distance) P-C4' energy: -12.119
flat angles C4'-P-C4' energy: -17.592
flat angles P-C4'-P energy: -7.327
tors. eta vs tors. theta energy: -10.267
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: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -177.793425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.793425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.798587 (E_RNA)
where:
Base-Base interactions energy: -120.545
where: short stacking energy: -55.748
Base-Backbone interact. energy: -0.211
local terms energy: -57.041903
where:
bonds (distance) C4'-P energy: -2.112
bonds (distance) P-C4' energy: -17.412
flat angles C4'-P-C4' energy: -12.985
flat angles P-C4'-P energy: -11.197
tors. eta vs tors. theta energy: -13.336
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -259.261938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.261938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.335890 (E_RNA)
where:
Base-Base interactions energy: -165.186
where: short stacking energy: -80.707
Base-Backbone interact. energy: -0.001
local terms energy: -94.149388
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -20.674
flat angles P-C4'-P energy: -12.167
tors. eta vs tors. theta energy: -23.693
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -222.911848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.911848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.081660 (E_RNA)
where:
Base-Base interactions energy: -142.850
where: short stacking energy: -66.372
Base-Backbone interact. energy: -0.970
local terms energy: -79.261610
where:
bonds (distance) C4'-P energy: -15.840
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -16.822
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: 330
Temperature: 1.028571
Total energy: -220.124974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.124974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.141614 (E_RNA)
where:
Base-Base interactions energy: -136.017
where: short stacking energy: -62.558
Base-Backbone interact. energy: -0.206
local terms energy: -83.918940
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -13.874
flat angles P-C4'-P energy: -13.396
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -197.865767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.952898 (E_RNA)
where:
Base-Base interactions energy: -127.306
where: short stacking energy: -59.903
Base-Backbone interact. energy: 0.247
local terms energy: -70.893604
where:
bonds (distance) C4'-P energy: -14.183
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -16.121
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -14.570
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -199.370554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.370554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.383419 (E_RNA)
where:
Base-Base interactions energy: -123.571
where: short stacking energy: -55.017
Base-Backbone interact. energy: 0.036
local terms energy: -75.848801
where:
bonds (distance) C4'-P energy: -16.158
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -20.433
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -14.232
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: 6, replica: 4
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -184.706090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.706090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.706090 (E_RNA)
where:
Base-Base interactions energy: -115.881
where: short stacking energy: -52.534
Base-Backbone interact. energy: -0.091
local terms energy: -68.734534
where:
bonds (distance) C4'-P energy: -13.646
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -9.279
tors. eta vs tors. theta energy: -8.500
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: 7, replica: 7
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -179.448893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.586017 (E_RNA)
where:
Base-Base interactions energy: -117.069
where: short stacking energy: -59.383
Base-Backbone interact. energy: -0.508
local terms energy: -62.009331
where:
bonds (distance) C4'-P energy: -17.043
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -10.282
flat angles P-C4'-P energy: 0.020
tors. eta vs tors. theta energy: -16.068
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: 5
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -179.738914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.773544 (E_RNA)
where:
Base-Base interactions energy: -129.218
where: short stacking energy: -58.372
Base-Backbone interact. energy: -0.381
local terms energy: -50.173883
where:
bonds (distance) C4'-P energy: -9.568
bonds (distance) P-C4' energy: -11.701
flat angles C4'-P-C4' energy: -13.216
flat angles P-C4'-P energy: -5.294
tors. eta vs tors. theta energy: -10.396
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: 1, replica: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -256.319728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.319728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.393572 (E_RNA)
where:
Base-Base interactions energy: -164.749
where: short stacking energy: -86.731
Base-Backbone interact. energy: -0.000
local terms energy: -91.644001
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -19.653
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -24.947
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -223.373420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.373420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.388374 (E_RNA)
where:
Base-Base interactions energy: -137.108
where: short stacking energy: -62.223
Base-Backbone interact. energy: -0.790
local terms energy: -85.489714
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -20.986
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -16.716
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: 2
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -227.082690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.082690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.296005 (E_RNA)
where:
Base-Base interactions energy: -152.720
where: short stacking energy: -70.236
Base-Backbone interact. energy: -0.781
local terms energy: -73.794816
where:
bonds (distance) C4'-P energy: -10.182
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -9.063
tors. eta vs tors. theta energy: -17.410
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: 6
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -195.130973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.130973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.142716 (E_RNA)
where:
Base-Base interactions energy: -129.993
where: short stacking energy: -54.930
Base-Backbone interact. energy: -0.157
local terms energy: -64.992665
where:
bonds (distance) C4'-P energy: -11.270
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -13.980
flat angles P-C4'-P energy: -10.094
tors. eta vs tors. theta energy: -10.380
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: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -210.208154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.208154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.419208 (E_RNA)
where:
Base-Base interactions energy: -135.079
where: short stacking energy: -59.680
Base-Backbone interact. energy: -0.070
local terms energy: -75.270241
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -14.212
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -15.494
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: 7
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -192.077649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.077649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.365508 (E_RNA)
where:
Base-Base interactions energy: -118.760
where: short stacking energy: -58.498
Base-Backbone interact. energy: -0.022
local terms energy: -73.583854
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -16.772
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -9.288
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: 4
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -173.120810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.290901 (E_RNA)
where:
Base-Base interactions energy: -115.344
where: short stacking energy: -49.100
Base-Backbone interact. energy: -0.142
local terms energy: -57.805382
where:
bonds (distance) C4'-P energy: -17.010
bonds (distance) P-C4' energy: -14.150
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -4.725
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -184.865907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.865907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.868700 (E_RNA)
where:
Base-Base interactions energy: -119.435
where: short stacking energy: -48.150
Base-Backbone interact. energy: -0.694
local terms energy: -64.739548
where:
bonds (distance) C4'-P energy: -11.136
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -13.992
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -9.307
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -242.442219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.531633 (E_RNA)
where:
Base-Base interactions energy: -157.220
where: short stacking energy: -79.178
Base-Backbone interact. energy: -0.001
local terms energy: -85.311229
where:
bonds (distance) C4'-P energy: -16.432
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -22.222
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: 332
Temperature: 0.964286
Total energy: -227.528035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.528035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.587023 (E_RNA)
where:
Base-Base interactions energy: -147.422
where: short stacking energy: -64.648
Base-Backbone interact. energy: -0.177
local terms energy: -79.988367
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -14.355
flat angles C4'-P-C4' energy: -17.755
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: -18.093
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: 6
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -211.180671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.180671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.319958 (E_RNA)
where:
Base-Base interactions energy: -138.101
where: short stacking energy: -64.411
Base-Backbone interact. energy: -0.041
local terms energy: -73.177961
where:
bonds (distance) C4'-P energy: -14.974
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -13.884
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -222.481036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.481036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.481036 (E_RNA)
where:
Base-Base interactions energy: -148.720
where: short stacking energy: -71.530
Base-Backbone interact. energy: -0.682
local terms energy: -73.079514
where:
bonds (distance) C4'-P energy: -14.453
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -18.560
flat angles P-C4'-P energy: -5.611
tors. eta vs tors. theta energy: -18.261
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: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -214.193935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.224130 (E_RNA)
where:
Base-Base interactions energy: -132.082
where: short stacking energy: -60.269
Base-Backbone interact. energy: 1.041
local terms energy: -83.183336
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -18.682
flat angles C4'-P-C4' energy: -16.377
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -17.416
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: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -198.247319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.247319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.288251 (E_RNA)
where:
Base-Base interactions energy: -117.647
where: short stacking energy: -57.277
Base-Backbone interact. energy: -1.498
local terms energy: -79.143345
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -12.463
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -188.050970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.050970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.050974 (E_RNA)
where:
Base-Base interactions energy: -128.462
where: short stacking energy: -55.823
Base-Backbone interact. energy: -0.754
local terms energy: -58.835047
where:
bonds (distance) C4'-P energy: -11.182
bonds (distance) P-C4' energy: -17.108
flat angles C4'-P-C4' energy: -9.897
flat angles P-C4'-P energy: -7.595
tors. eta vs tors. theta energy: -13.052
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: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -158.021696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.021696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.092734 (E_RNA)
where:
Base-Base interactions energy: -95.927
where: short stacking energy: -37.658
Base-Backbone interact. energy: 0.255
local terms energy: -62.420577
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -16.211
flat angles C4'-P-C4' energy: -16.005
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -6.192
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: 1, replica: 3
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -243.447082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.755746 (E_RNA)
where:
Base-Base interactions energy: -157.743
where: short stacking energy: -78.606
Base-Backbone interact. energy: -0.857
local terms energy: -85.155913
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -17.294
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -21.802
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: 8
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -228.507725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.507725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.553027 (E_RNA)
where:
Base-Base interactions energy: -148.161
where: short stacking energy: -69.587
Base-Backbone interact. energy: -0.112
local terms energy: -80.279663
where:
bonds (distance) C4'-P energy: -10.970
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -20.619
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -15.187
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: 3, replica: 6
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -213.576944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.576944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.599315 (E_RNA)
where:
Base-Base interactions energy: -141.555
where: short stacking energy: -61.745
Base-Backbone interact. energy: -0.114
local terms energy: -71.929803
where:
bonds (distance) C4'-P energy: -13.370
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -13.338
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -238.423359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.423359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.438134 (E_RNA)
where:
Base-Base interactions energy: -144.854
where: short stacking energy: -74.062
Base-Backbone interact. energy: 0.206
local terms energy: -93.791059
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -18.543
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -23.172
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: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -226.461927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.461927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.487224 (E_RNA)
where:
Base-Base interactions energy: -154.894
where: short stacking energy: -68.197
Base-Backbone interact. energy: -0.348
local terms energy: -71.244941
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -16.862
flat angles P-C4'-P energy: -6.418
tors. eta vs tors. theta energy: -19.312
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: 6, replica: 5
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -186.052866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.052866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.194001 (E_RNA)
where:
Base-Base interactions energy: -129.566
where: short stacking energy: -52.304
Base-Backbone interact. energy: 0.263
local terms energy: -56.890786
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -3.864
flat angles C4'-P-C4' energy: -15.682
flat angles P-C4'-P energy: -14.058
tors. eta vs tors. theta energy: -6.924
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -158.874735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.874735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.295694 (E_RNA)
where:
Base-Base interactions energy: -96.797
where: short stacking energy: -41.129
Base-Backbone interact. energy: 0.316
local terms energy: -62.813952
where:
bonds (distance) C4'-P energy: -16.516
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: 0.077
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -171.635729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.635729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.777256 (E_RNA)
where:
Base-Base interactions energy: -105.958
where: short stacking energy: -48.702
Base-Backbone interact. energy: -0.281
local terms energy: -65.538663
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -12.666
flat angles C4'-P-C4' energy: -12.224
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -12.534
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: 1, replica: 3
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -242.193477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.193477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.299177 (E_RNA)
where:
Base-Base interactions energy: -154.195
where: short stacking energy: -76.389
Base-Backbone interact. energy: -0.004
local terms energy: -88.100787
where:
bonds (distance) C4'-P energy: -15.227
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: -21.775
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -236.991016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.991016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.012054 (E_RNA)
where:
Base-Base interactions energy: -161.233
where: short stacking energy: -79.535
Base-Backbone interact. energy: 0.185
local terms energy: -75.963973
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -16.225
flat angles P-C4'-P energy: -9.889
tors. eta vs tors. theta energy: -20.792
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: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -229.104776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.154556 (E_RNA)
where:
Base-Base interactions energy: -150.614
where: short stacking energy: -74.847
Base-Backbone interact. energy: -0.403
local terms energy: -78.138271
where:
bonds (distance) C4'-P energy: -16.183
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -18.349
flat angles P-C4'-P energy: -7.665
tors. eta vs tors. theta energy: -18.604
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -225.168799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.168799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.200804 (E_RNA)
where:
Base-Base interactions energy: -145.370
where: short stacking energy: -65.176
Base-Backbone interact. energy: -0.074
local terms energy: -79.757045
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -16.926
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -200.671184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.671184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.728420 (E_RNA)
where:
Base-Base interactions energy: -134.961
where: short stacking energy: -59.929
Base-Backbone interact. energy: -0.434
local terms energy: -65.334128
where:
bonds (distance) C4'-P energy: -13.993
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -15.951
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -13.507
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: 2
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -222.809713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.809713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.984425 (E_RNA)
where:
Base-Base interactions energy: -146.715
where: short stacking energy: -68.807
Base-Backbone interact. energy: -0.304
local terms energy: -75.965253
where:
bonds (distance) C4'-P energy: -13.489
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -17.062
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: 334
Temperature: 1.285714
Total energy: -165.404833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.539000 (E_RNA)
where:
Base-Base interactions energy: -99.909
where: short stacking energy: -44.123
Base-Backbone interact. energy: -0.155
local terms energy: -65.475591
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -5.833
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: 334
Temperature: 1.350000
Total energy: -159.123490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.123490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.217558 (E_RNA)
where:
Base-Base interactions energy: -97.453
where: short stacking energy: -37.274
Base-Backbone interact. energy: -0.976
local terms energy: -60.788595
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -13.165
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -4.214
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: 1, replica: 3
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -245.441368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.441368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.522670 (E_RNA)
where:
Base-Base interactions energy: -153.941
where: short stacking energy: -74.012
Base-Backbone interact. energy: -0.648
local terms energy: -90.933917
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -21.661
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: 335
Temperature: 0.964286
Total energy: -240.842293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.842293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.917298 (E_RNA)
where:
Base-Base interactions energy: -152.075
where: short stacking energy: -70.551
Base-Backbone interact. energy: 0.034
local terms energy: -88.875588
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -21.833
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -230.497072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.497072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.654077 (E_RNA)
where:
Base-Base interactions energy: -146.031
where: short stacking energy: -74.873
Base-Backbone interact. energy: -0.003
local terms energy: -84.619746
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -16.113
flat angles P-C4'-P energy: -11.991
tors. eta vs tors. theta energy: -20.105
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: 5
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -200.699452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.699452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.894761 (E_RNA)
where:
Base-Base interactions energy: -134.759
where: short stacking energy: -56.306
Base-Backbone interact. energy: -0.638
local terms energy: -65.497297
where:
bonds (distance) C4'-P energy: -14.656
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -9.259
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: 6
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -207.876068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.876068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.286762 (E_RNA)
where:
Base-Base interactions energy: -137.503
where: short stacking energy: -54.840
Base-Backbone interact. energy: -0.117
local terms energy: -70.666586
where:
bonds (distance) C4'-P energy: -14.320
bonds (distance) P-C4' energy: -11.502
flat angles C4'-P-C4' energy: -18.726
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -12.770
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: 6, replica: 2
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -207.117675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.150293 (E_RNA)
where:
Base-Base interactions energy: -133.277
where: short stacking energy: -57.037
Base-Backbone interact. energy: -0.503
local terms energy: -73.369861
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -9.294
tors. eta vs tors. theta energy: -14.712
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: 4
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -187.170724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.170724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.186915 (E_RNA)
where:
Base-Base interactions energy: -115.902
where: short stacking energy: -48.344
Base-Backbone interact. energy: -0.362
local terms energy: -70.922836
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -13.799
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -5.291
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: 8, replica: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -144.611761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.611761 (E_RNA)
where:
Base-Base interactions energy: -93.415
where: short stacking energy: -35.323
Base-Backbone interact. energy: -0.125
local terms energy: -51.072103
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -7.640
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -8.960
tors. eta vs tors. theta energy: -2.119
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: 1, replica: 8
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -240.639167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.639167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.648969 (E_RNA)
where:
Base-Base interactions energy: -154.657
where: short stacking energy: -80.114
Base-Backbone interact. energy: -0.309
local terms energy: -85.682166
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -10.330
flat angles C4'-P-C4' energy: -20.546
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -21.876
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: 2, replica: 3
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -235.931294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.931294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.972421 (E_RNA)
where:
Base-Base interactions energy: -151.101
where: short stacking energy: -68.143
Base-Backbone interact. energy: -0.076
local terms energy: -84.794961
where:
bonds (distance) C4'-P energy: -13.098
bonds (distance) P-C4' energy: -17.711
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -20.639
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -239.560576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.560576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.591646 (E_RNA)
where:
Base-Base interactions energy: -160.160
where: short stacking energy: -80.257
Base-Backbone interact. energy: -0.107
local terms energy: -79.325511
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -14.789
flat angles C4'-P-C4' energy: -16.115
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -22.248
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: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -195.314496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.314496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.327841 (E_RNA)
where:
Base-Base interactions energy: -135.011
where: short stacking energy: -56.517
Base-Backbone interact. energy: 2.007
local terms energy: -62.323607
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -9.744
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -6.530
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -204.270366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.270366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.379842 (E_RNA)
where:
Base-Base interactions energy: -137.353
where: short stacking energy: -58.997
Base-Backbone interact. energy: -0.042
local terms energy: -66.985460
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -12.598
flat angles C4'-P-C4' energy: -11.069
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -16.013
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -202.644866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.775860 (E_RNA)
where:
Base-Base interactions energy: -128.825
where: short stacking energy: -54.311
Base-Backbone interact. energy: -0.033
local terms energy: -73.918089
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -11.866
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: 7, replica: 4
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -164.016115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.016115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.551014 (E_RNA)
where:
Base-Base interactions energy: -108.021
where: short stacking energy: -41.547
Base-Backbone interact. energy: -0.583
local terms energy: -55.946757
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -11.615
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -7.297
tors. eta vs tors. theta energy: -9.231
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -154.532658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.532658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.600496 (E_RNA)
where:
Base-Base interactions energy: -97.251
where: short stacking energy: -35.992
Base-Backbone interact. energy: -0.348
local terms energy: -57.000804
where:
bonds (distance) C4'-P energy: -11.845
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -16.701
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -4.024
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -249.661309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.661309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.721751 (E_RNA)
where:
Base-Base interactions energy: -155.427
where: short stacking energy: -75.363
Base-Backbone interact. energy: -0.475
local terms energy: -93.819560
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -19.332
flat angles P-C4'-P energy: -15.008
tors. eta vs tors. theta energy: -21.495
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: 337
Temperature: 0.964286
Total energy: -247.855997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.855997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.935084 (E_RNA)
where:
Base-Base interactions energy: -162.543
where: short stacking energy: -77.358
Base-Backbone interact. energy: -0.032
local terms energy: -85.360019
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -21.085
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: 3
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -227.839250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.839250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.910510 (E_RNA)
where:
Base-Base interactions energy: -145.830
where: short stacking energy: -70.469
Base-Backbone interact. energy: 0.805
local terms energy: -82.884795
where:
bonds (distance) C4'-P energy: -18.562
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -11.829
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -226.142091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.142091 (E_RNA)
where:
Base-Base interactions energy: -144.694
where: short stacking energy: -67.077
Base-Backbone interact. energy: -0.097
local terms energy: -81.351331
where:
bonds (distance) C4'-P energy: -19.355
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -6.516
tors. eta vs tors. theta energy: -18.491
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: 5, replica: 5
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -204.854499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.854499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.910856 (E_RNA)
where:
Base-Base interactions energy: -131.850
where: short stacking energy: -61.221
Base-Backbone interact. energy: -0.015
local terms energy: -73.045410
where:
bonds (distance) C4'-P energy: -19.319
bonds (distance) P-C4' energy: -11.940
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -18.255
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: 6
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -194.994114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.994114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.107737 (E_RNA)
where:
Base-Base interactions energy: -136.011
where: short stacking energy: -62.097
Base-Backbone interact. energy: -0.529
local terms energy: -58.567889
where:
bonds (distance) C4'-P energy: -11.718
bonds (distance) P-C4' energy: -10.976
flat angles C4'-P-C4' energy: -14.817
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -7.567
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: 4
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -165.156778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.156778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.552602 (E_RNA)
where:
Base-Base interactions energy: -102.763
where: short stacking energy: -48.742
Base-Backbone interact. energy: -0.293
local terms energy: -62.496390
where:
bonds (distance) C4'-P energy: -7.019
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -15.225
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -11.771
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: 337
Temperature: 1.350000
Total energy: -156.668645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.668645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.816927 (E_RNA)
where:
Base-Base interactions energy: -103.434
where: short stacking energy: -52.759
Base-Backbone interact. energy: -0.237
local terms energy: -53.145957
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -17.524
flat angles C4'-P-C4' energy: -13.243
flat angles P-C4'-P energy: -6.415
tors. eta vs tors. theta energy: -3.646
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -254.743269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.743269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.811859 (E_RNA)
where:
Base-Base interactions energy: -162.785
where: short stacking energy: -88.414
Base-Backbone interact. energy: -0.469
local terms energy: -91.558011
where:
bonds (distance) C4'-P energy: -15.599
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -19.475
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -24.639
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -237.930212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.930212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.932995 (E_RNA)
where:
Base-Base interactions energy: -152.701
where: short stacking energy: -74.802
Base-Backbone interact. energy: -0.147
local terms energy: -85.085325
where:
bonds (distance) C4'-P energy: -17.226
bonds (distance) P-C4' energy: -17.397
flat angles C4'-P-C4' energy: -19.585
flat angles P-C4'-P energy: -9.964
tors. eta vs tors. theta energy: -20.913
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -216.637718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.752555 (E_RNA)
where:
Base-Base interactions energy: -136.809
where: short stacking energy: -56.406
Base-Backbone interact. energy: -0.229
local terms energy: -79.713995
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -15.743
flat angles P-C4'-P energy: -10.275
tors. eta vs tors. theta energy: -14.792
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -223.505343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.505343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.530745 (E_RNA)
where:
Base-Base interactions energy: -158.781
where: short stacking energy: -69.346
Base-Backbone interact. energy: -0.422
local terms energy: -64.327969
where:
bonds (distance) C4'-P energy: -11.610
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -12.121
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -13.574
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -201.459452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.459452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.459452 (E_RNA)
where:
Base-Base interactions energy: -129.886
where: short stacking energy: -55.351
Base-Backbone interact. energy: -0.097
local terms energy: -71.476066
where:
bonds (distance) C4'-P energy: -14.932
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -6.181
tors. eta vs tors. theta energy: -15.373
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: 6, replica: 5
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -203.287313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.287313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.310201 (E_RNA)
where:
Base-Base interactions energy: -135.621
where: short stacking energy: -59.832
Base-Backbone interact. energy: -0.245
local terms energy: -67.443724
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -12.504
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -7.917
tors. eta vs tors. theta energy: -13.884
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: 7, replica: 7
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -164.768116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.768116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.794789 (E_RNA)
where:
Base-Base interactions energy: -115.191
where: short stacking energy: -44.603
Base-Backbone interact. energy: 1.239
local terms energy: -50.843038
where:
bonds (distance) C4'-P energy: -10.954
bonds (distance) P-C4' energy: -15.145
flat angles C4'-P-C4' energy: -12.649
flat angles P-C4'-P energy: -9.416
tors. eta vs tors. theta energy: -2.679
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: 8, replica: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -160.755737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.755737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.876569 (E_RNA)
where:
Base-Base interactions energy: -98.065
where: short stacking energy: -34.545
Base-Backbone interact. energy: -0.228
local terms energy: -62.583031
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -7.677
tors. eta vs tors. theta energy: -5.929
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: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -253.070909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.070909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.070909 (E_RNA)
where:
Base-Base interactions energy: -168.302
where: short stacking energy: -82.684
Base-Backbone interact. energy: -0.013
local terms energy: -84.756097
where:
bonds (distance) C4'-P energy: -15.212
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -20.976
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: 3
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -245.488405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.488405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.488405 (E_RNA)
where:
Base-Base interactions energy: -157.147
where: short stacking energy: -77.633
Base-Backbone interact. energy: -0.803
local terms energy: -87.538391
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -16.585
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -20.260
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: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -245.848235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.848235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.954222 (E_RNA)
where:
Base-Base interactions energy: -160.806
where: short stacking energy: -77.303
Base-Backbone interact. energy: -0.549
local terms energy: -84.599489
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -20.781
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: 2
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -231.286235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.286235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.405738 (E_RNA)
where:
Base-Base interactions energy: -147.173
where: short stacking energy: -67.797
Base-Backbone interact. energy: -0.217
local terms energy: -84.016372
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -14.249
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -16.454
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: 6
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -209.462576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.462576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.505471 (E_RNA)
where:
Base-Base interactions energy: -136.588
where: short stacking energy: -58.194
Base-Backbone interact. energy: -0.036
local terms energy: -72.881608
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -16.358
flat angles C4'-P-C4' energy: -18.737
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -16.383
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: 339
Temperature: 1.221429
Total energy: -187.279968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.279968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.279968 (E_RNA)
where:
Base-Base interactions energy: -124.943
where: short stacking energy: -57.476
Base-Backbone interact. energy: -0.366
local terms energy: -61.971444
where:
bonds (distance) C4'-P energy: -8.418
bonds (distance) P-C4' energy: -13.494
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -13.144
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: 7, replica: 7
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -176.842150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.842150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.842150 (E_RNA)
where:
Base-Base interactions energy: -106.861
where: short stacking energy: -46.396
Base-Backbone interact. energy: -0.053
local terms energy: -69.928006
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -13.222
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -8.685
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: 8, replica: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -157.468814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.468814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.865073 (E_RNA)
where:
Base-Base interactions energy: -106.888
where: short stacking energy: -40.591
Base-Backbone interact. energy: -0.107
local terms energy: -50.870526
where:
bonds (distance) C4'-P energy: -9.946
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -13.866
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -3.311
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -248.421101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.421101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.427874 (E_RNA)
where:
Base-Base interactions energy: -161.114
where: short stacking energy: -78.516
Base-Backbone interact. energy: -0.002
local terms energy: -87.311825
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -21.639
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -21.531
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -247.132462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.132462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.391970 (E_RNA)
where:
Base-Base interactions energy: -157.597
where: short stacking energy: -77.592
Base-Backbone interact. energy: -0.608
local terms energy: -89.187433
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -24.432
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -245.069212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.069212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.074729 (E_RNA)
where:
Base-Base interactions energy: -161.393
where: short stacking energy: -75.133
Base-Backbone interact. energy: -0.042
local terms energy: -83.639324
where:
bonds (distance) C4'-P energy: -15.252
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -19.707
flat angles P-C4'-P energy: -10.463
tors. eta vs tors. theta energy: -20.582
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -219.734097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.799348 (E_RNA)
where:
Base-Base interactions energy: -138.106
where: short stacking energy: -60.909
Base-Backbone interact. energy: -0.103
local terms energy: -81.590813
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -16.836
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -17.732
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: 5
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -218.436094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.436094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.491355 (E_RNA)
where:
Base-Base interactions energy: -135.249
where: short stacking energy: -66.629
Base-Backbone interact. energy: -0.101
local terms energy: -83.140805
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -15.588
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -22.121
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: 6
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -205.953467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.953467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.178637 (E_RNA)
where:
Base-Base interactions energy: -136.729
where: short stacking energy: -62.906
Base-Backbone interact. energy: -0.176
local terms energy: -69.273900
where:
bonds (distance) C4'-P energy: -11.275
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -13.243
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -16.738
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -160.511704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.511704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.669557 (E_RNA)
where:
Base-Base interactions energy: -108.412
where: short stacking energy: -48.317
Base-Backbone interact. energy: -0.153
local terms energy: -52.104296
where:
bonds (distance) C4'-P energy: -6.864
bonds (distance) P-C4' energy: -20.903
flat angles C4'-P-C4' energy: -11.081
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -163.589085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.589085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.631690 (E_RNA)
where:
Base-Base interactions energy: -103.831
where: short stacking energy: -41.886
Base-Backbone interact. energy: -0.509
local terms energy: -59.291150
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -7.397
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: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -250.828636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.877914 (E_RNA)
where:
Base-Base interactions energy: -164.789
where: short stacking energy: -82.192
Base-Backbone interact. energy: -0.420
local terms energy: -85.669318
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -18.493
flat angles C4'-P-C4' energy: -14.202
flat angles P-C4'-P energy: -15.618
tors. eta vs tors. theta energy: -22.736
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -257.986834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.986834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.026851 (E_RNA)
where:
Base-Base interactions energy: -166.530
where: short stacking energy: -80.131
Base-Backbone interact. energy: -1.013
local terms energy: -90.484633
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -19.417
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -22.767
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -228.881290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.881290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.073151 (E_RNA)
where:
Base-Base interactions energy: -144.124
where: short stacking energy: -69.811
Base-Backbone interact. energy: -0.073
local terms energy: -84.876523
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -19.629
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -21.317
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: 4, replica: 5
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -226.602561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.602561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.708303 (E_RNA)
where:
Base-Base interactions energy: -145.122
where: short stacking energy: -67.079
Base-Backbone interact. energy: -0.008
local terms energy: -81.578084
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -20.865
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -226.044312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.172444 (E_RNA)
where:
Base-Base interactions energy: -145.949
where: short stacking energy: -71.692
Base-Backbone interact. energy: -0.121
local terms energy: -80.102069
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -12.801
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: -21.374
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: 4
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -159.781100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.781100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.853460 (E_RNA)
where:
Base-Base interactions energy: -102.794
where: short stacking energy: -43.920
Base-Backbone interact. energy: -0.533
local terms energy: -56.526485
where:
bonds (distance) C4'-P energy: -11.792
bonds (distance) P-C4' energy: -14.090
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -0.600
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -184.347584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.457505 (E_RNA)
where:
Base-Base interactions energy: -121.834
where: short stacking energy: -53.358
Base-Backbone interact. energy: -0.939
local terms energy: -61.684568
where:
bonds (distance) C4'-P energy: -9.744
bonds (distance) P-C4' energy: -12.793
flat angles C4'-P-C4' energy: -15.786
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -12.105
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -149.214210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.214210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.388870 (E_RNA)
where:
Base-Base interactions energy: -99.178
where: short stacking energy: -44.287
Base-Backbone interact. energy: -0.166
local terms energy: -50.043958
where:
bonds (distance) C4'-P energy: -14.474
bonds (distance) P-C4' energy: -11.216
flat angles C4'-P-C4' energy: -11.274
flat angles P-C4'-P energy: -10.505
tors. eta vs tors. theta energy: -2.575
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -254.889554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.889554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.985647 (E_RNA)
where:
Base-Base interactions energy: -163.119
where: short stacking energy: -81.414
Base-Backbone interact. energy: -0.005
local terms energy: -91.861747
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -19.086
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -25.253
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -249.670551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.670551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.825120 (E_RNA)
where:
Base-Base interactions energy: -161.989
where: short stacking energy: -84.125
Base-Backbone interact. energy: -0.203
local terms energy: -87.633685
where:
bonds (distance) C4'-P energy: -12.644
bonds (distance) P-C4' energy: -18.387
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -25.768
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -235.344075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.344075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.452007 (E_RNA)
where:
Base-Base interactions energy: -154.815
where: short stacking energy: -75.150
Base-Backbone interact. energy: -0.592
local terms energy: -80.044599
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -15.636
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -20.188
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: 342
Temperature: 1.092857
Total energy: -221.859659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.894502 (E_RNA)
where:
Base-Base interactions energy: -141.990
where: short stacking energy: -59.961
Base-Backbone interact. energy: -0.420
local terms energy: -79.484435
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -17.042
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -16.520
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: 5, replica: 8
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -219.565454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.565454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.587783 (E_RNA)
where:
Base-Base interactions energy: -144.790
where: short stacking energy: -70.720
Base-Backbone interact. energy: -0.522
local terms energy: -74.275655
where:
bonds (distance) C4'-P energy: -15.583
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -17.156
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -168.354305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.354305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.427056 (E_RNA)
where:
Base-Base interactions energy: -115.039
where: short stacking energy: -47.583
Base-Backbone interact. energy: 3.348
local terms energy: -56.735894
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -12.705
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: -8.027
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: 7, replica: 7
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -171.030955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.030955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.093355 (E_RNA)
where:
Base-Base interactions energy: -122.744
where: short stacking energy: -47.229
Base-Backbone interact. energy: -0.139
local terms energy: -48.210696
where:
bonds (distance) C4'-P energy: -9.564
bonds (distance) P-C4' energy: -11.110
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -2.381
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: 8, replica: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -180.429686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.429686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.486599 (E_RNA)
where:
Base-Base interactions energy: -121.671
where: short stacking energy: -50.144
Base-Backbone interact. energy: -0.993
local terms energy: -57.822306
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -14.534
flat angles C4'-P-C4' energy: -11.787
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -7.035
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: 1, replica: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -254.833844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.833844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.833844 (E_RNA)
where:
Base-Base interactions energy: -168.478
where: short stacking energy: -80.683
Base-Backbone interact. energy: -0.589
local terms energy: -85.766496
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -20.566
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -23.261
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: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -253.622010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.622010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.903813 (E_RNA)
where:
Base-Base interactions energy: -164.173
where: short stacking energy: -77.057
Base-Backbone interact. energy: -0.055
local terms energy: -89.675732
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -17.349
flat angles P-C4'-P energy: -11.472
tors. eta vs tors. theta energy: -24.028
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -225.474830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.474830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.474830 (E_RNA)
where:
Base-Base interactions energy: -151.541
where: short stacking energy: -72.952
Base-Backbone interact. energy: -0.042
local terms energy: -73.891465
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -18.158
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: 8
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -223.664539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.664539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.698811 (E_RNA)
where:
Base-Base interactions energy: -146.967
where: short stacking energy: -64.646
Base-Backbone interact. energy: -0.923
local terms energy: -75.809667
where:
bonds (distance) C4'-P energy: -9.527
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -15.528
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -15.730
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: 343
Temperature: 1.157143
Total energy: -209.609952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.609952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.642402 (E_RNA)
where:
Base-Base interactions energy: -139.990
where: short stacking energy: -60.765
Base-Backbone interact. energy: -0.856
local terms energy: -68.796782
where:
bonds (distance) C4'-P energy: -13.836
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -13.755
flat angles P-C4'-P energy: -8.949
tors. eta vs tors. theta energy: -14.629
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -176.417234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.417234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.638084 (E_RNA)
where:
Base-Base interactions energy: -119.671
where: short stacking energy: -55.407
Base-Backbone interact. energy: 0.826
local terms energy: -57.793188
where:
bonds (distance) C4'-P energy: -13.629
bonds (distance) P-C4' energy: -8.380
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -8.335
tors. eta vs tors. theta energy: -9.757
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -165.256449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.256449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.751905 (E_RNA)
where:
Base-Base interactions energy: -102.761
where: short stacking energy: -51.689
Base-Backbone interact. energy: -0.362
local terms energy: -62.628783
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -10.822
flat angles C4'-P-C4' energy: -18.388
flat angles P-C4'-P energy: -6.678
tors. eta vs tors. theta energy: -9.879
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -156.010805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.010805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.129030 (E_RNA)
where:
Base-Base interactions energy: -102.598
where: short stacking energy: -39.479
Base-Backbone interact. energy: -0.009
local terms energy: -53.522593
where:
bonds (distance) C4'-P energy: -11.478
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -12.656
flat angles P-C4'-P energy: -7.967
tors. eta vs tors. theta energy: -4.516
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: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -255.474403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.474403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.591200 (E_RNA)
where:
Base-Base interactions energy: -158.861
where: short stacking energy: -78.487
Base-Backbone interact. energy: -0.002
local terms energy: -96.727721
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -19.012
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -23.907
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -242.947587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.947587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.118689 (E_RNA)
where:
Base-Base interactions energy: -163.628
where: short stacking energy: -77.119
Base-Backbone interact. energy: -0.596
local terms energy: -78.895019
where:
bonds (distance) C4'-P energy: -15.169
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -15.797
flat angles P-C4'-P energy: -9.402
tors. eta vs tors. theta energy: -20.589
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: 5
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -220.039575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.039575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.209045 (E_RNA)
where:
Base-Base interactions energy: -141.929
where: short stacking energy: -67.177
Base-Backbone interact. energy: -0.026
local terms energy: -78.254138
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -17.409
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -19.686
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -205.781213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.781213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.873433 (E_RNA)
where:
Base-Base interactions energy: -134.403
where: short stacking energy: -55.107
Base-Backbone interact. energy: 1.552
local terms energy: -73.023177
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -10.191
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -188.256992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.256992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.289477 (E_RNA)
where:
Base-Base interactions energy: -128.367
where: short stacking energy: -58.934
Base-Backbone interact. energy: -0.301
local terms energy: -59.621423
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -15.930
flat angles P-C4'-P energy: -9.650
tors. eta vs tors. theta energy: -6.702
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -216.036191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.036191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.086150 (E_RNA)
where:
Base-Base interactions energy: -139.119
where: short stacking energy: -57.004
Base-Backbone interact. energy: -0.774
local terms energy: -76.192523
where:
bonds (distance) C4'-P energy: -11.692
bonds (distance) P-C4' energy: -18.282
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -15.101
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: 7, replica: 6
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -182.366505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.366505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.417408 (E_RNA)
where:
Base-Base interactions energy: -117.265
where: short stacking energy: -48.228
Base-Backbone interact. energy: -0.239
local terms energy: -64.912873
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -12.814
flat angles C4'-P-C4' energy: -15.291
flat angles P-C4'-P energy: -6.899
tors. eta vs tors. theta energy: -13.718
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: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -178.846902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.846902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.947193 (E_RNA)
where:
Base-Base interactions energy: -117.218
where: short stacking energy: -47.200
Base-Backbone interact. energy: -0.513
local terms energy: -61.215604
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -6.543
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -8.080
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: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -277.885887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.949227 (E_RNA)
where:
Base-Base interactions energy: -176.473
where: short stacking energy: -78.741
Base-Backbone interact. energy: -0.473
local terms energy: -101.003394
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -20.549
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -25.366
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: 3
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -238.332581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.332581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.452184 (E_RNA)
where:
Base-Base interactions energy: -163.795
where: short stacking energy: -73.656
Base-Backbone interact. energy: -0.525
local terms energy: -74.132491
where:
bonds (distance) C4'-P energy: -14.353
bonds (distance) P-C4' energy: -12.956
flat angles C4'-P-C4' energy: -18.031
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -16.827
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: 5
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -221.565402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.565402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.044711 (E_RNA)
where:
Base-Base interactions energy: -148.505
where: short stacking energy: -69.601
Base-Backbone interact. energy: -0.045
local terms energy: -73.494671
where:
bonds (distance) C4'-P energy: -11.575
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -11.055
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -198.431831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.431831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.455084 (E_RNA)
where:
Base-Base interactions energy: -123.042
where: short stacking energy: -62.323
Base-Backbone interact. energy: -0.421
local terms energy: -74.993035
where:
bonds (distance) C4'-P energy: -17.882
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -11.589
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: 5, replica: 8
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -212.590032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.590032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.590032 (E_RNA)
where:
Base-Base interactions energy: -146.721
where: short stacking energy: -59.237
Base-Backbone interact. energy: 0.792
local terms energy: -66.660418
where:
bonds (distance) C4'-P energy: -15.285
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -12.632
flat angles P-C4'-P energy: -6.023
tors. eta vs tors. theta energy: -13.324
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: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -216.895783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.895783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.418239 (E_RNA)
where:
Base-Base interactions energy: -142.286
where: short stacking energy: -61.173
Base-Backbone interact. energy: -0.189
local terms energy: -74.943910
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -14.038
flat angles P-C4'-P energy: -13.486
tors. eta vs tors. theta energy: -16.620
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: 6
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -183.256534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.256534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.263704 (E_RNA)
where:
Base-Base interactions energy: -116.565
where: short stacking energy: -52.914
Base-Backbone interact. energy: -0.115
local terms energy: -66.583736
where:
bonds (distance) C4'-P energy: -9.476
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -12.428
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -15.470
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -171.953452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.953452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.108032 (E_RNA)
where:
Base-Base interactions energy: -116.179
where: short stacking energy: -54.957
Base-Backbone interact. energy: 1.384
local terms energy: -57.312771
where:
bonds (distance) C4'-P energy: -9.258
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -8.312
tors. eta vs tors. theta energy: -3.203
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: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -259.092588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.092588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.218025 (E_RNA)
where:
Base-Base interactions energy: -166.907
where: short stacking energy: -84.147
Base-Backbone interact. energy: -0.012
local terms energy: -92.298402
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -15.363
flat angles C4'-P-C4' energy: -19.132
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -25.853
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -232.991245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.991245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.101824 (E_RNA)
where:
Base-Base interactions energy: -151.198
where: short stacking energy: -74.337
Base-Backbone interact. energy: -0.097
local terms energy: -81.807045
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -16.614
flat angles P-C4'-P energy: -7.564
tors. eta vs tors. theta energy: -20.122
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -223.960930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.960930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.038201 (E_RNA)
where:
Base-Base interactions energy: -147.050
where: short stacking energy: -66.284
Base-Backbone interact. energy: -0.238
local terms energy: -76.750140
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -17.101
flat angles P-C4'-P energy: -14.196
tors. eta vs tors. theta energy: -14.596
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -196.806272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.806272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.907789 (E_RNA)
where:
Base-Base interactions energy: -126.387
where: short stacking energy: -61.034
Base-Backbone interact. energy: -0.214
local terms energy: -70.307222
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -13.966
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -12.587
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: 8
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -213.714380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.714380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.740360 (E_RNA)
where:
Base-Base interactions energy: -138.973
where: short stacking energy: -65.592
Base-Backbone interact. energy: -0.726
local terms energy: -74.041668
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -11.858
flat angles C4'-P-C4' energy: -16.241
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -19.160
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: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -202.007977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.007977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.223976 (E_RNA)
where:
Base-Base interactions energy: -131.432
where: short stacking energy: -54.775
Base-Backbone interact. energy: -0.151
local terms energy: -70.641640
where:
bonds (distance) C4'-P energy: -11.105
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -16.105
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -16.474
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: 6
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -173.464142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.464142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.724875 (E_RNA)
where:
Base-Base interactions energy: -107.995
where: short stacking energy: -44.462
Base-Backbone interact. energy: -0.095
local terms energy: -65.634397
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -14.167
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: -8.253
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -160.164568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.252406 (E_RNA)
where:
Base-Base interactions energy: -106.195
where: short stacking energy: -42.691
Base-Backbone interact. energy: -0.354
local terms energy: -53.703975
where:
bonds (distance) C4'-P energy: -9.938
bonds (distance) P-C4' energy: -10.520
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -8.922
tors. eta vs tors. theta energy: -8.020
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: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -263.033994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.061920 (E_RNA)
where:
Base-Base interactions energy: -172.182
where: short stacking energy: -82.512
Base-Backbone interact. energy: -0.004
local terms energy: -90.875666
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -13.556
flat angles C4'-P-C4' energy: -19.759
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -26.170
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: 5
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -242.114093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.114093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.337423 (E_RNA)
where:
Base-Base interactions energy: -156.979
where: short stacking energy: -71.080
Base-Backbone interact. energy: -0.686
local terms energy: -84.672187
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -16.883
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -21.806
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: 3
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -236.442048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.442048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.554097 (E_RNA)
where:
Base-Base interactions energy: -154.825
where: short stacking energy: -68.865
Base-Backbone interact. energy: -0.237
local terms energy: -81.492098
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -18.052
flat angles P-C4'-P energy: -5.866
tors. eta vs tors. theta energy: -21.791
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -217.482471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.482471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.488536 (E_RNA)
where:
Base-Base interactions energy: -142.873
where: short stacking energy: -59.741
Base-Backbone interact. energy: -0.109
local terms energy: -74.506702
where:
bonds (distance) C4'-P energy: -13.010
bonds (distance) P-C4' energy: -14.607
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -14.671
tors. eta vs tors. theta energy: -16.812
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: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -209.642269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.956302 (E_RNA)
where:
Base-Base interactions energy: -133.606
where: short stacking energy: -63.796
Base-Backbone interact. energy: -0.246
local terms energy: -76.104771
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -16.965
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -205.596307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.596307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.602782 (E_RNA)
where:
Base-Base interactions energy: -134.301
where: short stacking energy: -58.909
Base-Backbone interact. energy: -0.758
local terms energy: -70.543965
where:
bonds (distance) C4'-P energy: -11.389
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -19.461
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -13.949
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: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -194.928351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.928351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.936869 (E_RNA)
where:
Base-Base interactions energy: -128.908
where: short stacking energy: -58.007
Base-Backbone interact. energy: -0.131
local terms energy: -65.898129
where:
bonds (distance) C4'-P energy: -15.095
bonds (distance) P-C4' energy: -13.983
flat angles C4'-P-C4' energy: -13.247
flat angles P-C4'-P energy: -9.826
tors. eta vs tors. theta energy: -13.746
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -173.895154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.895154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.307825 (E_RNA)
where:
Base-Base interactions energy: -117.856
where: short stacking energy: -48.801
Base-Backbone interact. energy: -0.019
local terms energy: -56.432483
where:
bonds (distance) C4'-P energy: -2.508
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -14.831
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -7.949
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: 348
Temperature: 0.900000
Total energy: -260.018125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.018125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.078339 (E_RNA)
where:
Base-Base interactions energy: -169.154
where: short stacking energy: -88.623
Base-Backbone interact. energy: -0.001
local terms energy: -90.923046
where:
bonds (distance) C4'-P energy: -11.238
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -14.016
tors. eta vs tors. theta energy: -26.526
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: 5
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -259.870015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.870015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.957758 (E_RNA)
where:
Base-Base interactions energy: -167.520
where: short stacking energy: -72.863
Base-Backbone interact. energy: -0.724
local terms energy: -91.713678
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -21.298
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -234.415765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.415765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.606166 (E_RNA)
where:
Base-Base interactions energy: -153.776
where: short stacking energy: -75.194
Base-Backbone interact. energy: -0.884
local terms energy: -79.945969
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -15.564
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -20.889
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: 8
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -201.383861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.483569 (E_RNA)
where:
Base-Base interactions energy: -128.814
where: short stacking energy: -58.896
Base-Backbone interact. energy: 3.442
local terms energy: -76.111946
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -18.398
flat angles C4'-P-C4' energy: -18.407
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -13.239
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: 2
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -221.398460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.398460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.517941 (E_RNA)
where:
Base-Base interactions energy: -151.122
where: short stacking energy: -70.107
Base-Backbone interact. energy: -0.239
local terms energy: -70.156327
where:
bonds (distance) C4'-P energy: -15.107
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -18.549
flat angles P-C4'-P energy: -2.583
tors. eta vs tors. theta energy: -18.749
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -195.314320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.314320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.325494 (E_RNA)
where:
Base-Base interactions energy: -131.496
where: short stacking energy: -54.345
Base-Backbone interact. energy: 0.964
local terms energy: -64.794101
where:
bonds (distance) C4'-P energy: -4.205
bonds (distance) P-C4' energy: -16.388
flat angles C4'-P-C4' energy: -13.473
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -17.044
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: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -187.595972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.698564 (E_RNA)
where:
Base-Base interactions energy: -116.425
where: short stacking energy: -48.903
Base-Backbone interact. energy: -0.495
local terms energy: -70.778537
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -14.637
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -9.157
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: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -182.817226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.817226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.994597 (E_RNA)
where:
Base-Base interactions energy: -116.791
where: short stacking energy: -58.894
Base-Backbone interact. energy: -0.091
local terms energy: -66.113034
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -9.398
tors. eta vs tors. theta energy: -9.017
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: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -252.361180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.361180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.366621 (E_RNA)
where:
Base-Base interactions energy: -160.092
where: short stacking energy: -78.302
Base-Backbone interact. energy: 0.034
local terms energy: -92.308361
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -24.648
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -252.153753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.153753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.285911 (E_RNA)
where:
Base-Base interactions energy: -162.371
where: short stacking energy: -75.886
Base-Backbone interact. energy: -0.108
local terms energy: -89.806870
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -13.491
flat angles C4'-P-C4' energy: -20.239
flat angles P-C4'-P energy: -13.339
tors. eta vs tors. theta energy: -25.340
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -215.772220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.772220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.856229 (E_RNA)
where:
Base-Base interactions energy: -130.597
where: short stacking energy: -59.280
Base-Backbone interact. energy: -0.729
local terms energy: -84.529929
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -21.640
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -15.405
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -202.276121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.276121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.308592 (E_RNA)
where:
Base-Base interactions energy: -133.016
where: short stacking energy: -58.897
Base-Backbone interact. energy: -0.154
local terms energy: -69.138558
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -15.743
flat angles C4'-P-C4' energy: -14.942
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -15.639
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -193.700267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.700267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.922713 (E_RNA)
where:
Base-Base interactions energy: -123.439
where: short stacking energy: -51.198
Base-Backbone interact. energy: -0.488
local terms energy: -69.995244
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -16.104
flat angles P-C4'-P energy: -8.162
tors. eta vs tors. theta energy: -10.770
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -199.562118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.562118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.853120 (E_RNA)
where:
Base-Base interactions energy: -142.612
where: short stacking energy: -55.354
Base-Backbone interact. energy: 0.286
local terms energy: -57.527250
where:
bonds (distance) C4'-P energy: -12.726
bonds (distance) P-C4' energy: -12.248
flat angles C4'-P-C4' energy: -18.306
flat angles P-C4'-P energy: -2.951
tors. eta vs tors. theta energy: -11.295
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -177.618162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.618162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.711770 (E_RNA)
where:
Base-Base interactions energy: -116.704
where: short stacking energy: -49.185
Base-Backbone interact. energy: -0.233
local terms energy: -60.774379
where:
bonds (distance) C4'-P energy: -13.633
bonds (distance) P-C4' energy: -12.487
flat angles C4'-P-C4' energy: -13.531
flat angles P-C4'-P energy: -11.848
tors. eta vs tors. theta energy: -9.275
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: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -156.237260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.237260 (E_RNA)
where:
Base-Base interactions energy: -104.255
where: short stacking energy: -37.153
Base-Backbone interact. energy: -0.191
local terms energy: -51.791281
where:
bonds (distance) C4'-P energy: -14.535
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -12.644
flat angles P-C4'-P energy: -5.934
tors. eta vs tors. theta energy: -1.995
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: 1, replica: 5
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -248.783809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.783809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.784810 (E_RNA)
where:
Base-Base interactions energy: -160.400
where: short stacking energy: -67.240
Base-Backbone interact. energy: -0.488
local terms energy: -87.896524
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -13.629
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -21.563
Dist. restrs. and SS energy: 0.001 (S_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: 350
Temperature: 0.964286
Total energy: -259.168137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.168137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.188499 (E_RNA)
where:
Base-Base interactions energy: -162.987
where: short stacking energy: -75.355
Base-Backbone interact. energy: -0.018
local terms energy: -96.183410
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -23.147
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -214.761153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.849291 (E_RNA)
where:
Base-Base interactions energy: -135.283
where: short stacking energy: -63.821
Base-Backbone interact. energy: -0.358
local terms energy: -79.207759
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -20.757
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -11.744
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -217.454783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.454783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.454783 (E_RNA)
where:
Base-Base interactions energy: -139.254
where: short stacking energy: -60.676
Base-Backbone interact. energy: -0.146
local terms energy: -78.054917
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -11.458
tors. eta vs tors. theta energy: -16.125
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: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -215.818408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.963852 (E_RNA)
where:
Base-Base interactions energy: -147.048
where: short stacking energy: -64.534
Base-Backbone interact. energy: -0.517
local terms energy: -68.398861
where:
bonds (distance) C4'-P energy: -14.221
bonds (distance) P-C4' energy: -13.993
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -17.410
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -174.715875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.715875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.721785 (E_RNA)
where:
Base-Base interactions energy: -108.322
where: short stacking energy: -51.206
Base-Backbone interact. energy: -0.980
local terms energy: -65.419837
where:
bonds (distance) C4'-P energy: -16.498
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -11.449
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -10.541
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: 7, replica: 4
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -169.911798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.911798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.953834 (E_RNA)
where:
Base-Base interactions energy: -105.641
where: short stacking energy: -37.668
Base-Backbone interact. energy: -0.312
local terms energy: -64.000449
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -14.741
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -4.875
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: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -150.029218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.029218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.262584 (E_RNA)
where:
Base-Base interactions energy: -91.432
where: short stacking energy: -32.410
Base-Backbone interact. energy: -0.274
local terms energy: -58.556519
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -15.274
flat angles P-C4'-P energy: -6.991
tors. eta vs tors. theta energy: -4.048
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -253.130174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.130174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.162539 (E_RNA)
where:
Base-Base interactions energy: -163.791
where: short stacking energy: -74.836
Base-Backbone interact. energy: -0.162
local terms energy: -89.208733
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -16.918
flat angles P-C4'-P energy: -11.188
tors. eta vs tors. theta energy: -22.823
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -238.377174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.584946 (E_RNA)
where:
Base-Base interactions energy: -151.945
where: short stacking energy: -69.906
Base-Backbone interact. energy: -0.035
local terms energy: -86.605084
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -14.187
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -24.730
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -206.960436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.960436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.101568 (E_RNA)
where:
Base-Base interactions energy: -130.605
where: short stacking energy: -62.035
Base-Backbone interact. energy: -0.178
local terms energy: -76.318997
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -12.571
tors. eta vs tors. theta energy: -13.165
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: 351
Temperature: 1.092857
Total energy: -222.464470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.522424 (E_RNA)
where:
Base-Base interactions energy: -149.718
where: short stacking energy: -75.110
Base-Backbone interact. energy: -0.784
local terms energy: -72.020730
where:
bonds (distance) C4'-P energy: -12.905
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -18.572
flat angles P-C4'-P energy: -9.516
tors. eta vs tors. theta energy: -15.973
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: 7
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -214.777203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.777203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.920849 (E_RNA)
where:
Base-Base interactions energy: -140.820
where: short stacking energy: -64.137
Base-Backbone interact. energy: -0.413
local terms energy: -73.687243
where:
bonds (distance) C4'-P energy: -11.552
bonds (distance) P-C4' energy: -13.073
flat angles C4'-P-C4' energy: -20.221
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -16.503
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: 4
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -183.080459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.080459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.152659 (E_RNA)
where:
Base-Base interactions energy: -115.823
where: short stacking energy: -43.477
Base-Backbone interact. energy: -1.564
local terms energy: -65.765266
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -13.798
flat angles P-C4'-P energy: -12.384
tors. eta vs tors. theta energy: -5.931
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -168.700534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.700534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.772520 (E_RNA)
where:
Base-Base interactions energy: -115.959
where: short stacking energy: -51.492
Base-Backbone interact. energy: 0.291
local terms energy: -53.104140
where:
bonds (distance) C4'-P energy: -14.652
bonds (distance) P-C4' energy: -10.743
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -1.602
tors. eta vs tors. theta energy: -10.657
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: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -159.103522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.103522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.246019 (E_RNA)
where:
Base-Base interactions energy: -99.326
where: short stacking energy: -37.978
Base-Backbone interact. energy: -0.064
local terms energy: -59.856520
where:
bonds (distance) C4'-P energy: -14.660
bonds (distance) P-C4' energy: -19.530
flat angles C4'-P-C4' energy: -12.410
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -3.492
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: 1, replica: 5
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -258.119424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.142286 (E_RNA)
where:
Base-Base interactions energy: -170.653
where: short stacking energy: -77.728
Base-Backbone interact. energy: -0.120
local terms energy: -87.370022
where:
bonds (distance) C4'-P energy: -20.296
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -20.138
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: 1
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -235.028484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.028484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.166150 (E_RNA)
where:
Base-Base interactions energy: -150.227
where: short stacking energy: -63.992
Base-Backbone interact. energy: -0.545
local terms energy: -84.394334
where:
bonds (distance) C4'-P energy: -16.245
bonds (distance) P-C4' energy: -19.787
flat angles C4'-P-C4' energy: -20.003
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -16.614
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: 3
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -234.431846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.431846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.454757 (E_RNA)
where:
Base-Base interactions energy: -148.952
where: short stacking energy: -58.496
Base-Backbone interact. energy: -0.070
local terms energy: -85.432839
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -16.172
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: 352
Temperature: 1.092857
Total energy: -204.525772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.525772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.813294 (E_RNA)
where:
Base-Base interactions energy: -125.580
where: short stacking energy: -63.047
Base-Backbone interact. energy: -0.128
local terms energy: -79.105522
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -20.779
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -12.564
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: 7
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -224.842209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.842209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.088160 (E_RNA)
where:
Base-Base interactions energy: -139.117
where: short stacking energy: -62.645
Base-Backbone interact. energy: -0.013
local terms energy: -85.959044
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -21.742
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: 4
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -189.414082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.414082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.442213 (E_RNA)
where:
Base-Base interactions energy: -117.813
where: short stacking energy: -54.183
Base-Backbone interact. energy: -0.166
local terms energy: -71.463324
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -9.715
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: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -165.352467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.352467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.467927 (E_RNA)
where:
Base-Base interactions energy: -104.458
where: short stacking energy: -42.917
Base-Backbone interact. energy: 0.544
local terms energy: -61.553938
where:
bonds (distance) C4'-P energy: -11.141
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -14.795
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -2.110
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: 8
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -158.866026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.866026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.005413 (E_RNA)
where:
Base-Base interactions energy: -98.162
where: short stacking energy: -38.928
Base-Backbone interact. energy: -0.128
local terms energy: -60.714950
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -12.587
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -6.312
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: 1, replica: 5
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -256.387673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.387673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.387673 (E_RNA)
where:
Base-Base interactions energy: -169.469
where: short stacking energy: -78.550
Base-Backbone interact. energy: -0.051
local terms energy: -86.867648
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -21.916
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: 3
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -241.851414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.851414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.851414 (E_RNA)
where:
Base-Base interactions energy: -159.354
where: short stacking energy: -72.647
Base-Backbone interact. energy: -0.819
local terms energy: -81.678526
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -19.218
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -9.123
tors. eta vs tors. theta energy: -18.419
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: 3, replica: 1
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -242.301316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.301316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.383999 (E_RNA)
where:
Base-Base interactions energy: -154.775
where: short stacking energy: -67.439
Base-Backbone interact. energy: -0.163
local terms energy: -87.445628
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -20.906
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -19.086
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: 7
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -231.121860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.121860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.641398 (E_RNA)
where:
Base-Base interactions energy: -150.618
where: short stacking energy: -70.357
Base-Backbone interact. energy: -0.186
local terms energy: -80.836836
where:
bonds (distance) C4'-P energy: -11.733
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -19.633
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -21.082
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -194.323676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.323676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.323676 (E_RNA)
where:
Base-Base interactions energy: -126.286
where: short stacking energy: -59.918
Base-Backbone interact. energy: -0.775
local terms energy: -67.263189
where:
bonds (distance) C4'-P energy: -13.220
bonds (distance) P-C4' energy: -15.303
flat angles C4'-P-C4' energy: -15.925
flat angles P-C4'-P energy: -7.150
tors. eta vs tors. theta energy: -15.665
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: 6, replica: 6
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -177.030302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.030302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.180345 (E_RNA)
where:
Base-Base interactions energy: -107.035
where: short stacking energy: -46.196
Base-Backbone interact. energy: -0.117
local terms energy: -70.028096
where:
bonds (distance) C4'-P energy: -13.616
bonds (distance) P-C4' energy: -20.510
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -14.077
tors. eta vs tors. theta energy: -6.013
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: 4
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -185.565927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.565927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.586430 (E_RNA)
where:
Base-Base interactions energy: -134.695
where: short stacking energy: -45.824
Base-Backbone interact. energy: -0.316
local terms energy: -50.574987
where:
bonds (distance) C4'-P energy: -6.090
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -5.620
tors. eta vs tors. theta energy: -5.304
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: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -160.228545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.450092 (E_RNA)
where:
Base-Base interactions energy: -94.923
where: short stacking energy: -45.791
Base-Backbone interact. energy: -0.204
local terms energy: -65.323215
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -12.753
flat angles P-C4'-P energy: -7.832
tors. eta vs tors. theta energy: -10.723
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: 1, replica: 5
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -259.902668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.925438 (E_RNA)
where:
Base-Base interactions energy: -168.476
where: short stacking energy: -75.352
Base-Backbone interact. energy: -0.325
local terms energy: -91.124295
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -20.146
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -22.475
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -236.352776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.352776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.352776 (E_RNA)
where:
Base-Base interactions energy: -154.256
where: short stacking energy: -65.648
Base-Backbone interact. energy: -0.879
local terms energy: -81.217523
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -18.371
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -15.211
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: 3, replica: 7
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -230.726974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.726974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.738846 (E_RNA)
where:
Base-Base interactions energy: -148.251
where: short stacking energy: -76.332
Base-Backbone interact. energy: -0.170
local terms energy: -82.317770
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -15.811
flat angles C4'-P-C4' energy: -16.620
flat angles P-C4'-P energy: -11.163
tors. eta vs tors. theta energy: -20.387
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: 4, replica: 1
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -217.031324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.031324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.079572 (E_RNA)
where:
Base-Base interactions energy: -151.373
where: short stacking energy: -64.077
Base-Backbone interact. energy: -0.848
local terms energy: -64.858589
where:
bonds (distance) C4'-P energy: -10.917
bonds (distance) P-C4' energy: -15.794
flat angles C4'-P-C4' energy: -12.622
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -14.015
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: 2
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -198.946389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.946389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.009287 (E_RNA)
where:
Base-Base interactions energy: -121.523
where: short stacking energy: -56.154
Base-Backbone interact. energy: -0.118
local terms energy: -77.368261
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -18.135
flat angles P-C4'-P energy: -9.813
tors. eta vs tors. theta energy: -13.313
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: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -174.993338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.993338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.007216 (E_RNA)
where:
Base-Base interactions energy: -123.292
where: short stacking energy: -56.016
Base-Backbone interact. energy: -0.139
local terms energy: -51.576252
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -11.612
flat angles C4'-P-C4' energy: -9.094
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -7.311
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: 8
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -165.731591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.731591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.884286 (E_RNA)
where:
Base-Base interactions energy: -106.846
where: short stacking energy: -48.802
Base-Backbone interact. energy: 0.487
local terms energy: -59.525428
where:
bonds (distance) C4'-P energy: -12.138
bonds (distance) P-C4' energy: -14.521
flat angles C4'-P-C4' energy: -18.180
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -2.991
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -175.451456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.451456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.462818 (E_RNA)
where:
Base-Base interactions energy: -115.799
where: short stacking energy: -51.661
Base-Backbone interact. energy: -0.263
local terms energy: -59.401688
where:
bonds (distance) C4'-P energy: -14.031
bonds (distance) P-C4' energy: -14.981
flat angles C4'-P-C4' energy: -7.304
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -14.365
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: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -249.596106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.596106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.619742 (E_RNA)
where:
Base-Base interactions energy: -170.238
where: short stacking energy: -74.827
Base-Backbone interact. energy: -0.116
local terms energy: -79.265143
where:
bonds (distance) C4'-P energy: -14.072
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -8.752
tors. eta vs tors. theta energy: -19.311
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -233.382034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.382034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.504056 (E_RNA)
where:
Base-Base interactions energy: -149.718
where: short stacking energy: -70.594
Base-Backbone interact. energy: -1.055
local terms energy: -82.730959
where:
bonds (distance) C4'-P energy: -18.272
bonds (distance) P-C4' energy: -14.969
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -17.924
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -247.962684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.962684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.962684 (E_RNA)
where:
Base-Base interactions energy: -158.738
where: short stacking energy: -74.677
Base-Backbone interact. energy: -0.199
local terms energy: -89.026194
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -19.733
flat angles P-C4'-P energy: -13.695
tors. eta vs tors. theta energy: -19.878
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: 2
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -192.243572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.243572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.243572 (E_RNA)
where:
Base-Base interactions energy: -119.355
where: short stacking energy: -44.690
Base-Backbone interact. energy: 0.338
local terms energy: -73.226433
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -14.953
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -9.303
tors. eta vs tors. theta energy: -12.624
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: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -216.579699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.579699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.592710 (E_RNA)
where:
Base-Base interactions energy: -150.559
where: short stacking energy: -71.946
Base-Backbone interact. energy: -0.257
local terms energy: -65.777298
where:
bonds (distance) C4'-P energy: -10.242
bonds (distance) P-C4' energy: -12.437
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -18.101
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: 6, replica: 8
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -162.009352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.009352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.009352 (E_RNA)
where:
Base-Base interactions energy: -109.618
where: short stacking energy: -40.627
Base-Backbone interact. energy: 1.500
local terms energy: -53.890899
where:
bonds (distance) C4'-P energy: -10.746
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: 0.335
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: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -157.359391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.644713 (E_RNA)
where:
Base-Base interactions energy: -101.016
where: short stacking energy: -38.110
Base-Backbone interact. energy: -0.106
local terms energy: -56.522571
where:
bonds (distance) C4'-P energy: -17.463
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -3.934
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -4.709
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -161.899722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.899722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.163928 (E_RNA)
where:
Base-Base interactions energy: -117.847
where: short stacking energy: -45.619
Base-Backbone interact. energy: -0.928
local terms energy: -43.388390
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -5.995
flat angles C4'-P-C4' energy: -12.008
flat angles P-C4'-P energy: -7.257
tors. eta vs tors. theta energy: -3.176
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: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -233.486957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.486957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.515800 (E_RNA)
where:
Base-Base interactions energy: -148.733
where: short stacking energy: -71.095
Base-Backbone interact. energy: -0.082
local terms energy: -84.701132
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -17.882
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -16.820
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: 5
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -249.317694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.317694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.434029 (E_RNA)
where:
Base-Base interactions energy: -164.492
where: short stacking energy: -68.134
Base-Backbone interact. energy: -0.153
local terms energy: -84.789435
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -19.456
flat angles C4'-P-C4' energy: -15.159
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -20.633
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -249.856367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.856367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.856367 (E_RNA)
where:
Base-Base interactions energy: -158.830
where: short stacking energy: -72.979
Base-Backbone interact. energy: -0.008
local terms energy: -91.017846
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -19.681
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: 2
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -212.746379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.746379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.752781 (E_RNA)
where:
Base-Base interactions energy: -147.837
where: short stacking energy: -65.358
Base-Backbone interact. energy: -0.501
local terms energy: -64.414836
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -15.333
flat angles C4'-P-C4' energy: -14.323
flat angles P-C4'-P energy: -11.759
tors. eta vs tors. theta energy: -10.591
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: 5, replica: 1
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -216.250440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.250440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.250440 (E_RNA)
where:
Base-Base interactions energy: -142.830
where: short stacking energy: -69.487
Base-Backbone interact. energy: -0.068
local terms energy: -73.352825
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -8.323
tors. eta vs tors. theta energy: -19.860
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: 6, replica: 8
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -168.733672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.733672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.979621 (E_RNA)
where:
Base-Base interactions energy: -114.747
where: short stacking energy: -47.864
Base-Backbone interact. energy: -0.564
local terms energy: -53.668119
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -8.671
flat angles C4'-P-C4' energy: -17.091
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -0.043
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: 4
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -174.760491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.875541 (E_RNA)
where:
Base-Base interactions energy: -104.661
where: short stacking energy: -45.390
Base-Backbone interact. energy: -0.081
local terms energy: -70.133892
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -10.192
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -145.509901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.581734 (E_RNA)
where:
Base-Base interactions energy: -95.589
where: short stacking energy: -39.870
Base-Backbone interact. energy: -1.096
local terms energy: -48.896487
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -15.701
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -2.535
tors. eta vs tors. theta energy: -2.440
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: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -249.832738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.092903 (E_RNA)
where:
Base-Base interactions energy: -163.510
where: short stacking energy: -83.241
Base-Backbone interact. energy: -0.123
local terms energy: -86.459794
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -23.418
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: 357
Temperature: 0.964286
Total energy: -240.534108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.534108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.581615 (E_RNA)
where:
Base-Base interactions energy: -163.060
where: short stacking energy: -77.184
Base-Backbone interact. energy: -0.492
local terms energy: -77.029457
where:
bonds (distance) C4'-P energy: -13.749
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -18.937
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -18.941
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -247.220880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.220880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.226949 (E_RNA)
where:
Base-Base interactions energy: -160.058
where: short stacking energy: -79.124
Base-Backbone interact. energy: -0.025
local terms energy: -87.144596
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -24.776
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -230.406617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.406617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.480556 (E_RNA)
where:
Base-Base interactions energy: -148.624
where: short stacking energy: -71.971
Base-Backbone interact. energy: 0.839
local terms energy: -82.695812
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -15.192
flat angles C4'-P-C4' energy: -13.551
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -20.819
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: 2
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -202.492981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.492981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.644040 (E_RNA)
where:
Base-Base interactions energy: -143.931
where: short stacking energy: -63.681
Base-Backbone interact. energy: -0.045
local terms energy: -58.667595
where:
bonds (distance) C4'-P energy: -14.337
bonds (distance) P-C4' energy: -11.373
flat angles C4'-P-C4' energy: -10.327
flat angles P-C4'-P energy: -6.865
tors. eta vs tors. theta energy: -15.765
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: 4
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -184.378722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.380949 (E_RNA)
where:
Base-Base interactions energy: -120.066
where: short stacking energy: -49.887
Base-Backbone interact. energy: -0.305
local terms energy: -64.009807
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -15.755
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -8.281
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: 7, replica: 8
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -159.435134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.435134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.645187 (E_RNA)
where:
Base-Base interactions energy: -111.400
where: short stacking energy: -47.874
Base-Backbone interact. energy: -0.366
local terms energy: -47.878816
where:
bonds (distance) C4'-P energy: -12.109
bonds (distance) P-C4' energy: -13.439
flat angles C4'-P-C4' energy: -10.791
flat angles P-C4'-P energy: -3.548
tors. eta vs tors. theta energy: -7.992
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: 357
Temperature: 1.350000
Total energy: -127.748478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.748478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.074037 (E_RNA)
where:
Base-Base interactions energy: -76.121
where: short stacking energy: -39.318
Base-Backbone interact. energy: -0.239
local terms energy: -51.714350
where:
bonds (distance) C4'-P energy: -16.552
bonds (distance) P-C4' energy: -18.230
flat angles C4'-P-C4' energy: -11.660
flat angles P-C4'-P energy: -6.828
tors. eta vs tors. theta energy: 1.556
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -240.380378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.395811 (E_RNA)
where:
Base-Base interactions energy: -157.692
where: short stacking energy: -69.822
Base-Backbone interact. energy: -0.200
local terms energy: -82.503933
where:
bonds (distance) C4'-P energy: -16.083
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -16.264
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -18.505
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: 2, replica: 3
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -242.853553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.853553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.983693 (E_RNA)
where:
Base-Base interactions energy: -157.114
where: short stacking energy: -75.757
Base-Backbone interact. energy: -0.156
local terms energy: -85.713581
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -16.224
flat angles C4'-P-C4' energy: -18.307
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -23.140
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -238.114482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.179315 (E_RNA)
where:
Base-Base interactions energy: -160.664
where: short stacking energy: -77.820
Base-Backbone interact. energy: -0.002
local terms energy: -77.513406
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -12.133
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -8.762
tors. eta vs tors. theta energy: -24.490
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -224.213196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.213196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.213196 (E_RNA)
where:
Base-Base interactions energy: -142.512
where: short stacking energy: -73.177
Base-Backbone interact. energy: -0.009
local terms energy: -81.692883
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -18.075
flat angles P-C4'-P energy: -14.320
tors. eta vs tors. theta energy: -21.299
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: 5, replica: 4
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -190.117213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.181555 (E_RNA)
where:
Base-Base interactions energy: -118.464
where: short stacking energy: -52.049
Base-Backbone interact. energy: -0.291
local terms energy: -71.426474
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -5.763
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -198.225369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.225369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.396257 (E_RNA)
where:
Base-Base interactions energy: -132.905
where: short stacking energy: -59.774
Base-Backbone interact. energy: -0.155
local terms energy: -65.336371
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -16.929
flat angles P-C4'-P energy: -6.716
tors. eta vs tors. theta energy: -13.003
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -149.333336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.333336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.628098 (E_RNA)
where:
Base-Base interactions energy: -94.235
where: short stacking energy: -37.301
Base-Backbone interact. energy: 0.220
local terms energy: -55.613123
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -10.332
flat angles P-C4'-P energy: -9.822
tors. eta vs tors. theta energy: 3.030
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: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -168.579992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.579992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.725073 (E_RNA)
where:
Base-Base interactions energy: -109.854
where: short stacking energy: -47.908
Base-Backbone interact. energy: -0.115
local terms energy: -58.756261
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -10.448
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -6.907
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -249.512975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.512975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.740615 (E_RNA)
where:
Base-Base interactions energy: -160.108
where: short stacking energy: -78.420
Base-Backbone interact. energy: -0.056
local terms energy: -89.576387
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -22.968
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: 7
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -242.356276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.421223 (E_RNA)
where:
Base-Base interactions energy: -158.208
where: short stacking energy: -78.047
Base-Backbone interact. energy: -0.340
local terms energy: -83.873089
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -17.488
flat angles P-C4'-P energy: -10.835
tors. eta vs tors. theta energy: -22.619
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -230.519536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.519536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.596180 (E_RNA)
where:
Base-Base interactions energy: -144.849
where: short stacking energy: -74.643
Base-Backbone interact. energy: -0.070
local terms energy: -85.676789
where:
bonds (distance) C4'-P energy: -12.707
bonds (distance) P-C4' energy: -21.568
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -20.635
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -224.937046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.937046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.995111 (E_RNA)
where:
Base-Base interactions energy: -148.918
where: short stacking energy: -70.812
Base-Backbone interact. energy: -0.385
local terms energy: -75.691736
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -17.136
flat angles C4'-P-C4' energy: -12.575
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -14.670
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: 359
Temperature: 1.157143
Total energy: -179.927258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.927258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.981890 (E_RNA)
where:
Base-Base interactions energy: -111.818
where: short stacking energy: -44.537
Base-Backbone interact. energy: -1.117
local terms energy: -67.046342
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -10.517
tors. eta vs tors. theta energy: -6.943
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: 2
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -187.421940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.597950 (E_RNA)
where:
Base-Base interactions energy: -121.652
where: short stacking energy: -56.635
Base-Backbone interact. energy: -0.160
local terms energy: -65.785753
where:
bonds (distance) C4'-P energy: -16.122
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -15.589
flat angles P-C4'-P energy: -7.607
tors. eta vs tors. theta energy: -8.554
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: 7, replica: 6
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -184.918695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.918695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.048005 (E_RNA)
where:
Base-Base interactions energy: -106.601
where: short stacking energy: -47.900
Base-Backbone interact. energy: -0.774
local terms energy: -77.672875
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -19.597
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -10.381
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: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -146.657558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.657558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.730844 (E_RNA)
where:
Base-Base interactions energy: -91.475
where: short stacking energy: -35.447
Base-Backbone interact. energy: -0.001
local terms energy: -55.255561
where:
bonds (distance) C4'-P energy: -17.338
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -12.048
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -0.890
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: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -255.945135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.945135 (E_RNA)
where:
Base-Base interactions energy: -172.562
where: short stacking energy: -81.726
Base-Backbone interact. energy: -0.339
local terms energy: -83.044240
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -23.917
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: 7
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -244.579347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.595806 (E_RNA)
where:
Base-Base interactions energy: -160.953
where: short stacking energy: -86.463
Base-Backbone interact. energy: -0.079
local terms energy: -83.564224
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -14.002
flat angles C4'-P-C4' energy: -20.994
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -23.865
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: 1
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -221.498642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.498642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.528826 (E_RNA)
where:
Base-Base interactions energy: -143.966
where: short stacking energy: -68.571
Base-Backbone interact. energy: -0.315
local terms energy: -77.248153
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -8.263
tors. eta vs tors. theta energy: -17.182
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: 3
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -222.818376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.818376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.891668 (E_RNA)
where:
Base-Base interactions energy: -142.462
where: short stacking energy: -61.630
Base-Backbone interact. energy: -0.369
local terms energy: -80.060199
where:
bonds (distance) C4'-P energy: -13.293
bonds (distance) P-C4' energy: -14.427
flat angles C4'-P-C4' energy: -18.620
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -19.378
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: 2
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -201.049287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.049287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.128715 (E_RNA)
where:
Base-Base interactions energy: -138.732
where: short stacking energy: -63.190
Base-Backbone interact. energy: -0.157
local terms energy: -62.239102
where:
bonds (distance) C4'-P energy: -13.812
bonds (distance) P-C4' energy: -17.718
flat angles C4'-P-C4' energy: -9.018
flat angles P-C4'-P energy: -8.158
tors. eta vs tors. theta energy: -13.534
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: 4
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -190.963730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.963730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.963730 (E_RNA)
where:
Base-Base interactions energy: -124.970
where: short stacking energy: -53.725
Base-Backbone interact. energy: -0.492
local terms energy: -65.501320
where:
bonds (distance) C4'-P energy: -15.165
bonds (distance) P-C4' energy: -15.196
flat angles C4'-P-C4' energy: -14.913
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -12.165
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: 7, replica: 6
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -173.204081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.204081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.230501 (E_RNA)
where:
Base-Base interactions energy: -112.891
where: short stacking energy: -52.666
Base-Backbone interact. energy: -0.144
local terms energy: -60.196052
where:
bonds (distance) C4'-P energy: -14.013
bonds (distance) P-C4' energy: -11.515
flat angles C4'-P-C4' energy: -13.949
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -9.843
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: 8, replica: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -165.856200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.856200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.011543 (E_RNA)
where:
Base-Base interactions energy: -104.397
where: short stacking energy: -45.374
Base-Backbone interact. energy: -0.489
local terms energy: -61.125311
where:
bonds (distance) C4'-P energy: -13.980
bonds (distance) P-C4' energy: -13.983
flat angles C4'-P-C4' energy: -15.936
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -6.766
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: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -251.356669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.356669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.533503 (E_RNA)
where:
Base-Base interactions energy: -162.540
where: short stacking energy: -78.379
Base-Backbone interact. energy: -0.357
local terms energy: -88.637367
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -20.205
flat angles P-C4'-P energy: -11.030
tors. eta vs tors. theta energy: -21.450
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -252.622506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.622506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.641092 (E_RNA)
where:
Base-Base interactions energy: -165.013
where: short stacking energy: -82.190
Base-Backbone interact. energy: -0.003
local terms energy: -87.625276
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -22.192
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -235.962924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.962924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.001815 (E_RNA)
where:
Base-Base interactions energy: -152.419
where: short stacking energy: -81.183
Base-Backbone interact. energy: -0.263
local terms energy: -83.320037
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -218.787702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.787702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.933287 (E_RNA)
where:
Base-Base interactions energy: -138.283
where: short stacking energy: -72.501
Base-Backbone interact. energy: -0.077
local terms energy: -80.573188
where:
bonds (distance) C4'-P energy: -10.168
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -22.150
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: 2
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -199.324703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.324703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.468786 (E_RNA)
where:
Base-Base interactions energy: -135.845
where: short stacking energy: -63.361
Base-Backbone interact. energy: -0.085
local terms energy: -63.538483
where:
bonds (distance) C4'-P energy: -19.082
bonds (distance) P-C4' energy: -13.722
flat angles C4'-P-C4' energy: -12.445
flat angles P-C4'-P energy: -7.136
tors. eta vs tors. theta energy: -11.153
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: 6
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -175.092148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.092148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.114926 (E_RNA)
where:
Base-Base interactions energy: -111.925
where: short stacking energy: -44.165
Base-Backbone interact. energy: -0.657
local terms energy: -62.532760
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -15.427
flat angles C4'-P-C4' energy: -15.904
flat angles P-C4'-P energy: -7.799
tors. eta vs tors. theta energy: -10.772
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: 7, replica: 4
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -181.031007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.031007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.219556 (E_RNA)
where:
Base-Base interactions energy: -116.216
where: short stacking energy: -52.626
Base-Backbone interact. energy: -0.264
local terms energy: -64.740092
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -15.999
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -7.650
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: 8, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -170.353659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.489053 (E_RNA)
where:
Base-Base interactions energy: -105.780
where: short stacking energy: -41.534
Base-Backbone interact. energy: -0.067
local terms energy: -64.642286
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -16.951
flat angles C4'-P-C4' energy: -10.432
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -252.490281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.490281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.502750 (E_RNA)
where:
Base-Base interactions energy: -163.898
where: short stacking energy: -77.299
Base-Backbone interact. energy: -0.445
local terms energy: -88.159801
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -20.898
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -21.209
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: 7
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -234.736304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.736304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.836464 (E_RNA)
where:
Base-Base interactions energy: -144.623
where: short stacking energy: -70.958
Base-Backbone interact. energy: -0.002
local terms energy: -90.211611
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -19.027
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -20.551
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -228.259676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.259676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.299004 (E_RNA)
where:
Base-Base interactions energy: -146.394
where: short stacking energy: -73.996
Base-Backbone interact. energy: -0.005
local terms energy: -81.899524
where:
bonds (distance) C4'-P energy: -15.661
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -19.840
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -226.952959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.952959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.014682 (E_RNA)
where:
Base-Base interactions energy: -140.618
where: short stacking energy: -77.308
Base-Backbone interact. energy: -0.128
local terms energy: -86.268688
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -20.133
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: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -183.980455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.980455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.415435 (E_RNA)
where:
Base-Base interactions energy: -124.331
where: short stacking energy: -52.113
Base-Backbone interact. energy: -0.419
local terms energy: -59.665780
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -9.258
flat angles C4'-P-C4' energy: -12.882
flat angles P-C4'-P energy: -12.324
tors. eta vs tors. theta energy: -8.966
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -177.653252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.653252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.985490 (E_RNA)
where:
Base-Base interactions energy: -114.247
where: short stacking energy: -52.987
Base-Backbone interact. energy: -0.162
local terms energy: -63.576861
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -14.381
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -8.949
tors. eta vs tors. theta energy: -5.016
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: 8
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -169.527397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.527397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.537213 (E_RNA)
where:
Base-Base interactions energy: -104.637
where: short stacking energy: -42.871
Base-Backbone interact. energy: -0.109
local terms energy: -64.791966
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -15.920
flat angles P-C4'-P energy: -8.304
tors. eta vs tors. theta energy: -7.846
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -162.018083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.018083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.148958 (E_RNA)
where:
Base-Base interactions energy: -101.804
where: short stacking energy: -41.224
Base-Backbone interact. energy: 0.202
local terms energy: -60.547622
where:
bonds (distance) C4'-P energy: -12.375
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -15.791
flat angles P-C4'-P energy: -7.252
tors. eta vs tors. theta energy: -5.856
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: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -256.314501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.314501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.318651 (E_RNA)
where:
Base-Base interactions energy: -163.076
where: short stacking energy: -84.375
Base-Backbone interact. energy: -0.397
local terms energy: -92.845240
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -17.972
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -21.963
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: 2, replica: 7
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -239.965233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.044754 (E_RNA)
where:
Base-Base interactions energy: -150.350
where: short stacking energy: -65.118
Base-Backbone interact. energy: 0.192
local terms energy: -89.886656
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -14.860
tors. eta vs tors. theta energy: -18.621
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: 363
Temperature: 1.028571
Total energy: -220.825896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.825896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.851161 (E_RNA)
where:
Base-Base interactions energy: -144.706
where: short stacking energy: -70.569
Base-Backbone interact. energy: -0.004
local terms energy: -76.141394
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -15.176
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: 4, replica: 1
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -234.949834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.949834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.974424 (E_RNA)
where:
Base-Base interactions energy: -148.550
where: short stacking energy: -68.288
Base-Backbone interact. energy: -0.236
local terms energy: -86.189091
where:
bonds (distance) C4'-P energy: -16.039
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -23.813
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -183.491416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.780481 (E_RNA)
where:
Base-Base interactions energy: -122.498
where: short stacking energy: -57.580
Base-Backbone interact. energy: -0.287
local terms energy: -60.996190
where:
bonds (distance) C4'-P energy: -14.142
bonds (distance) P-C4' energy: -12.566
flat angles C4'-P-C4' energy: -17.797
flat angles P-C4'-P energy: -8.857
tors. eta vs tors. theta energy: -7.634
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -188.061524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.106908 (E_RNA)
where:
Base-Base interactions energy: -126.076
where: short stacking energy: -56.627
Base-Backbone interact. energy: -0.457
local terms energy: -61.574243
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -11.201
flat angles C4'-P-C4' energy: -10.636
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -11.829
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: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -156.197370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.197370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.259333 (E_RNA)
where:
Base-Base interactions energy: -95.165
where: short stacking energy: -39.663
Base-Backbone interact. energy: -0.077
local terms energy: -61.017497
where:
bonds (distance) C4'-P energy: -15.513
bonds (distance) P-C4' energy: -13.615
flat angles C4'-P-C4' energy: -12.291
flat angles P-C4'-P energy: -13.910
tors. eta vs tors. theta energy: -5.689
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: 8, replica: 4
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -167.036220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.036220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.156329 (E_RNA)
where:
Base-Base interactions energy: -103.855
where: short stacking energy: -45.239
Base-Backbone interact. energy: -0.941
local terms energy: -62.360012
where:
bonds (distance) C4'-P energy: -12.565
bonds (distance) P-C4' energy: -13.523
flat angles C4'-P-C4' energy: -16.202
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -9.391
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: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -249.195898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.621461 (E_RNA)
where:
Base-Base interactions energy: -162.408
where: short stacking energy: -83.217
Base-Backbone interact. energy: -0.010
local terms energy: -87.203239
where:
bonds (distance) C4'-P energy: -19.749
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -15.193
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -21.939
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -249.445531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.445531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.499693 (E_RNA)
where:
Base-Base interactions energy: -159.436
where: short stacking energy: -75.071
Base-Backbone interact. energy: -0.617
local terms energy: -89.447121
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -21.038
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -236.436575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.436575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.438846 (E_RNA)
where:
Base-Base interactions energy: -145.995
where: short stacking energy: -76.755
Base-Backbone interact. energy: -0.068
local terms energy: -90.375848
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -18.426
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -22.554
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: 4, replica: 3
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -216.883940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.883940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.055458 (E_RNA)
where:
Base-Base interactions energy: -137.828
where: short stacking energy: -63.413
Base-Backbone interact. energy: -0.258
local terms energy: -78.969479
where:
bonds (distance) C4'-P energy: -17.384
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -14.907
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -16.674
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -183.529600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.529600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.623975 (E_RNA)
where:
Base-Base interactions energy: -122.702
where: short stacking energy: -49.654
Base-Backbone interact. energy: 0.307
local terms energy: -61.229377
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -4.773
tors. eta vs tors. theta energy: -11.013
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -161.304310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.304310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.317374 (E_RNA)
where:
Base-Base interactions energy: -110.671
where: short stacking energy: -46.092
Base-Backbone interact. energy: -0.280
local terms energy: -50.365686
where:
bonds (distance) C4'-P energy: -8.658
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -10.884
flat angles P-C4'-P energy: -9.525
tors. eta vs tors. theta energy: -4.331
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: 7, replica: 4
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -167.016651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.016651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.605395 (E_RNA)
where:
Base-Base interactions energy: -99.588
where: short stacking energy: -40.087
Base-Backbone interact. energy: -0.262
local terms energy: -67.756058
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -10.241
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -8.152
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -180.891504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.046273 (E_RNA)
where:
Base-Base interactions energy: -110.935
where: short stacking energy: -55.927
Base-Backbone interact. energy: -0.148
local terms energy: -69.963694
where:
bonds (distance) C4'-P energy: -13.766
bonds (distance) P-C4' energy: -17.873
flat angles C4'-P-C4' energy: -12.392
flat angles P-C4'-P energy: -11.062
tors. eta vs tors. theta energy: -14.871
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: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -245.864511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.864511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.931947 (E_RNA)
where:
Base-Base interactions energy: -164.724
where: short stacking energy: -77.393
Base-Backbone interact. energy: -0.012
local terms energy: -81.196085
where:
bonds (distance) C4'-P energy: -10.313
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -10.202
tors. eta vs tors. theta energy: -22.665
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: 365
Temperature: 0.964286
Total energy: -247.007640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.007640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.036208 (E_RNA)
where:
Base-Base interactions energy: -156.260
where: short stacking energy: -78.313
Base-Backbone interact. energy: -0.227
local terms energy: -90.550035
where:
bonds (distance) C4'-P energy: -16.650
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -18.798
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -25.034
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: 5
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -235.243339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.274746 (E_RNA)
where:
Base-Base interactions energy: -155.743
where: short stacking energy: -75.557
Base-Backbone interact. energy: -0.143
local terms energy: -79.388937
where:
bonds (distance) C4'-P energy: -14.602
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -14.606
flat angles P-C4'-P energy: -8.806
tors. eta vs tors. theta energy: -21.578
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: 4, replica: 8
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -196.034508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.034508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.080273 (E_RNA)
where:
Base-Base interactions energy: -135.046
where: short stacking energy: -55.581
Base-Backbone interact. energy: -0.461
local terms energy: -60.573605
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -13.266
flat angles C4'-P-C4' energy: -15.429
flat angles P-C4'-P energy: -9.367
tors. eta vs tors. theta energy: -9.983
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -205.375935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.375935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.469096 (E_RNA)
where:
Base-Base interactions energy: -132.066
where: short stacking energy: -58.463
Base-Backbone interact. energy: -0.080
local terms energy: -73.323295
where:
bonds (distance) C4'-P energy: -8.837
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -14.282
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: 4
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -172.514587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.514587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.781570 (E_RNA)
where:
Base-Base interactions energy: -103.782
where: short stacking energy: -44.158
Base-Backbone interact. energy: -0.290
local terms energy: -68.710026
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -13.122
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -9.220
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: 6
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -163.228631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.228631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.228631 (E_RNA)
where:
Base-Base interactions energy: -93.982
where: short stacking energy: -33.662
Base-Backbone interact. energy: -0.305
local terms energy: -68.941312
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -9.959
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -10.874
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: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -180.360942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.442489 (E_RNA)
where:
Base-Base interactions energy: -108.742
where: short stacking energy: -48.431
Base-Backbone interact. energy: -0.090
local terms energy: -71.610324
where:
bonds (distance) C4'-P energy: -18.224
bonds (distance) P-C4' energy: -12.882
flat angles C4'-P-C4' energy: -18.668
flat angles P-C4'-P energy: -13.429
tors. eta vs tors. theta energy: -8.407
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: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -247.999488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.999488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.056396 (E_RNA)
where:
Base-Base interactions energy: -154.962
where: short stacking energy: -76.707
Base-Backbone interact. energy: -0.002
local terms energy: -93.092220
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -19.719
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -25.199
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: 1
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -247.688674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.688674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.725095 (E_RNA)
where:
Base-Base interactions energy: -157.788
where: short stacking energy: -74.271
Base-Backbone interact. energy: -0.239
local terms energy: -89.698475
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -20.825
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -21.900
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: 366
Temperature: 1.028571
Total energy: -237.418930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.418930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.780177 (E_RNA)
where:
Base-Base interactions energy: -153.571
where: short stacking energy: -65.424
Base-Backbone interact. energy: 0.003
local terms energy: -84.211918
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -14.712
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -20.806
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -199.586309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.586309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.755522 (E_RNA)
where:
Base-Base interactions energy: -129.210
where: short stacking energy: -52.892
Base-Backbone interact. energy: -1.059
local terms energy: -69.486318
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -15.688
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -8.608
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: 3
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -214.590587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.590587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.607055 (E_RNA)
where:
Base-Base interactions energy: -138.439
where: short stacking energy: -59.305
Base-Backbone interact. energy: -0.575
local terms energy: -75.593589
where:
bonds (distance) C4'-P energy: -15.819
bonds (distance) P-C4' energy: -16.581
flat angles C4'-P-C4' energy: -19.348
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -13.116
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -185.675794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.675794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.690969 (E_RNA)
where:
Base-Base interactions energy: -121.862
where: short stacking energy: -49.675
Base-Backbone interact. energy: -0.697
local terms energy: -63.131852
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -14.397
flat angles C4'-P-C4' energy: -13.908
flat angles P-C4'-P energy: -10.443
tors. eta vs tors. theta energy: -9.540
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: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -182.697569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.697569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.873065 (E_RNA)
where:
Base-Base interactions energy: -116.754
where: short stacking energy: -48.819
Base-Backbone interact. energy: -0.031
local terms energy: -66.087780
where:
bonds (distance) C4'-P energy: -11.589
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -11.980
tors. eta vs tors. theta energy: -10.794
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: 8, replica: 6
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -175.787678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.787678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.919562 (E_RNA)
where:
Base-Base interactions energy: -116.435
where: short stacking energy: -46.844
Base-Backbone interact. energy: -0.415
local terms energy: -59.070157
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -7.263
flat angles C4'-P-C4' energy: -12.871
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -13.051
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: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -248.514307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.514307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.590956 (E_RNA)
where:
Base-Base interactions energy: -155.297
where: short stacking energy: -72.784
Base-Backbone interact. energy: -0.013
local terms energy: -93.280627
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -19.402
flat angles P-C4'-P energy: -9.342
tors. eta vs tors. theta energy: -25.604
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: 5
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -237.321756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.321756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.333610 (E_RNA)
where:
Base-Base interactions energy: -151.958
where: short stacking energy: -74.446
Base-Backbone interact. energy: -0.364
local terms energy: -85.010886
where:
bonds (distance) C4'-P energy: -18.410
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -19.418
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -242.695196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.695196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.731539 (E_RNA)
where:
Base-Base interactions energy: -151.370
where: short stacking energy: -79.209
Base-Backbone interact. energy: -0.312
local terms energy: -91.049857
where:
bonds (distance) C4'-P energy: -16.299
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -18.515
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -25.444
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: 4, replica: 3
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -204.014664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.014664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.128231 (E_RNA)
where:
Base-Base interactions energy: -129.829
where: short stacking energy: -51.837
Base-Backbone interact. energy: -0.822
local terms energy: -73.477128
where:
bonds (distance) C4'-P energy: -16.858
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -15.106
flat angles P-C4'-P energy: -7.721
tors. eta vs tors. theta energy: -15.361
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -173.768060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.768060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.829535 (E_RNA)
where:
Base-Base interactions energy: -112.056
where: short stacking energy: -47.052
Base-Backbone interact. energy: -0.823
local terms energy: -60.950239
where:
bonds (distance) C4'-P energy: -11.996
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -11.886
flat angles P-C4'-P energy: -7.977
tors. eta vs tors. theta energy: -9.865
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -202.523699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.523699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.551114 (E_RNA)
where:
Base-Base interactions energy: -135.479
where: short stacking energy: -51.517
Base-Backbone interact. energy: -0.507
local terms energy: -66.565180
where:
bonds (distance) C4'-P energy: -12.258
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -12.916
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -14.142
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: 2
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -177.657220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.657220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.657220 (E_RNA)
where:
Base-Base interactions energy: -110.358
where: short stacking energy: -42.704
Base-Backbone interact. energy: -0.214
local terms energy: -67.084444
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -11.703
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: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -184.014403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.014403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.121486 (E_RNA)
where:
Base-Base interactions energy: -114.390
where: short stacking energy: -45.256
Base-Backbone interact. energy: -0.378
local terms energy: -69.353919
where:
bonds (distance) C4'-P energy: -16.664
bonds (distance) P-C4' energy: -15.319
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -5.085
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: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -251.668141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.753883 (E_RNA)
where:
Base-Base interactions energy: -160.441
where: short stacking energy: -77.967
Base-Backbone interact. energy: -0.172
local terms energy: -91.141182
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -18.264
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -23.746
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -235.651436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.651436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.677382 (E_RNA)
where:
Base-Base interactions energy: -154.088
where: short stacking energy: -72.191
Base-Backbone interact. energy: -0.828
local terms energy: -80.761792
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -18.381
flat angles C4'-P-C4' energy: -13.776
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -21.132
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: 3, replica: 1
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -235.468281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.468281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.552979 (E_RNA)
where:
Base-Base interactions energy: -152.706
where: short stacking energy: -77.782
Base-Backbone interact. energy: -0.002
local terms energy: -82.844912
where:
bonds (distance) C4'-P energy: -13.994
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -20.710
flat angles P-C4'-P energy: -10.802
tors. eta vs tors. theta energy: -22.899
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: 3
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -215.828763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.828763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.922280 (E_RNA)
where:
Base-Base interactions energy: -143.728
where: short stacking energy: -68.295
Base-Backbone interact. energy: -0.003
local terms energy: -72.191648
where:
bonds (distance) C4'-P energy: -11.933
bonds (distance) P-C4' energy: -13.016
flat angles C4'-P-C4' energy: -17.109
flat angles P-C4'-P energy: -7.946
tors. eta vs tors. theta energy: -22.188
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -204.149966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.149966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.252070 (E_RNA)
where:
Base-Base interactions energy: -135.247
where: short stacking energy: -58.625
Base-Backbone interact. energy: -0.191
local terms energy: -68.814361
where:
bonds (distance) C4'-P energy: -13.248
bonds (distance) P-C4' energy: -18.898
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -9.083
tors. eta vs tors. theta energy: -10.942
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -179.705711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.705711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.781233 (E_RNA)
where:
Base-Base interactions energy: -118.853
where: short stacking energy: -53.449
Base-Backbone interact. energy: -0.600
local terms energy: -60.328125
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -14.606
flat angles P-C4'-P energy: -5.036
tors. eta vs tors. theta energy: -7.915
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: 7, replica: 6
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -187.101982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.194209 (E_RNA)
where:
Base-Base interactions energy: -124.516
where: short stacking energy: -55.523
Base-Backbone interact. energy: -0.181
local terms energy: -62.497481
where:
bonds (distance) C4'-P energy: -10.760
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -10.385
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: 8, replica: 2
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -165.684301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.684301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.727148 (E_RNA)
where:
Base-Base interactions energy: -114.125
where: short stacking energy: -47.996
Base-Backbone interact. energy: -0.285
local terms energy: -51.316778
where:
bonds (distance) C4'-P energy: -6.715
bonds (distance) P-C4' energy: -14.000
flat angles C4'-P-C4' energy: -8.988
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -9.182
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: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -260.184027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.382338 (E_RNA)
where:
Base-Base interactions energy: -168.917
where: short stacking energy: -87.967
Base-Backbone interact. energy: -0.185
local terms energy: -91.280146
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -16.174
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -24.576
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -236.451072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.451072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.555852 (E_RNA)
where:
Base-Base interactions energy: -153.200
where: short stacking energy: -76.760
Base-Backbone interact. energy: -0.751
local terms energy: -82.605189
where:
bonds (distance) C4'-P energy: -14.048
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -18.553
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -19.917
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -228.978434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.978434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.993014 (E_RNA)
where:
Base-Base interactions energy: -143.944
where: short stacking energy: -68.443
Base-Backbone interact. energy: -0.995
local terms energy: -84.053784
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -19.908
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -19.620
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -228.190093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.190093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.289417 (E_RNA)
where:
Base-Base interactions energy: -145.841
where: short stacking energy: -52.513
Base-Backbone interact. energy: -0.079
local terms energy: -82.369165
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -18.480
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -211.657239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.657239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.943804 (E_RNA)
where:
Base-Base interactions energy: -127.097
where: short stacking energy: -54.946
Base-Backbone interact. energy: -0.873
local terms energy: -83.974330
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -18.528
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -19.792
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -191.233005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.233005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.355532 (E_RNA)
where:
Base-Base interactions energy: -129.534
where: short stacking energy: -65.454
Base-Backbone interact. energy: -0.092
local terms energy: -61.729788
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -7.377
flat angles C4'-P-C4' energy: -15.295
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -14.858
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: 8
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -178.794417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.794417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.915641 (E_RNA)
where:
Base-Base interactions energy: -113.720
where: short stacking energy: -50.218
Base-Backbone interact. energy: -0.158
local terms energy: -65.037290
where:
bonds (distance) C4'-P energy: -11.965
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -9.450
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -173.730085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.730085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.791531 (E_RNA)
where:
Base-Base interactions energy: -109.344
where: short stacking energy: -44.109
Base-Backbone interact. energy: -0.221
local terms energy: -64.225874
where:
bonds (distance) C4'-P energy: -8.583
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -12.211
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: 1, replica: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -264.935941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.935941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.935941 (E_RNA)
where:
Base-Base interactions energy: -168.917
where: short stacking energy: -86.195
Base-Backbone interact. energy: 0.059
local terms energy: -96.077944
where:
bonds (distance) C4'-P energy: -16.246
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -21.136
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -26.974
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: 5
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -245.867063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.867063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.883285 (E_RNA)
where:
Base-Base interactions energy: -153.044
where: short stacking energy: -73.904
Base-Backbone interact. energy: -0.285
local terms energy: -92.554628
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -18.926
flat angles C4'-P-C4' energy: -21.426
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -22.352
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: 4
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -221.564907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.564907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.698198 (E_RNA)
where:
Base-Base interactions energy: -143.071
where: short stacking energy: -55.105
Base-Backbone interact. energy: -0.221
local terms energy: -78.405303
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -17.166
flat angles P-C4'-P energy: -7.380
tors. eta vs tors. theta energy: -18.321
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -223.499949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.499949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.501876 (E_RNA)
where:
Base-Base interactions energy: -142.366
where: short stacking energy: -67.783
Base-Backbone interact. energy: 0.206
local terms energy: -81.342156
where:
bonds (distance) C4'-P energy: -14.067
bonds (distance) P-C4' energy: -16.080
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -18.878
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: 6
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -185.503908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.503908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.507542 (E_RNA)
where:
Base-Base interactions energy: -112.155
where: short stacking energy: -52.308
Base-Backbone interact. energy: -0.433
local terms energy: -72.919410
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -8.401
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: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -193.236291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.236291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.236291 (E_RNA)
where:
Base-Base interactions energy: -124.328
where: short stacking energy: -53.176
Base-Backbone interact. energy: -0.064
local terms energy: -68.844080
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -13.949
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -10.210
tors. eta vs tors. theta energy: -11.926
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: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -174.084826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.084826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.114507 (E_RNA)
where:
Base-Base interactions energy: -109.659
where: short stacking energy: -41.585
Base-Backbone interact. energy: 1.578
local terms energy: -66.033418
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -13.972
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -4.324
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -173.092740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.092740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.116027 (E_RNA)
where:
Base-Base interactions energy: -116.731
where: short stacking energy: -47.341
Base-Backbone interact. energy: -0.325
local terms energy: -56.060345
where:
bonds (distance) C4'-P energy: -10.131
bonds (distance) P-C4' energy: -18.623
flat angles C4'-P-C4' energy: -10.171
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -8.017
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: 1, replica: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -256.596248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.596248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.657798 (E_RNA)
where:
Base-Base interactions energy: -167.925
where: short stacking energy: -81.091
Base-Backbone interact. energy: -0.157
local terms energy: -88.575497
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -17.999
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -25.918
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -252.693939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.693939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.695437 (E_RNA)
where:
Base-Base interactions energy: -161.131
where: short stacking energy: -81.206
Base-Backbone interact. energy: -0.040
local terms energy: -91.524237
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -19.411
flat angles P-C4'-P energy: -14.724
tors. eta vs tors. theta energy: -25.848
Dist. restrs. and SS energy: 0.001 (S_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: 371
Temperature: 1.028571
Total energy: -219.925735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.925735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.940112 (E_RNA)
where:
Base-Base interactions energy: -150.797
where: short stacking energy: -65.009
Base-Backbone interact. energy: 0.100
local terms energy: -69.243169
where:
bonds (distance) C4'-P energy: -10.091
bonds (distance) P-C4' energy: -10.645
flat angles C4'-P-C4' energy: -17.304
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -18.838
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: 4, replica: 1
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -213.186326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.186326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.257051 (E_RNA)
where:
Base-Base interactions energy: -133.302
where: short stacking energy: -62.359
Base-Backbone interact. energy: -0.140
local terms energy: -79.814885
where:
bonds (distance) C4'-P energy: -15.228
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -18.511
flat angles P-C4'-P energy: -10.808
tors. eta vs tors. theta energy: -17.140
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -219.296192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.296192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.538177 (E_RNA)
where:
Base-Base interactions energy: -139.505
where: short stacking energy: -67.899
Base-Backbone interact. energy: 1.002
local terms energy: -81.035849
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -19.333
flat angles P-C4'-P energy: -9.746
tors. eta vs tors. theta energy: -15.586
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -193.047241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.047241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.055466 (E_RNA)
where:
Base-Base interactions energy: -122.277
where: short stacking energy: -56.019
Base-Backbone interact. energy: -0.182
local terms energy: -70.596926
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -16.912
flat angles P-C4'-P energy: -13.508
tors. eta vs tors. theta energy: -16.385
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -190.550572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.550572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.576409 (E_RNA)
where:
Base-Base interactions energy: -123.447
where: short stacking energy: -55.893
Base-Backbone interact. energy: 0.682
local terms energy: -67.811690
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -16.761
flat angles P-C4'-P energy: -9.296
tors. eta vs tors. theta energy: -11.412
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: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -155.990970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.010784 (E_RNA)
where:
Base-Base interactions energy: -100.266
where: short stacking energy: -43.391
Base-Backbone interact. energy: -0.117
local terms energy: -55.628524
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -9.670
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -4.590
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: 1, replica: 5
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -256.158358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.158358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.260945 (E_RNA)
where:
Base-Base interactions energy: -161.250
where: short stacking energy: -81.145
Base-Backbone interact. energy: -0.030
local terms energy: -94.980838
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -25.715
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: 7
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -257.577661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.577661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.730064 (E_RNA)
where:
Base-Base interactions energy: -170.562
where: short stacking energy: -88.986
Base-Backbone interact. energy: -0.035
local terms energy: -87.132958
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: -27.021
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -236.050670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.050670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.113738 (E_RNA)
where:
Base-Base interactions energy: -159.684
where: short stacking energy: -75.654
Base-Backbone interact. energy: -0.310
local terms energy: -76.119211
where:
bonds (distance) C4'-P energy: -12.446
bonds (distance) P-C4' energy: -16.613
flat angles C4'-P-C4' energy: -16.207
flat angles P-C4'-P energy: -8.665
tors. eta vs tors. theta energy: -22.188
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: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -210.456357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.456357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.502533 (E_RNA)
where:
Base-Base interactions energy: -131.016
where: short stacking energy: -52.078
Base-Backbone interact. energy: -0.022
local terms energy: -79.464935
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -14.356
flat angles P-C4'-P energy: -12.550
tors. eta vs tors. theta energy: -14.902
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -191.708734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.708734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.733096 (E_RNA)
where:
Base-Base interactions energy: -120.030
where: short stacking energy: -55.076
Base-Backbone interact. energy: -0.749
local terms energy: -70.954045
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -14.467
flat angles P-C4'-P energy: -10.657
tors. eta vs tors. theta energy: -13.492
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -186.727817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.727817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.878618 (E_RNA)
where:
Base-Base interactions energy: -125.216
where: short stacking energy: -55.151
Base-Backbone interact. energy: -0.323
local terms energy: -61.339951
where:
bonds (distance) C4'-P energy: -11.008
bonds (distance) P-C4' energy: -14.106
flat angles C4'-P-C4' energy: -13.732
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -11.290
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -203.653046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.653046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.655704 (E_RNA)
where:
Base-Base interactions energy: -132.354
where: short stacking energy: -53.594
Base-Backbone interact. energy: -0.078
local terms energy: -71.223872
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -16.006
flat angles C4'-P-C4' energy: -19.204
flat angles P-C4'-P energy: -6.225
tors. eta vs tors. theta energy: -12.060
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -157.066447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.066447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.243728 (E_RNA)
where:
Base-Base interactions energy: -101.635
where: short stacking energy: -36.725
Base-Backbone interact. energy: -0.195
local terms energy: -55.413689
where:
bonds (distance) C4'-P energy: -9.270
bonds (distance) P-C4' energy: -15.586
flat angles C4'-P-C4' energy: -13.966
flat angles P-C4'-P energy: -12.673
tors. eta vs tors. theta energy: -3.919
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: 1, replica: 5
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -254.529967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.563587 (E_RNA)
where:
Base-Base interactions energy: -167.166
where: short stacking energy: -81.731
Base-Backbone interact. energy: -0.505
local terms energy: -86.892619
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -22.384
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -247.980311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.980311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.071049 (E_RNA)
where:
Base-Base interactions energy: -166.273
where: short stacking energy: -86.780
Base-Backbone interact. energy: -0.014
local terms energy: -81.783982
where:
bonds (distance) C4'-P energy: -13.079
bonds (distance) P-C4' energy: -13.011
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -26.408
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: 4
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -238.590352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.084995 (E_RNA)
where:
Base-Base interactions energy: -154.143
where: short stacking energy: -74.137
Base-Backbone interact. energy: -0.680
local terms energy: -84.261953
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -19.688
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -219.812240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.812240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.861820 (E_RNA)
where:
Base-Base interactions energy: -144.662
where: short stacking energy: -64.667
Base-Backbone interact. energy: -0.082
local terms energy: -75.117880
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -12.302
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -17.915
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: 5, replica: 6
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -186.494077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.494077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.494077 (E_RNA)
where:
Base-Base interactions energy: -115.066
where: short stacking energy: -50.611
Base-Backbone interact. energy: -0.876
local terms energy: -70.552372
where:
bonds (distance) C4'-P energy: -17.313
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -7.573
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: 6, replica: 2
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -215.715220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.715220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.773165 (E_RNA)
where:
Base-Base interactions energy: -139.413
where: short stacking energy: -60.825
Base-Backbone interact. energy: -0.151
local terms energy: -76.208862
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -12.933
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -20.207
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -182.060175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.060175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.082842 (E_RNA)
where:
Base-Base interactions energy: -121.169
where: short stacking energy: -58.425
Base-Backbone interact. energy: -0.392
local terms energy: -60.521430
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -12.095
flat angles C4'-P-C4' energy: -14.557
flat angles P-C4'-P energy: -10.608
tors. eta vs tors. theta energy: -10.489
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: 8, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -159.227835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.227835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.072199 (E_RNA)
where:
Base-Base interactions energy: -104.375
where: short stacking energy: -44.940
Base-Backbone interact. energy: -0.050
local terms energy: -55.646756
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -12.138
flat angles C4'-P-C4' energy: -15.721
flat angles P-C4'-P energy: -6.144
tors. eta vs tors. theta energy: -4.073
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -257.156696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.156696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.162969 (E_RNA)
where:
Base-Base interactions energy: -166.986
where: short stacking energy: -88.140
Base-Backbone interact. energy: -0.016
local terms energy: -90.160756
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -16.771
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -8.823
tors. eta vs tors. theta energy: -27.195
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: 2, replica: 5
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -253.008596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.015900 (E_RNA)
where:
Base-Base interactions energy: -162.292
where: short stacking energy: -78.015
Base-Backbone interact. energy: -0.049
local terms energy: -90.674528
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -22.864
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -223.469143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.469143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.543108 (E_RNA)
where:
Base-Base interactions energy: -136.101
where: short stacking energy: -61.400
Base-Backbone interact. energy: 0.274
local terms energy: -87.715736
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -18.524
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -17.593
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -210.497265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.497265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.702166 (E_RNA)
where:
Base-Base interactions energy: -139.335
where: short stacking energy: -57.948
Base-Backbone interact. energy: -0.253
local terms energy: -71.114492
where:
bonds (distance) C4'-P energy: -15.281
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -13.023
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -10.074
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: 2
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -237.824073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.824073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.338955 (E_RNA)
where:
Base-Base interactions energy: -152.014
where: short stacking energy: -73.405
Base-Backbone interact. energy: -0.519
local terms energy: -85.806211
where:
bonds (distance) C4'-P energy: -12.598
bonds (distance) P-C4' energy: -19.128
flat angles C4'-P-C4' energy: -18.153
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -22.086
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: 6, replica: 6
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -186.786781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.786781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.786781 (E_RNA)
where:
Base-Base interactions energy: -112.000
where: short stacking energy: -53.353
Base-Backbone interact. energy: -1.349
local terms energy: -73.437900
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -13.877
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -9.837
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: 7, replica: 8
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -158.420393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.420393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.528060 (E_RNA)
where:
Base-Base interactions energy: -88.587
where: short stacking energy: -31.322
Base-Backbone interact. energy: -0.672
local terms energy: -69.269059
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -4.300
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: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -170.310911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.310911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.550801 (E_RNA)
where:
Base-Base interactions energy: -108.527
where: short stacking energy: -45.414
Base-Backbone interact. energy: -0.193
local terms energy: -61.830625
where:
bonds (distance) C4'-P energy: -14.884
bonds (distance) P-C4' energy: -9.053
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -11.000
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: 1, replica: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -253.443665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.443665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.443665 (E_RNA)
where:
Base-Base interactions energy: -166.001
where: short stacking energy: -85.106
Base-Backbone interact. energy: -0.009
local terms energy: -87.434528
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -15.643
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -27.826
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: 5
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -253.207267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.207267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.399391 (E_RNA)
where:
Base-Base interactions energy: -164.129
where: short stacking energy: -83.727
Base-Backbone interact. energy: -0.006
local terms energy: -89.264092
where:
bonds (distance) C4'-P energy: -15.414
bonds (distance) P-C4' energy: -17.223
flat angles C4'-P-C4' energy: -19.482
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -27.401
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -237.356375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.356375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.404320 (E_RNA)
where:
Base-Base interactions energy: -149.616
where: short stacking energy: -72.347
Base-Backbone interact. energy: -0.115
local terms energy: -87.673099
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -20.804
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -20.438
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -226.395942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.395942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.501992 (E_RNA)
where:
Base-Base interactions energy: -146.685
where: short stacking energy: -63.830
Base-Backbone interact. energy: -0.880
local terms energy: -78.937549
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -17.273
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -8.322
tors. eta vs tors. theta energy: -18.503
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -218.409580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.409580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.409580 (E_RNA)
where:
Base-Base interactions energy: -143.487
where: short stacking energy: -67.135
Base-Backbone interact. energy: -0.252
local terms energy: -74.671117
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -17.658
flat angles C4'-P-C4' energy: -10.346
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -17.956
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: 6, replica: 8
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -170.253372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.253372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.387094 (E_RNA)
where:
Base-Base interactions energy: -109.811
where: short stacking energy: -41.054
Base-Backbone interact. energy: -0.278
local terms energy: -60.298135
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -13.089
flat angles P-C4'-P energy: -6.894
tors. eta vs tors. theta energy: -4.396
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: 375
Temperature: 1.285714
Total energy: -168.305248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.305248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.741757 (E_RNA)
where:
Base-Base interactions energy: -106.553
where: short stacking energy: -48.590
Base-Backbone interact. energy: -0.258
local terms energy: -61.931126
where:
bonds (distance) C4'-P energy: -11.903
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -17.146
flat angles P-C4'-P energy: -8.247
tors. eta vs tors. theta energy: -9.058
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -157.330054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.375190 (E_RNA)
where:
Base-Base interactions energy: -109.822
where: short stacking energy: -46.918
Base-Backbone interact. energy: -0.232
local terms energy: -47.321512
where:
bonds (distance) C4'-P energy: -10.814
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -13.754
flat angles P-C4'-P energy: -4.045
tors. eta vs tors. theta energy: -0.375
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: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -263.996181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.996181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.035170 (E_RNA)
where:
Base-Base interactions energy: -171.911
where: short stacking energy: -87.452
Base-Backbone interact. energy: -0.009
local terms energy: -92.115286
where:
bonds (distance) C4'-P energy: -15.400
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -26.946
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -239.600220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.600220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.630060 (E_RNA)
where:
Base-Base interactions energy: -150.563
where: short stacking energy: -71.843
Base-Backbone interact. energy: -1.563
local terms energy: -87.504456
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -17.090
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -14.875
tors. eta vs tors. theta energy: -18.763
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: 2
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -229.816120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.816120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.816120 (E_RNA)
where:
Base-Base interactions energy: -146.989
where: short stacking energy: -65.544
Base-Backbone interact. energy: -0.107
local terms energy: -82.719920
where:
bonds (distance) C4'-P energy: -10.470
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -17.384
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -21.828
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: 376
Temperature: 1.092857
Total energy: -226.174861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.174861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.174861 (E_RNA)
where:
Base-Base interactions energy: -146.575
where: short stacking energy: -66.946
Base-Backbone interact. energy: -0.393
local terms energy: -79.206135
where:
bonds (distance) C4'-P energy: -16.146
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -12.563
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -20.434
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: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -216.962407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.962407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.979107 (E_RNA)
where:
Base-Base interactions energy: -137.131
where: short stacking energy: -59.940
Base-Backbone interact. energy: -0.028
local terms energy: -79.819716
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -15.011
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -15.467
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -154.394008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.394008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.062107 (E_RNA)
where:
Base-Base interactions energy: -95.775
where: short stacking energy: -44.047
Base-Backbone interact. energy: -0.595
local terms energy: -58.691771
where:
bonds (distance) C4'-P energy: -11.189
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -9.451
tors. eta vs tors. theta energy: -5.089
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -161.235673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.235673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.539560 (E_RNA)
where:
Base-Base interactions energy: -110.978
where: short stacking energy: -40.906
Base-Backbone interact. energy: -0.308
local terms energy: -50.253473
where:
bonds (distance) C4'-P energy: -10.206
bonds (distance) P-C4' energy: -13.424
flat angles C4'-P-C4' energy: -19.174
flat angles P-C4'-P energy: -6.815
tors. eta vs tors. theta energy: -0.634
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: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -156.293931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.506867 (E_RNA)
where:
Base-Base interactions energy: -101.428
where: short stacking energy: -38.116
Base-Backbone interact. energy: -0.080
local terms energy: -54.998843
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -11.857
flat angles C4'-P-C4' energy: -13.340
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -3.674
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: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -264.556140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.556140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.679178 (E_RNA)
where:
Base-Base interactions energy: -169.410
where: short stacking energy: -87.586
Base-Backbone interact. energy: -0.004
local terms energy: -95.265327
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -17.949
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -25.907
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -244.046799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.105378 (E_RNA)
where:
Base-Base interactions energy: -153.705
where: short stacking energy: -80.521
Base-Backbone interact. energy: -0.267
local terms energy: -90.133017
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -19.714
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -21.414
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: 7
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -219.707940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.707940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.892299 (E_RNA)
where:
Base-Base interactions energy: -150.067
where: short stacking energy: -66.244
Base-Backbone interact. energy: -0.164
local terms energy: -69.661021
where:
bonds (distance) C4'-P energy: -14.305
bonds (distance) P-C4' energy: -10.037
flat angles C4'-P-C4' energy: -14.827
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -19.474
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: 1
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -223.717408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.717408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.133117 (E_RNA)
where:
Base-Base interactions energy: -151.193
where: short stacking energy: -69.999
Base-Backbone interact. energy: -0.028
local terms energy: -72.912189
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -11.183
flat angles C4'-P-C4' energy: -18.793
flat angles P-C4'-P energy: -4.737
tors. eta vs tors. theta energy: -22.893
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: 4
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -215.504576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.504576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.542507 (E_RNA)
where:
Base-Base interactions energy: -138.861
where: short stacking energy: -66.323
Base-Backbone interact. energy: -0.004
local terms energy: -76.677344
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -12.492
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -21.317
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: 6, replica: 3
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -182.194478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.194478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.306162 (E_RNA)
where:
Base-Base interactions energy: -122.226
where: short stacking energy: -52.753
Base-Backbone interact. energy: 0.066
local terms energy: -60.146640
where:
bonds (distance) C4'-P energy: -15.192
bonds (distance) P-C4' energy: -14.490
flat angles C4'-P-C4' energy: -13.364
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -6.174
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -161.569849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.569849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.199896 (E_RNA)
where:
Base-Base interactions energy: -104.845
where: short stacking energy: -48.331
Base-Backbone interact. energy: 1.813
local terms energy: -59.167512
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -12.822
flat angles C4'-P-C4' energy: -10.790
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -10.355
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -157.952648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.952648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.146648 (E_RNA)
where:
Base-Base interactions energy: -97.418
where: short stacking energy: -37.369
Base-Backbone interact. energy: -0.614
local terms energy: -60.114794
where:
bonds (distance) C4'-P energy: -10.748
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -14.913
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -7.808
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -255.428603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.428603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.461764 (E_RNA)
where:
Base-Base interactions energy: -166.036
where: short stacking energy: -89.349
Base-Backbone interact. energy: -0.015
local terms energy: -89.410926
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -24.534
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -253.480238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.636727 (E_RNA)
where:
Base-Base interactions energy: -157.676
where: short stacking energy: -82.143
Base-Backbone interact. energy: -0.001
local terms energy: -95.959558
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -20.753
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -25.910
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: 1
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -236.775607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.775607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.783103 (E_RNA)
where:
Base-Base interactions energy: -151.012
where: short stacking energy: -70.665
Base-Backbone interact. energy: -0.818
local terms energy: -84.953877
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -14.379
flat angles C4'-P-C4' energy: -21.520
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -18.076
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -223.436145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.436145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.534998 (E_RNA)
where:
Base-Base interactions energy: -149.831
where: short stacking energy: -63.904
Base-Backbone interact. energy: -0.470
local terms energy: -73.234337
where:
bonds (distance) C4'-P energy: -14.718
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -12.046
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -18.842
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -211.399927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.399927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.411175 (E_RNA)
where:
Base-Base interactions energy: -139.048
where: short stacking energy: -64.115
Base-Backbone interact. energy: -0.211
local terms energy: -72.151440
where:
bonds (distance) C4'-P energy: -12.506
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -14.960
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -11.983
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: 6, replica: 3
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -181.191438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.191438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.274142 (E_RNA)
where:
Base-Base interactions energy: -118.620
where: short stacking energy: -49.759
Base-Backbone interact. energy: -0.216
local terms energy: -62.437416
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -15.013
flat angles C4'-P-C4' energy: -16.012
flat angles P-C4'-P energy: -7.257
tors. eta vs tors. theta energy: -8.782
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -167.464518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.464518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.530880 (E_RNA)
where:
Base-Base interactions energy: -105.203
where: short stacking energy: -45.615
Base-Backbone interact. energy: -0.039
local terms energy: -62.288466
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -13.225
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -5.287
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -159.206904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.138223 (E_RNA)
where:
Base-Base interactions energy: -102.261
where: short stacking energy: -43.127
Base-Backbone interact. energy: -0.253
local terms energy: -57.624381
where:
bonds (distance) C4'-P energy: -15.102
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -3.633
flat angles P-C4'-P energy: -9.629
tors. eta vs tors. theta energy: -10.875
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: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -264.142704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.266270 (E_RNA)
where:
Base-Base interactions energy: -162.801
where: short stacking energy: -84.447
Base-Backbone interact. energy: -0.122
local terms energy: -101.343667
where:
bonds (distance) C4'-P energy: -20.638
bonds (distance) P-C4' energy: -17.983
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -28.413
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -237.429014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.429014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.460530 (E_RNA)
where:
Base-Base interactions energy: -155.262
where: short stacking energy: -62.995
Base-Backbone interact. energy: -0.791
local terms energy: -81.407639
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -13.354
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: -19.665
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -252.669867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.669867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.717563 (E_RNA)
where:
Base-Base interactions energy: -166.147
where: short stacking energy: -80.036
Base-Backbone interact. energy: 0.097
local terms energy: -86.668251
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -24.670
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: 4
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -209.192194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.192194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.358037 (E_RNA)
where:
Base-Base interactions energy: -135.649
where: short stacking energy: -60.522
Base-Backbone interact. energy: -0.525
local terms energy: -73.184776
where:
bonds (distance) C4'-P energy: -11.226
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -18.833
flat angles P-C4'-P energy: -12.295
tors. eta vs tors. theta energy: -17.489
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: 379
Temperature: 1.157143
Total energy: -220.408866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.408866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.475198 (E_RNA)
where:
Base-Base interactions energy: -145.291
where: short stacking energy: -61.716
Base-Backbone interact. energy: -0.552
local terms energy: -74.632746
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -13.804
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -17.717
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -171.757407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.757407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.830755 (E_RNA)
where:
Base-Base interactions energy: -110.633
where: short stacking energy: -52.539
Base-Backbone interact. energy: 0.621
local terms energy: -61.819049
where:
bonds (distance) C4'-P energy: -8.578
bonds (distance) P-C4' energy: -14.976
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -12.781
tors. eta vs tors. theta energy: -9.751
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: 7, replica: 3
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -173.374836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.476989 (E_RNA)
where:
Base-Base interactions energy: -113.388
where: short stacking energy: -57.945
Base-Backbone interact. energy: -0.120
local terms energy: -59.968613
where:
bonds (distance) C4'-P energy: -9.655
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -13.550
flat angles P-C4'-P energy: -7.330
tors. eta vs tors. theta energy: -12.340
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -156.101913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.101913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.281993 (E_RNA)
where:
Base-Base interactions energy: -98.272
where: short stacking energy: -40.358
Base-Backbone interact. energy: -2.086
local terms energy: -55.923777
where:
bonds (distance) C4'-P energy: -12.302
bonds (distance) P-C4' energy: -18.500
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -7.139
tors. eta vs tors. theta energy: -3.605
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -252.763932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.763932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.781858 (E_RNA)
where:
Base-Base interactions energy: -158.089
where: short stacking energy: -78.551
Base-Backbone interact. energy: -0.047
local terms energy: -94.645919
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -25.716
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -235.008442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.040530 (E_RNA)
where:
Base-Base interactions energy: -151.673
where: short stacking energy: -66.775
Base-Backbone interact. energy: -1.010
local terms energy: -82.357615
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -16.880
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -20.697
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -237.170161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.170161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.242213 (E_RNA)
where:
Base-Base interactions energy: -159.404
where: short stacking energy: -78.702
Base-Backbone interact. energy: -0.003
local terms energy: -77.835726
where:
bonds (distance) C4'-P energy: -13.799
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -13.531
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -21.802
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: 4
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -222.709568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.717455 (E_RNA)
where:
Base-Base interactions energy: -149.019
where: short stacking energy: -67.541
Base-Backbone interact. energy: -0.117
local terms energy: -73.581348
where:
bonds (distance) C4'-P energy: -12.030
bonds (distance) P-C4' energy: -13.651
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -17.761
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -204.652509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.652509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.874170 (E_RNA)
where:
Base-Base interactions energy: -146.869
where: short stacking energy: -58.839
Base-Backbone interact. energy: -0.177
local terms energy: -57.828828
where:
bonds (distance) C4'-P energy: -12.100
bonds (distance) P-C4' energy: -13.632
flat angles C4'-P-C4' energy: -14.921
flat angles P-C4'-P energy: -5.711
tors. eta vs tors. theta energy: -11.466
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -174.760658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.760658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.850581 (E_RNA)
where:
Base-Base interactions energy: -118.237
where: short stacking energy: -54.478
Base-Backbone interact. energy: -0.180
local terms energy: -56.433775
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -9.674
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -7.333
tors. eta vs tors. theta energy: -5.581
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -157.134737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.134737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.223788 (E_RNA)
where:
Base-Base interactions energy: -104.153
where: short stacking energy: -44.519
Base-Backbone interact. energy: -0.228
local terms energy: -52.843492
where:
bonds (distance) C4'-P energy: -10.893
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -11.326
flat angles P-C4'-P energy: -9.234
tors. eta vs tors. theta energy: -5.885
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: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -178.772949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.772949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.909890 (E_RNA)
where:
Base-Base interactions energy: -109.062
where: short stacking energy: -42.818
Base-Backbone interact. energy: -0.183
local terms energy: -69.665214
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -20.467
flat angles P-C4'-P energy: -7.697
tors. eta vs tors. theta energy: -8.112
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: 2
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -258.675405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.734508 (E_RNA)
where:
Base-Base interactions energy: -166.708
where: short stacking energy: -89.927
Base-Backbone interact. energy: -0.007
local terms energy: -92.019137
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -17.966
flat angles P-C4'-P energy: -11.525
tors. eta vs tors. theta energy: -26.722
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -248.430210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.430210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.588849 (E_RNA)
where:
Base-Base interactions energy: -158.577
where: short stacking energy: -73.101
Base-Backbone interact. energy: 0.623
local terms energy: -90.634877
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -17.572
flat angles C4'-P-C4' energy: -19.861
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -22.877
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -224.419084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.419084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.444516 (E_RNA)
where:
Base-Base interactions energy: -140.673
where: short stacking energy: -65.551
Base-Backbone interact. energy: -0.157
local terms energy: -83.614564
where:
bonds (distance) C4'-P energy: -14.195
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -18.159
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -18.415
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: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -222.089055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.089055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.099492 (E_RNA)
where:
Base-Base interactions energy: -152.860
where: short stacking energy: -56.954
Base-Backbone interact. energy: -0.158
local terms energy: -69.081119
where:
bonds (distance) C4'-P energy: -9.435
bonds (distance) P-C4' energy: -16.789
flat angles C4'-P-C4' energy: -17.226
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -16.491
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -212.719715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.719715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.048835 (E_RNA)
where:
Base-Base interactions energy: -145.500
where: short stacking energy: -61.958
Base-Backbone interact. energy: -0.108
local terms energy: -67.440646
where:
bonds (distance) C4'-P energy: -2.256
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -15.433
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -18.962
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -186.577363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.590146 (E_RNA)
where:
Base-Base interactions energy: -120.823
where: short stacking energy: -50.798
Base-Backbone interact. energy: -1.481
local terms energy: -64.286058
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -7.834
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -10.663
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: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -175.741510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.741510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.803770 (E_RNA)
where:
Base-Base interactions energy: -124.913
where: short stacking energy: -58.797
Base-Backbone interact. energy: 3.219
local terms energy: -54.110130
where:
bonds (distance) C4'-P energy: -11.328
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -11.652
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: -10.844
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: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -189.256779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.256779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.290703 (E_RNA)
where:
Base-Base interactions energy: -128.594
where: short stacking energy: -53.810
Base-Backbone interact. energy: 0.066
local terms energy: -60.763316
where:
bonds (distance) C4'-P energy: -9.781
bonds (distance) P-C4' energy: -14.560
flat angles C4'-P-C4' energy: -15.509
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -6.588
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: 1, replica: 2
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -263.456707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.456707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.613729 (E_RNA)
where:
Base-Base interactions energy: -166.943
where: short stacking energy: -79.514
Base-Backbone interact. energy: -0.344
local terms energy: -96.326875
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -18.439
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -26.283
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: 5
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -238.135558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.217590 (E_RNA)
where:
Base-Base interactions energy: -152.668
where: short stacking energy: -76.135
Base-Backbone interact. energy: -0.034
local terms energy: -85.515872
where:
bonds (distance) C4'-P energy: -15.459
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -18.052
flat angles P-C4'-P energy: -13.032
tors. eta vs tors. theta energy: -21.321
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -238.707079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.707079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.749982 (E_RNA)
where:
Base-Base interactions energy: -157.899
where: short stacking energy: -64.884
Base-Backbone interact. energy: -0.115
local terms energy: -80.735763
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -17.436
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -21.390
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: 4, replica: 1
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -218.188482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.188482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.649731 (E_RNA)
where:
Base-Base interactions energy: -134.455
where: short stacking energy: -55.206
Base-Backbone interact. energy: -0.113
local terms energy: -84.081891
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -15.810
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -17.032
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -196.184481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.184481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.203417 (E_RNA)
where:
Base-Base interactions energy: -135.956
where: short stacking energy: -60.996
Base-Backbone interact. energy: -0.262
local terms energy: -59.985140
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -11.055
flat angles C4'-P-C4' energy: -17.611
flat angles P-C4'-P energy: -7.667
tors. eta vs tors. theta energy: -11.619
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: 4
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -227.946673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.946673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.963042 (E_RNA)
where:
Base-Base interactions energy: -150.285
where: short stacking energy: -66.636
Base-Backbone interact. energy: -0.780
local terms energy: -76.897546
where:
bonds (distance) C4'-P energy: -13.567
bonds (distance) P-C4' energy: -13.626
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -13.775
tors. eta vs tors. theta energy: -19.850
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: 7, replica: 3
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -181.890966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.890966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.021216 (E_RNA)
where:
Base-Base interactions energy: -124.699
where: short stacking energy: -54.306
Base-Backbone interact. energy: -0.645
local terms energy: -56.677034
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -7.543
flat angles P-C4'-P energy: -8.278
tors. eta vs tors. theta energy: -12.197
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -167.911766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.911766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.998936 (E_RNA)
where:
Base-Base interactions energy: -100.078
where: short stacking energy: -40.364
Base-Backbone interact. energy: -0.715
local terms energy: -67.205792
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -13.149
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -4.569
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: 1, replica: 2
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -264.011679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.011679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.343231 (E_RNA)
where:
Base-Base interactions energy: -166.706
where: short stacking energy: -88.054
Base-Backbone interact. energy: 0.343
local terms energy: -97.980224
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -19.997
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -28.216
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: 2, replica: 7
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -237.254840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.254840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.331675 (E_RNA)
where:
Base-Base interactions energy: -152.109
where: short stacking energy: -74.093
Base-Backbone interact. energy: -0.155
local terms energy: -85.068083
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -17.285
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -19.559
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -250.056453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.056453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.209722 (E_RNA)
where:
Base-Base interactions energy: -155.201
where: short stacking energy: -74.066
Base-Backbone interact. energy: -0.039
local terms energy: -94.969859
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -18.036
flat angles P-C4'-P energy: -12.742
tors. eta vs tors. theta energy: -23.471
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -203.026376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.302220 (E_RNA)
where:
Base-Base interactions energy: -127.758
where: short stacking energy: -60.502
Base-Backbone interact. energy: -0.444
local terms energy: -75.099685
where:
bonds (distance) C4'-P energy: -12.245
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -10.328
tors. eta vs tors. theta energy: -14.492
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -211.690077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.690077 (E_RNA)
where:
Base-Base interactions energy: -135.297
where: short stacking energy: -62.300
Base-Backbone interact. energy: -0.071
local terms energy: -76.321405
where:
bonds (distance) C4'-P energy: -12.022
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -17.262
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -16.616
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: 6, replica: 4
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -228.709469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.709469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.997774 (E_RNA)
where:
Base-Base interactions energy: -143.911
where: short stacking energy: -64.551
Base-Backbone interact. energy: -0.142
local terms energy: -84.944032
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -22.377
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: 3
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -165.300235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.300235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.565877 (E_RNA)
where:
Base-Base interactions energy: -105.848
where: short stacking energy: -44.252
Base-Backbone interact. energy: 1.989
local terms energy: -61.707242
where:
bonds (distance) C4'-P energy: -14.125
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -13.293
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -3.846
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: 8
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -153.061846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.061846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.174270 (E_RNA)
where:
Base-Base interactions energy: -93.264
where: short stacking energy: -46.269
Base-Backbone interact. energy: -0.249
local terms energy: -60.661243
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -2.932
tors. eta vs tors. theta energy: -8.402
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -260.546154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.546154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.546154 (E_RNA)
where:
Base-Base interactions energy: -167.737
where: short stacking energy: -82.361
Base-Backbone interact. energy: -0.295
local terms energy: -92.514926
where:
bonds (distance) C4'-P energy: -16.105
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -26.236
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: 7
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -223.435202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.469104 (E_RNA)
where:
Base-Base interactions energy: -147.545
where: short stacking energy: -59.999
Base-Backbone interact. energy: -0.835
local terms energy: -75.089639
where:
bonds (distance) C4'-P energy: -13.691
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: -15.351
tors. eta vs tors. theta energy: -18.303
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -233.816400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.856842 (E_RNA)
where:
Base-Base interactions energy: -155.868
where: short stacking energy: -70.125
Base-Backbone interact. energy: 0.721
local terms energy: -78.709886
where:
bonds (distance) C4'-P energy: -10.446
bonds (distance) P-C4' energy: -14.789
flat angles C4'-P-C4' energy: -18.718
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -21.480
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -209.550246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.550246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.674569 (E_RNA)
where:
Base-Base interactions energy: -129.503
where: short stacking energy: -61.454
Base-Backbone interact. energy: -0.066
local terms energy: -80.105308
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -13.112
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -227.979911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.979911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.102467 (E_RNA)
where:
Base-Base interactions energy: -148.565
where: short stacking energy: -65.477
Base-Backbone interact. energy: -0.088
local terms energy: -79.450275
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: -16.987
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: 1
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -190.665247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.665247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.665247 (E_RNA)
where:
Base-Base interactions energy: -128.740
where: short stacking energy: -59.360
Base-Backbone interact. energy: -0.130
local terms energy: -61.795015
where:
bonds (distance) C4'-P energy: -10.363
bonds (distance) P-C4' energy: -12.983
flat angles C4'-P-C4' energy: -12.669
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -14.678
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: 7, replica: 8
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -166.446002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.446002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.493480 (E_RNA)
where:
Base-Base interactions energy: -104.732
where: short stacking energy: -45.558
Base-Backbone interact. energy: -0.299
local terms energy: -61.462468
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -7.956
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: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -152.885053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.885053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.939676 (E_RNA)
where:
Base-Base interactions energy: -90.011
where: short stacking energy: -39.889
Base-Backbone interact. energy: -0.562
local terms energy: -62.366716
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -17.995
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -0.312
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: 1, replica: 2
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -254.962088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.962088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.963687 (E_RNA)
where:
Base-Base interactions energy: -166.204
where: short stacking energy: -83.362
Base-Backbone interact. energy: -0.164
local terms energy: -88.595542
where:
bonds (distance) C4'-P energy: -13.211
bonds (distance) P-C4' energy: -12.953
flat angles C4'-P-C4' energy: -18.913
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -27.849
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: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -228.404276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.404276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.592003 (E_RNA)
where:
Base-Base interactions energy: -148.351
where: short stacking energy: -66.457
Base-Backbone interact. energy: -0.146
local terms energy: -80.094840
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -16.555
flat angles P-C4'-P energy: -8.868
tors. eta vs tors. theta energy: -17.264
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: 5
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -237.655410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.655410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.720468 (E_RNA)
where:
Base-Base interactions energy: -154.347
where: short stacking energy: -76.667
Base-Backbone interact. energy: -0.771
local terms energy: -82.602960
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -12.376
tors. eta vs tors. theta energy: -21.595
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -225.630411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.821212 (E_RNA)
where:
Base-Base interactions energy: -142.095
where: short stacking energy: -67.137
Base-Backbone interact. energy: -0.001
local terms energy: -83.725477
where:
bonds (distance) C4'-P energy: -17.989
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -16.425
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -21.746
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: 6
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -204.932543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.938812 (E_RNA)
where:
Base-Base interactions energy: -137.988
where: short stacking energy: -60.419
Base-Backbone interact. energy: -0.230
local terms energy: -66.721106
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -10.351
tors. eta vs tors. theta energy: -13.292
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: 1
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -185.673461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.673461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.781052 (E_RNA)
where:
Base-Base interactions energy: -123.085
where: short stacking energy: -51.626
Base-Backbone interact. energy: -0.183
local terms energy: -62.512584
where:
bonds (distance) C4'-P energy: -13.047
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -17.046
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -9.850
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -178.924656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.924656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.079309 (E_RNA)
where:
Base-Base interactions energy: -113.140
where: short stacking energy: -51.267
Base-Backbone interact. energy: -0.240
local terms energy: -65.699529
where:
bonds (distance) C4'-P energy: -17.139
bonds (distance) P-C4' energy: -17.567
flat angles C4'-P-C4' energy: -13.021
flat angles P-C4'-P energy: -9.509
tors. eta vs tors. theta energy: -8.464
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: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -168.793691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.793691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.923232 (E_RNA)
where:
Base-Base interactions energy: -115.471
where: short stacking energy: -45.211
Base-Backbone interact. energy: -0.459
local terms energy: -52.993674
where:
bonds (distance) C4'-P energy: -12.860
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -8.413
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -4.692
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: 1, replica: 2
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -255.054627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.054627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.100828 (E_RNA)
where:
Base-Base interactions energy: -161.803
where: short stacking energy: -80.605
Base-Backbone interact. energy: -0.387
local terms energy: -92.911368
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -24.380
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: 7
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -235.055444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.060435 (E_RNA)
where:
Base-Base interactions energy: -153.881
where: short stacking energy: -67.663
Base-Backbone interact. energy: -0.073
local terms energy: -81.106922
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -17.954
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -229.109019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.109019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.374413 (E_RNA)
where:
Base-Base interactions energy: -148.599
where: short stacking energy: -68.108
Base-Backbone interact. energy: -0.067
local terms energy: -80.708502
where:
bonds (distance) C4'-P energy: -16.808
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -10.310
tors. eta vs tors. theta energy: -19.537
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: 4
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -211.084337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.084337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.093487 (E_RNA)
where:
Base-Base interactions energy: -131.726
where: short stacking energy: -60.348
Base-Backbone interact. energy: -0.031
local terms energy: -79.336858
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -16.709
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -186.043932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.043932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.082558 (E_RNA)
where:
Base-Base interactions energy: -127.500
where: short stacking energy: -53.641
Base-Backbone interact. energy: -1.046
local terms energy: -57.537402
where:
bonds (distance) C4'-P energy: -10.110
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -4.933
tors. eta vs tors. theta energy: -11.345
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -196.670851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.939267 (E_RNA)
where:
Base-Base interactions energy: -121.229
where: short stacking energy: -53.578
Base-Backbone interact. energy: 0.261
local terms energy: -75.971768
where:
bonds (distance) C4'-P energy: -16.316
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -16.940
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -10.110
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -170.736193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.736193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.799065 (E_RNA)
where:
Base-Base interactions energy: -106.547
where: short stacking energy: -49.696
Base-Backbone interact. energy: -0.519
local terms energy: -63.732314
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -14.592
flat angles C4'-P-C4' energy: -13.452
flat angles P-C4'-P energy: -14.720
tors. eta vs tors. theta energy: -3.638
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: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -171.131709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.131709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.362642 (E_RNA)
where:
Base-Base interactions energy: -110.636
where: short stacking energy: -50.644
Base-Backbone interact. energy: -0.981
local terms energy: -59.746050
where:
bonds (distance) C4'-P energy: -7.834
bonds (distance) P-C4' energy: -18.240
flat angles C4'-P-C4' energy: -13.605
flat angles P-C4'-P energy: -10.913
tors. eta vs tors. theta energy: -9.153
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: 1, replica: 2
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -263.477946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.477946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.517436 (E_RNA)
where:
Base-Base interactions energy: -164.288
where: short stacking energy: -80.091
Base-Backbone interact. energy: -0.427
local terms energy: -98.802767
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -25.502
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -236.197543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.197543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.197543 (E_RNA)
where:
Base-Base interactions energy: -156.811
where: short stacking energy: -74.700
Base-Backbone interact. energy: -0.591
local terms energy: -78.795085
where:
bonds (distance) C4'-P energy: -9.168
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -23.926
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: 3, replica: 5
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -219.478532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.803795 (E_RNA)
where:
Base-Base interactions energy: -142.178
where: short stacking energy: -63.501
Base-Backbone interact. energy: -0.170
local terms energy: -77.456524
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -15.944
flat angles C4'-P-C4' energy: -17.510
flat angles P-C4'-P energy: -10.163
tors. eta vs tors. theta energy: -16.744
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: 6
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -184.958058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.958058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.958058 (E_RNA)
where:
Base-Base interactions energy: -118.836
where: short stacking energy: -57.633
Base-Backbone interact. energy: -0.114
local terms energy: -66.007672
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -10.742
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: 5, replica: 4
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -205.828163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.828163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.072403 (E_RNA)
where:
Base-Base interactions energy: -130.139
where: short stacking energy: -56.858
Base-Backbone interact. energy: -0.248
local terms energy: -75.685932
where:
bonds (distance) C4'-P energy: -15.770
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -16.927
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: 387
Temperature: 1.221429
Total energy: -172.090665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.443356 (E_RNA)
where:
Base-Base interactions energy: -113.441
where: short stacking energy: -43.761
Base-Backbone interact. energy: -0.198
local terms energy: -58.804814
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -13.862
flat angles P-C4'-P energy: -5.755
tors. eta vs tors. theta energy: -7.287
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: 8
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -168.930525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.930525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.117745 (E_RNA)
where:
Base-Base interactions energy: -113.567
where: short stacking energy: -50.926
Base-Backbone interact. energy: -0.136
local terms energy: -55.415170
where:
bonds (distance) C4'-P energy: -9.775
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -15.592
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -3.847
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -161.559177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.580597 (E_RNA)
where:
Base-Base interactions energy: -110.531
where: short stacking energy: -49.946
Base-Backbone interact. energy: -0.083
local terms energy: -50.966382
where:
bonds (distance) C4'-P energy: -11.670
bonds (distance) P-C4' energy: -12.108
flat angles C4'-P-C4' energy: -10.450
flat angles P-C4'-P energy: -6.285
tors. eta vs tors. theta energy: -10.454
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: 1, replica: 2
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -252.395767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.395767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.419526 (E_RNA)
where:
Base-Base interactions energy: -160.337
where: short stacking energy: -79.289
Base-Backbone interact. energy: 0.459
local terms energy: -92.541704
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -22.027
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -244.364354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.364354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.439743 (E_RNA)
where:
Base-Base interactions energy: -162.656
where: short stacking energy: -71.330
Base-Backbone interact. energy: -0.255
local terms energy: -81.528699
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -17.905
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -200.709579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.709579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.786878 (E_RNA)
where:
Base-Base interactions energy: -129.569
where: short stacking energy: -60.615
Base-Backbone interact. energy: -1.000
local terms energy: -70.217626
where:
bonds (distance) C4'-P energy: -14.515
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -210.797699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.797699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.880747 (E_RNA)
where:
Base-Base interactions energy: -137.858
where: short stacking energy: -61.014
Base-Backbone interact. energy: -1.123
local terms energy: -71.899335
where:
bonds (distance) C4'-P energy: -9.854
bonds (distance) P-C4' energy: -14.420
flat angles C4'-P-C4' energy: -19.309
flat angles P-C4'-P energy: -12.827
tors. eta vs tors. theta energy: -15.489
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -170.532185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.683090 (E_RNA)
where:
Base-Base interactions energy: -108.297
where: short stacking energy: -43.486
Base-Backbone interact. energy: 1.616
local terms energy: -64.001961
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -5.649
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: 4
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -202.918470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.918470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.064229 (E_RNA)
where:
Base-Base interactions energy: -132.694
where: short stacking energy: -67.123
Base-Backbone interact. energy: -0.002
local terms energy: -70.368063
where:
bonds (distance) C4'-P energy: -9.018
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -14.624
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: 3
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -167.381181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.422823 (E_RNA)
where:
Base-Base interactions energy: -119.640
where: short stacking energy: -51.368
Base-Backbone interact. energy: 0.593
local terms energy: -48.376182
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -11.514
flat angles C4'-P-C4' energy: -10.704
flat angles P-C4'-P energy: -4.395
tors. eta vs tors. theta energy: -6.208
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: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -178.308341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.325100 (E_RNA)
where:
Base-Base interactions energy: -119.518
where: short stacking energy: -49.665
Base-Backbone interact. energy: 0.153
local terms energy: -58.959443
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -15.152
flat angles C4'-P-C4' energy: -13.663
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -6.304
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -250.850726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.850726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.943198 (E_RNA)
where:
Base-Base interactions energy: -163.931
where: short stacking energy: -78.790
Base-Backbone interact. energy: 0.661
local terms energy: -87.673427
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -22.438
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -243.862633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.862633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.936301 (E_RNA)
where:
Base-Base interactions energy: -159.364
where: short stacking energy: -74.180
Base-Backbone interact. energy: -0.213
local terms energy: -84.359746
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -20.663
flat angles P-C4'-P energy: -12.581
tors. eta vs tors. theta energy: -17.960
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: 389
Temperature: 1.028571
Total energy: -208.979808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.256238 (E_RNA)
where:
Base-Base interactions energy: -135.674
where: short stacking energy: -59.983
Base-Backbone interact. energy: -1.779
local terms energy: -71.802835
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -16.869
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -12.046
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -193.234590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.234590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.393019 (E_RNA)
where:
Base-Base interactions energy: -124.780
where: short stacking energy: -54.571
Base-Backbone interact. energy: -0.416
local terms energy: -68.196957
where:
bonds (distance) C4'-P energy: -16.622
bonds (distance) P-C4' energy: -13.164
flat angles C4'-P-C4' energy: -18.310
flat angles P-C4'-P energy: -8.664
tors. eta vs tors. theta energy: -11.437
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: 1
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -162.001102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.001102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.001102 (E_RNA)
where:
Base-Base interactions energy: -110.486
where: short stacking energy: -44.702
Base-Backbone interact. energy: -0.057
local terms energy: -51.458721
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -9.225
flat angles C4'-P-C4' energy: -12.809
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -2.379
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: 6, replica: 3
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -165.675504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.675504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.275856 (E_RNA)
where:
Base-Base interactions energy: -109.747
where: short stacking energy: -46.539
Base-Backbone interact. energy: 2.060
local terms energy: -58.589583
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -7.328
tors. eta vs tors. theta energy: -0.677
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -170.907397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.999121 (E_RNA)
where:
Base-Base interactions energy: -106.247
where: short stacking energy: -46.543
Base-Backbone interact. energy: -0.118
local terms energy: -64.634462
where:
bonds (distance) C4'-P energy: -14.804
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -9.128
tors. eta vs tors. theta energy: -9.357
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: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -163.855926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.855926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.956885 (E_RNA)
where:
Base-Base interactions energy: -107.311
where: short stacking energy: -39.205
Base-Backbone interact. energy: -0.700
local terms energy: -55.945110
where:
bonds (distance) C4'-P energy: -11.232
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -10.093
tors. eta vs tors. theta energy: -1.901
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: 1, replica: 2
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -265.165437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.177823 (E_RNA)
where:
Base-Base interactions energy: -167.826
where: short stacking energy: -84.694
Base-Backbone interact. energy: 0.042
local terms energy: -97.393870
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -20.797
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -27.225
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: 7
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -234.900704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.948207 (E_RNA)
where:
Base-Base interactions energy: -161.079
where: short stacking energy: -71.133
Base-Backbone interact. energy: -0.178
local terms energy: -73.692097
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -13.437
flat angles C4'-P-C4' energy: -18.794
flat angles P-C4'-P energy: -5.790
tors. eta vs tors. theta energy: -17.566
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -206.696953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.696953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.885750 (E_RNA)
where:
Base-Base interactions energy: -135.408
where: short stacking energy: -66.037
Base-Backbone interact. energy: -0.610
local terms energy: -70.867537
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -10.349
tors. eta vs tors. theta energy: -14.617
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -208.646269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.646269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.796249 (E_RNA)
where:
Base-Base interactions energy: -137.238
where: short stacking energy: -63.330
Base-Backbone interact. energy: -0.103
local terms energy: -71.455946
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -13.279
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -18.055
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: 3
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -200.145154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.145154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.262656 (E_RNA)
where:
Base-Base interactions energy: -124.794
where: short stacking energy: -60.874
Base-Backbone interact. energy: -1.056
local terms energy: -74.412272
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -19.602
flat angles C4'-P-C4' energy: -15.982
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -10.740
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: 1
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -155.434946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.434946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.434946 (E_RNA)
where:
Base-Base interactions energy: -97.706
where: short stacking energy: -34.335
Base-Backbone interact. energy: -1.223
local terms energy: -56.505831
where:
bonds (distance) C4'-P energy: -10.500
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -14.665
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -3.950
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: 7, replica: 8
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -181.587409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.587409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.907322 (E_RNA)
where:
Base-Base interactions energy: -110.521
where: short stacking energy: -47.102
Base-Backbone interact. energy: -0.144
local terms energy: -71.242019
where:
bonds (distance) C4'-P energy: -12.420
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -19.528
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -7.206
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -180.637306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.255659 (E_RNA)
where:
Base-Base interactions energy: -121.328
where: short stacking energy: -51.388
Base-Backbone interact. energy: -0.268
local terms energy: -59.659530
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -10.478
flat angles P-C4'-P energy: -8.565
tors. eta vs tors. theta energy: -9.591
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: 2
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -263.041421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.041421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.091198 (E_RNA)
where:
Base-Base interactions energy: -174.339
where: short stacking energy: -84.217
Base-Backbone interact. energy: -0.166
local terms energy: -88.586326
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -9.577
tors. eta vs tors. theta energy: -23.374
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: 6
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -208.721676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.721676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.734853 (E_RNA)
where:
Base-Base interactions energy: -137.138
where: short stacking energy: -60.570
Base-Backbone interact. energy: -0.171
local terms energy: -71.425783
where:
bonds (distance) C4'-P energy: -12.926
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -16.543
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -11.513
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: 7
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -218.823467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.823467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.881727 (E_RNA)
where:
Base-Base interactions energy: -155.922
where: short stacking energy: -59.348
Base-Backbone interact. energy: -0.296
local terms energy: -62.663693
where:
bonds (distance) C4'-P energy: -12.958
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -8.135
tors. eta vs tors. theta energy: -12.115
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -221.534253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.862984 (E_RNA)
where:
Base-Base interactions energy: -146.503
where: short stacking energy: -67.687
Base-Backbone interact. energy: 0.921
local terms energy: -76.280872
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -15.953
flat angles C4'-P-C4' energy: -13.757
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -18.331
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: 3
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -194.102047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.102047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.187917 (E_RNA)
where:
Base-Base interactions energy: -124.874
where: short stacking energy: -54.764
Base-Backbone interact. energy: -0.667
local terms energy: -68.646763
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -14.347
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -9.610
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -189.684864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.684864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.872448 (E_RNA)
where:
Base-Base interactions energy: -122.312
where: short stacking energy: -60.589
Base-Backbone interact. energy: 1.611
local terms energy: -69.171473
where:
bonds (distance) C4'-P energy: -15.131
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -9.218
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -160.216691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.216691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.265279 (E_RNA)
where:
Base-Base interactions energy: -113.726
where: short stacking energy: -47.196
Base-Backbone interact. energy: -0.435
local terms energy: -46.104523
where:
bonds (distance) C4'-P energy: -7.429
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -11.954
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -4.323
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: 8, replica: 4
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -186.582140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.582140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.665804 (E_RNA)
where:
Base-Base interactions energy: -128.475
where: short stacking energy: -55.991
Base-Backbone interact. energy: -0.343
local terms energy: -57.847618
where:
bonds (distance) C4'-P energy: -9.129
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -10.535
flat angles P-C4'-P energy: -8.784
tors. eta vs tors. theta energy: -10.091
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: 2
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -261.540146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.540146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.630253 (E_RNA)
where:
Base-Base interactions energy: -157.893
where: short stacking energy: -77.155
Base-Backbone interact. energy: -0.002
local terms energy: -103.735671
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -22.863
flat angles P-C4'-P energy: -17.031
tors. eta vs tors. theta energy: -24.821
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -212.523034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.523034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.523034 (E_RNA)
where:
Base-Base interactions energy: -140.854
where: short stacking energy: -67.676
Base-Backbone interact. energy: -0.513
local terms energy: -71.156396
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -14.876
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -13.611
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: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -236.534856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.534856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.600137 (E_RNA)
where:
Base-Base interactions energy: -157.367
where: short stacking energy: -68.885
Base-Backbone interact. energy: -0.411
local terms energy: -78.821766
where:
bonds (distance) C4'-P energy: -14.528
bonds (distance) P-C4' energy: -15.758
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -16.638
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -208.889021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.067934 (E_RNA)
where:
Base-Base interactions energy: -142.041
where: short stacking energy: -56.165
Base-Backbone interact. energy: -0.297
local terms energy: -66.730847
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -15.044
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -10.061
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -169.803074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.803074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.841912 (E_RNA)
where:
Base-Base interactions energy: -114.340
where: short stacking energy: -50.902
Base-Backbone interact. energy: -0.246
local terms energy: -55.255722
where:
bonds (distance) C4'-P energy: -11.328
bonds (distance) P-C4' energy: -15.103
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -7.619
tors. eta vs tors. theta energy: -1.728
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -184.424623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.424623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.435365 (E_RNA)
where:
Base-Base interactions energy: -121.605
where: short stacking energy: -49.252
Base-Backbone interact. energy: -0.520
local terms energy: -62.309870
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -11.850
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -8.392
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: 7, replica: 4
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -180.113800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.337337 (E_RNA)
where:
Base-Base interactions energy: -108.946
where: short stacking energy: -48.783
Base-Backbone interact. energy: 0.691
local terms energy: -72.082489
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -16.409
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -9.692
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: 1
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -146.250107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.250107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.264380 (E_RNA)
where:
Base-Base interactions energy: -92.311
where: short stacking energy: -36.093
Base-Backbone interact. energy: -0.567
local terms energy: -53.386138
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -10.414
flat angles P-C4'-P energy: -7.197
tors. eta vs tors. theta energy: -0.610
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: 1, replica: 2
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -263.334656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.334656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.380670 (E_RNA)
where:
Base-Base interactions energy: -170.879
where: short stacking energy: -88.197
Base-Backbone interact. energy: -0.500
local terms energy: -92.001825
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -25.631
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: 5
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -231.918386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.918386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.961588 (E_RNA)
where:
Base-Base interactions energy: -157.753
where: short stacking energy: -69.112
Base-Backbone interact. energy: -0.343
local terms energy: -73.864707
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -18.279
flat angles P-C4'-P energy: -5.759
tors. eta vs tors. theta energy: -16.722
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: 6
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -205.899693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.899693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.923435 (E_RNA)
where:
Base-Base interactions energy: -138.182
where: short stacking energy: -62.114
Base-Backbone interact. energy: -0.101
local terms energy: -67.640909
where:
bonds (distance) C4'-P energy: -17.566
bonds (distance) P-C4' energy: -15.619
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -5.838
tors. eta vs tors. theta energy: -8.305
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: 4, replica: 7
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -217.832676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.832676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.849017 (E_RNA)
where:
Base-Base interactions energy: -146.043
where: short stacking energy: -63.855
Base-Backbone interact. energy: -0.174
local terms energy: -71.632575
where:
bonds (distance) C4'-P energy: -8.715
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -19.013
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -15.353
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: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -176.191122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.191122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.366043 (E_RNA)
where:
Base-Base interactions energy: -119.428
where: short stacking energy: -47.555
Base-Backbone interact. energy: -0.199
local terms energy: -56.738800
where:
bonds (distance) C4'-P energy: -14.088
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -3.002
tors. eta vs tors. theta energy: -8.106
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -175.839773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.094334 (E_RNA)
where:
Base-Base interactions energy: -123.173
where: short stacking energy: -60.728
Base-Backbone interact. energy: -1.099
local terms energy: -51.822500
where:
bonds (distance) C4'-P energy: -9.519
bonds (distance) P-C4' energy: -8.529
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -6.001
tors. eta vs tors. theta energy: -9.055
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -171.486827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.702707 (E_RNA)
where:
Base-Base interactions energy: -111.962
where: short stacking energy: -50.328
Base-Backbone interact. energy: -0.241
local terms energy: -59.499408
where:
bonds (distance) C4'-P energy: -15.620
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -13.768
flat angles P-C4'-P energy: -6.767
tors. eta vs tors. theta energy: -7.619
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: 1
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -142.981657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.981657 (E_RNA)
where:
Base-Base interactions energy: -89.415
where: short stacking energy: -32.437
Base-Backbone interact. energy: -1.042
local terms energy: -52.525305
where:
bonds (distance) C4'-P energy: -18.206
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -14.973
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: 5.611
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: 1, replica: 2
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -263.813427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.813427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.922945 (E_RNA)
where:
Base-Base interactions energy: -169.416
where: short stacking energy: -83.572
Base-Backbone interact. energy: -0.794
local terms energy: -93.713686
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -26.758
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: 394
Temperature: 0.964286
Total energy: -241.482047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.482047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.533563 (E_RNA)
where:
Base-Base interactions energy: -153.035
where: short stacking energy: -66.439
Base-Backbone interact. energy: -0.750
local terms energy: -87.748083
where:
bonds (distance) C4'-P energy: -13.406
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -22.332
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: 7
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -209.017988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.017988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.419574 (E_RNA)
where:
Base-Base interactions energy: -136.937
where: short stacking energy: -66.373
Base-Backbone interact. energy: -0.075
local terms energy: -72.407223
where:
bonds (distance) C4'-P energy: -15.546
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -16.340
flat angles P-C4'-P energy: -8.901
tors. eta vs tors. theta energy: -15.451
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: 6
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -185.647216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.647216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.675354 (E_RNA)
where:
Base-Base interactions energy: -122.892
where: short stacking energy: -46.669
Base-Backbone interact. energy: -0.187
local terms energy: -62.596402
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -10.322
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -7.725
tors. eta vs tors. theta energy: -10.849
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: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -192.242836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.242836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.242836 (E_RNA)
where:
Base-Base interactions energy: -125.280
where: short stacking energy: -53.360
Base-Backbone interact. energy: -0.271
local terms energy: -66.691623
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -13.715
flat angles C4'-P-C4' energy: -16.767
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -5.234
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: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -182.788456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.788456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.788456 (E_RNA)
where:
Base-Base interactions energy: -123.501
where: short stacking energy: -46.402
Base-Backbone interact. energy: -1.101
local terms energy: -58.185871
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -8.879
tors. eta vs tors. theta energy: -4.677
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: 7, replica: 4
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -172.017620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.017620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.030205 (E_RNA)
where:
Base-Base interactions energy: -114.659
where: short stacking energy: -54.695
Base-Backbone interact. energy: 1.486
local terms energy: -58.857168
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -11.034
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -12.297
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: 1
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -147.547070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.547070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.735278 (E_RNA)
where:
Base-Base interactions energy: -106.693
where: short stacking energy: -42.002
Base-Backbone interact. energy: -0.917
local terms energy: -40.125399
where:
bonds (distance) C4'-P energy: -8.368
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -8.627
flat angles P-C4'-P energy: -8.584
tors. eta vs tors. theta energy: 1.324
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: 1, replica: 2
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -268.840874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.840874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.996954 (E_RNA)
where:
Base-Base interactions energy: -173.309
where: short stacking energy: -88.971
Base-Backbone interact. energy: -0.317
local terms energy: -95.371380
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -18.683
flat angles C4'-P-C4' energy: -19.757
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -28.280
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: 5
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -244.421133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.421133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.558666 (E_RNA)
where:
Base-Base interactions energy: -156.982
where: short stacking energy: -79.135
Base-Backbone interact. energy: -0.182
local terms energy: -87.394563
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -15.428
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -24.125
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: 7
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -228.602695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.602695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.602695 (E_RNA)
where:
Base-Base interactions energy: -152.874
where: short stacking energy: -69.242
Base-Backbone interact. energy: -0.313
local terms energy: -75.416132
where:
bonds (distance) C4'-P energy: -13.035
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -16.053
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: 6
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -194.712720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.712720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.735007 (E_RNA)
where:
Base-Base interactions energy: -125.522
where: short stacking energy: -57.049
Base-Backbone interact. energy: -0.663
local terms energy: -68.549798
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -15.050
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -5.815
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -181.028539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.198628 (E_RNA)
where:
Base-Base interactions energy: -113.478
where: short stacking energy: -50.601
Base-Backbone interact. energy: 0.635
local terms energy: -68.355221
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -19.183
flat angles C4'-P-C4' energy: -9.645
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -11.076
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -185.325785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.325785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.692855 (E_RNA)
where:
Base-Base interactions energy: -112.516
where: short stacking energy: -51.305
Base-Backbone interact. energy: -0.412
local terms energy: -72.765316
where:
bonds (distance) C4'-P energy: -18.416
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -7.096
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: 4
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -174.199491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.199491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.226924 (E_RNA)
where:
Base-Base interactions energy: -114.230
where: short stacking energy: -54.219
Base-Backbone interact. energy: -0.399
local terms energy: -59.597513
where:
bonds (distance) C4'-P energy: -13.158
bonds (distance) P-C4' energy: -11.442
flat angles C4'-P-C4' energy: -15.321
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -10.023
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: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -157.027178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.027178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.125070 (E_RNA)
where:
Base-Base interactions energy: -95.189
where: short stacking energy: -40.918
Base-Backbone interact. energy: -0.279
local terms energy: -61.657418
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -8.367
tors. eta vs tors. theta energy: -5.217
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: 2
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -254.122953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.122953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.207920 (E_RNA)
where:
Base-Base interactions energy: -162.951
where: short stacking energy: -78.554
Base-Backbone interact. energy: -0.046
local terms energy: -91.211163
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -19.180
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -23.825
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -259.088815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.124156 (E_RNA)
where:
Base-Base interactions energy: -167.399
where: short stacking energy: -83.897
Base-Backbone interact. energy: -0.274
local terms energy: -91.450333
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -24.574
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: 7
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -233.457332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.457332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.625353 (E_RNA)
where:
Base-Base interactions energy: -157.727
where: short stacking energy: -70.208
Base-Backbone interact. energy: -0.087
local terms energy: -75.811946
where:
bonds (distance) C4'-P energy: -12.640
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -15.667
flat angles P-C4'-P energy: -8.932
tors. eta vs tors. theta energy: -22.038
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: 6
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -198.281585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.281585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.329168 (E_RNA)
where:
Base-Base interactions energy: -130.914
where: short stacking energy: -54.758
Base-Backbone interact. energy: -1.122
local terms energy: -66.293131
where:
bonds (distance) C4'-P energy: -10.764
bonds (distance) P-C4' energy: -11.195
flat angles C4'-P-C4' energy: -18.150
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -13.997
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: 8
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -182.721924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.721924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.042418 (E_RNA)
where:
Base-Base interactions energy: -107.447
where: short stacking energy: -52.687
Base-Backbone interact. energy: -0.292
local terms energy: -75.302950
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -10.492
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -180.048167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.048167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.354749 (E_RNA)
where:
Base-Base interactions energy: -109.200
where: short stacking energy: -54.596
Base-Backbone interact. energy: -0.169
local terms energy: -70.986146
where:
bonds (distance) C4'-P energy: -15.285
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -19.075
flat angles P-C4'-P energy: -10.089
tors. eta vs tors. theta energy: -8.591
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: 396
Temperature: 1.285714
Total energy: -177.919217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.919217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.282785 (E_RNA)
where:
Base-Base interactions energy: -108.372
where: short stacking energy: -50.293
Base-Backbone interact. energy: -0.389
local terms energy: -69.521198
where:
bonds (distance) C4'-P energy: -12.151
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -16.056
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -12.092
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -152.822814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.822814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.954178 (E_RNA)
where:
Base-Base interactions energy: -103.277
where: short stacking energy: -42.400
Base-Backbone interact. energy: -0.301
local terms energy: -49.375926
where:
bonds (distance) C4'-P energy: -11.691
bonds (distance) P-C4' energy: -12.938
flat angles C4'-P-C4' energy: -9.391
flat angles P-C4'-P energy: -9.087
tors. eta vs tors. theta energy: -6.268
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: 1, replica: 2
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -264.433179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.433179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.433179 (E_RNA)
where:
Base-Base interactions energy: -172.640
where: short stacking energy: -86.329
Base-Backbone interact. energy: -0.234
local terms energy: -91.558469
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -19.154
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -22.400
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: 7
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -243.071043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.074474 (E_RNA)
where:
Base-Base interactions energy: -151.623
where: short stacking energy: -75.355
Base-Backbone interact. energy: -0.268
local terms energy: -91.183350
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -21.541
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -234.329576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.329576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.617493 (E_RNA)
where:
Base-Base interactions energy: -153.688
where: short stacking energy: -83.076
Base-Backbone interact. energy: -0.201
local terms energy: -80.729273
where:
bonds (distance) C4'-P energy: -14.850
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -22.206
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: 6
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -196.526137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.526137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.652606 (E_RNA)
where:
Base-Base interactions energy: -125.755
where: short stacking energy: -54.388
Base-Backbone interact. energy: -0.796
local terms energy: -70.101864
where:
bonds (distance) C4'-P energy: -10.939
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -14.576
tors. eta vs tors. theta energy: -8.789
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -183.509955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.509955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.509955 (E_RNA)
where:
Base-Base interactions energy: -109.647
where: short stacking energy: -50.342
Base-Backbone interact. energy: 0.022
local terms energy: -73.884957
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -16.600
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -7.191
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: 6, replica: 4
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -177.714452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.714452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.861659 (E_RNA)
where:
Base-Base interactions energy: -115.430
where: short stacking energy: -57.602
Base-Backbone interact. energy: -0.123
local terms energy: -62.308368
where:
bonds (distance) C4'-P energy: -16.006
bonds (distance) P-C4' energy: -9.734
flat angles C4'-P-C4' energy: -13.958
flat angles P-C4'-P energy: -9.668
tors. eta vs tors. theta energy: -12.943
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: 3
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -176.613206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.613206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.637746 (E_RNA)
where:
Base-Base interactions energy: -116.559
where: short stacking energy: -49.616
Base-Backbone interact. energy: -0.167
local terms energy: -59.911383
where:
bonds (distance) C4'-P energy: -11.360
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -14.574
flat angles P-C4'-P energy: -6.393
tors. eta vs tors. theta energy: -9.002
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -151.243457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.243457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.654412 (E_RNA)
where:
Base-Base interactions energy: -93.680
where: short stacking energy: -40.361
Base-Backbone interact. energy: 1.228
local terms energy: -59.201860
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -17.038
flat angles P-C4'-P energy: -5.195
tors. eta vs tors. theta energy: -2.887
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: 1, replica: 2
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -254.498222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.498222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.499599 (E_RNA)
where:
Base-Base interactions energy: -163.242
where: short stacking energy: -84.690
Base-Backbone interact. energy: -0.039
local terms energy: -91.218425
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -15.892
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 0.001 (S_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: 398
Temperature: 0.964286
Total energy: -240.068662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.068662 (E_RNA)
where:
Base-Base interactions energy: -151.529
where: short stacking energy: -80.011
Base-Backbone interact. energy: -0.103
local terms energy: -88.436519
where:
bonds (distance) C4'-P energy: -15.203
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -18.076
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -22.011
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: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -237.717531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.841597 (E_RNA)
where:
Base-Base interactions energy: -156.642
where: short stacking energy: -80.366
Base-Backbone interact. energy: -0.342
local terms energy: -80.857447
where:
bonds (distance) C4'-P energy: -16.038
bonds (distance) P-C4' energy: -13.198
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -26.529
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -202.992585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.992585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.088725 (E_RNA)
where:
Base-Base interactions energy: -135.284
where: short stacking energy: -63.367
Base-Backbone interact. energy: -0.169
local terms energy: -67.635848
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -12.657
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -191.066174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.066174 (E_RNA)
where:
Base-Base interactions energy: -128.970
where: short stacking energy: -52.669
Base-Backbone interact. energy: -0.773
local terms energy: -61.322973
where:
bonds (distance) C4'-P energy: -15.094
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -15.126
flat angles P-C4'-P energy: -8.138
tors. eta vs tors. theta energy: -6.982
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: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -165.170449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.170449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.216705 (E_RNA)
where:
Base-Base interactions energy: -108.076
where: short stacking energy: -45.174
Base-Backbone interact. energy: -0.349
local terms energy: -56.792495
where:
bonds (distance) C4'-P energy: -17.421
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -2.712
tors. eta vs tors. theta energy: -3.572
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: 7, replica: 3
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -174.724559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.724559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.786461 (E_RNA)
where:
Base-Base interactions energy: -116.827
where: short stacking energy: -48.871
Base-Backbone interact. energy: -0.236
local terms energy: -57.723255
where:
bonds (distance) C4'-P energy: -13.505
bonds (distance) P-C4' energy: -13.437
flat angles C4'-P-C4' energy: -13.159
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -7.166
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: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -160.999060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.999060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.052037 (E_RNA)
where:
Base-Base interactions energy: -104.781
where: short stacking energy: -42.080
Base-Backbone interact. energy: 0.580
local terms energy: -56.850467
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -13.188
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -9.499
tors. eta vs tors. theta energy: -5.089
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: 1, replica: 2
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -255.830809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.830809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.994627 (E_RNA)
where:
Base-Base interactions energy: -172.563
where: short stacking energy: -86.900
Base-Backbone interact. energy: -0.453
local terms energy: -82.978493
where:
bonds (distance) C4'-P energy: -10.033
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -18.054
flat angles P-C4'-P energy: -10.512
tors. eta vs tors. theta energy: -23.391
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -250.076402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.076402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.207211 (E_RNA)
where:
Base-Base interactions energy: -159.339
where: short stacking energy: -81.670
Base-Backbone interact. energy: -0.007
local terms energy: -90.861145
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -25.802
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: 399
Temperature: 1.028571
Total energy: -238.255019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.255019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.321980 (E_RNA)
where:
Base-Base interactions energy: -162.093
where: short stacking energy: -83.881
Base-Backbone interact. energy: -0.001
local terms energy: -76.227814
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -8.660
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -5.884
tors. eta vs tors. theta energy: -24.687
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -199.602166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.602166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.846431 (E_RNA)
where:
Base-Base interactions energy: -138.796
where: short stacking energy: -67.115
Base-Backbone interact. energy: -0.318
local terms energy: -60.733226
where:
bonds (distance) C4'-P energy: -8.613
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -15.089
flat angles P-C4'-P energy: -12.620
tors. eta vs tors. theta energy: -8.301
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: 4
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -182.271887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.271887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.384256 (E_RNA)
where:
Base-Base interactions energy: -128.249
where: short stacking energy: -58.165
Base-Backbone interact. energy: -0.737
local terms energy: -53.398323
where:
bonds (distance) C4'-P energy: -11.278
bonds (distance) P-C4' energy: -9.991
flat angles C4'-P-C4' energy: -10.073
flat angles P-C4'-P energy: -10.983
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -198.202273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.202273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.238421 (E_RNA)
where:
Base-Base interactions energy: -117.441
where: short stacking energy: -50.023
Base-Backbone interact. energy: -0.569
local terms energy: -80.229265
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -16.813
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -14.141
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: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -176.246640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.246640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.487778 (E_RNA)
where:
Base-Base interactions energy: -111.434
where: short stacking energy: -50.684
Base-Backbone interact. energy: -0.144
local terms energy: -64.909467
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -6.724
tors. eta vs tors. theta energy: -8.923
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: 1
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -154.228459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.228459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.239731 (E_RNA)
where:
Base-Base interactions energy: -94.128
where: short stacking energy: -36.226
Base-Backbone interact. energy: -0.378
local terms energy: -59.734401
where:
bonds (distance) C4'-P energy: -9.820
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -4.785
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: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -262.289005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.289005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.357839 (E_RNA)
where:
Base-Base interactions energy: -166.107
where: short stacking energy: -86.435
Base-Backbone interact. energy: -0.039
local terms energy: -96.211890
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -24.288
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -238.744850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.756948 (E_RNA)
where:
Base-Base interactions energy: -146.477
where: short stacking energy: -79.539
Base-Backbone interact. energy: -0.009
local terms energy: -92.270401
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -20.578
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -221.848132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.848132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.872851 (E_RNA)
where:
Base-Base interactions energy: -141.811
where: short stacking energy: -61.153
Base-Backbone interact. energy: -0.013
local terms energy: -80.048286
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -19.690
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: 4, replica: 6
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -199.654546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.654546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.763148 (E_RNA)
where:
Base-Base interactions energy: -133.843
where: short stacking energy: -54.207
Base-Backbone interact. energy: 1.003
local terms energy: -66.922946
where:
bonds (distance) C4'-P energy: -14.279
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -13.697
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -7.744
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -190.626100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.626100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.712821 (E_RNA)
where:
Base-Base interactions energy: -119.682
where: short stacking energy: -51.163
Base-Backbone interact. energy: -0.159
local terms energy: -70.871526
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -18.768
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -9.842
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: 6, replica: 4
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -190.542875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.542875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.664600 (E_RNA)
where:
Base-Base interactions energy: -129.766
where: short stacking energy: -56.809
Base-Backbone interact. energy: -0.260
local terms energy: -60.638756
where:
bonds (distance) C4'-P energy: -12.814
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -4.545
tors. eta vs tors. theta energy: -10.957
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -170.488350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.488350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.718356 (E_RNA)
where:
Base-Base interactions energy: -101.541
where: short stacking energy: -51.038
Base-Backbone interact. energy: 2.209
local terms energy: -71.386526
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -14.895
flat angles C4'-P-C4' energy: -15.514
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -10.111
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: 8
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -160.104406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.104406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.127864 (E_RNA)
where:
Base-Base interactions energy: -99.686
where: short stacking energy: -39.492
Base-Backbone interact. energy: -0.958
local terms energy: -59.483186
where:
bonds (distance) C4'-P energy: -12.916
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -15.272
flat angles P-C4'-P energy: -7.557
tors. eta vs tors. theta energy: -8.122
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: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -258.076448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.103683 (E_RNA)
where:
Base-Base interactions energy: -171.240
where: short stacking energy: -87.150
Base-Backbone interact. energy: -0.640
local terms energy: -86.223908
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -13.846
flat angles C4'-P-C4' energy: -16.888
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -25.496
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: 401
Temperature: 0.964286
Total energy: -252.665459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.665459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.666484 (E_RNA)
where:
Base-Base interactions energy: -166.604
where: short stacking energy: -87.587
Base-Backbone interact. energy: -0.505
local terms energy: -85.558220
where:
bonds (distance) C4'-P energy: -13.819
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -23.598
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -227.621011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.621011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.704886 (E_RNA)
where:
Base-Base interactions energy: -146.413
where: short stacking energy: -66.093
Base-Backbone interact. energy: -0.121
local terms energy: -81.169954
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -205.664107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.664107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.691567 (E_RNA)
where:
Base-Base interactions energy: -130.017
where: short stacking energy: -57.449
Base-Backbone interact. energy: -0.216
local terms energy: -75.458470
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: -10.245
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -184.159408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.159408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.190580 (E_RNA)
where:
Base-Base interactions energy: -120.669
where: short stacking energy: -48.758
Base-Backbone interact. energy: -0.273
local terms energy: -63.248638
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -13.887
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -5.061
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: 6, replica: 4
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -178.405246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.504782 (E_RNA)
where:
Base-Base interactions energy: -112.241
where: short stacking energy: -54.331
Base-Backbone interact. energy: -0.672
local terms energy: -65.591582
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -16.837
flat angles C4'-P-C4' energy: -10.873
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -8.913
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -175.690505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.928677 (E_RNA)
where:
Base-Base interactions energy: -107.302
where: short stacking energy: -48.025
Base-Backbone interact. energy: 0.382
local terms energy: -69.008789
where:
bonds (distance) C4'-P energy: -16.837
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -3.144
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: 8, replica: 8
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -165.152264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.152264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.164898 (E_RNA)
where:
Base-Base interactions energy: -101.162
where: short stacking energy: -41.163
Base-Backbone interact. energy: -0.155
local terms energy: -63.847185
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -18.521
flat angles C4'-P-C4' energy: -14.635
flat angles P-C4'-P energy: -8.461
tors. eta vs tors. theta energy: -5.640
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: 1, replica: 5
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -249.561516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.688236 (E_RNA)
where:
Base-Base interactions energy: -161.790
where: short stacking energy: -81.925
Base-Backbone interact. energy: -0.089
local terms energy: -87.808723
where:
bonds (distance) C4'-P energy: -14.222
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -13.474
tors. eta vs tors. theta energy: -24.919
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: 2
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -260.269879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.269879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.326744 (E_RNA)
where:
Base-Base interactions energy: -166.491
where: short stacking energy: -90.858
Base-Backbone interact. energy: -0.000
local terms energy: -93.835648
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -19.860
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -24.260
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -217.238601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.266122 (E_RNA)
where:
Base-Base interactions energy: -143.187
where: short stacking energy: -68.072
Base-Backbone interact. energy: -0.489
local terms energy: -73.590108
where:
bonds (distance) C4'-P energy: -14.338
bonds (distance) P-C4' energy: -11.825
flat angles C4'-P-C4' energy: -15.860
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -17.821
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -211.575066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.575066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.592918 (E_RNA)
where:
Base-Base interactions energy: -138.104
where: short stacking energy: -61.167
Base-Backbone interact. energy: -0.823
local terms energy: -72.665237
where:
bonds (distance) C4'-P energy: -14.916
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -7.496
tors. eta vs tors. theta energy: -16.166
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -190.614665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.614665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.614665 (E_RNA)
where:
Base-Base interactions energy: -129.659
where: short stacking energy: -62.898
Base-Backbone interact. energy: -0.053
local terms energy: -60.902568
where:
bonds (distance) C4'-P energy: -7.783
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -9.343
tors. eta vs tors. theta energy: -9.440
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: 6, replica: 6
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -196.823040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.823040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.873800 (E_RNA)
where:
Base-Base interactions energy: -134.193
where: short stacking energy: -62.974
Base-Backbone interact. energy: 0.256
local terms energy: -62.937036
where:
bonds (distance) C4'-P energy: -7.701
bonds (distance) P-C4' energy: -13.613
flat angles C4'-P-C4' energy: -19.744
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -11.473
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: 7, replica: 8
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -172.831200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.831200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.862048 (E_RNA)
where:
Base-Base interactions energy: -106.385
where: short stacking energy: -45.373
Base-Backbone interact. energy: -0.423
local terms energy: -66.053340
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -20.056
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -0.780
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: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -164.637899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.637899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.729634 (E_RNA)
where:
Base-Base interactions energy: -116.060
where: short stacking energy: -47.295
Base-Backbone interact. energy: -0.227
local terms energy: -48.442600
where:
bonds (distance) C4'-P energy: -9.969
bonds (distance) P-C4' energy: -13.554
flat angles C4'-P-C4' energy: -3.737
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -7.394
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -236.223082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.223082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.233007 (E_RNA)
where:
Base-Base interactions energy: -160.278
where: short stacking energy: -77.772
Base-Backbone interact. energy: 0.691
local terms energy: -76.645643
where:
bonds (distance) C4'-P energy: -12.566
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -19.473
flat angles P-C4'-P energy: -10.686
tors. eta vs tors. theta energy: -17.341
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: 2, replica: 2
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -244.085448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.085448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.187625 (E_RNA)
where:
Base-Base interactions energy: -150.998
where: short stacking energy: -74.797
Base-Backbone interact. energy: -0.676
local terms energy: -92.514141
where:
bonds (distance) C4'-P energy: -19.167
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -23.671
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: 7
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -220.464607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.464607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.492762 (E_RNA)
where:
Base-Base interactions energy: -140.787
where: short stacking energy: -64.923
Base-Backbone interact. energy: -0.487
local terms energy: -79.219017
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -14.047
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -5.470
tors. eta vs tors. theta energy: -20.900
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -197.651778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.691184 (E_RNA)
where:
Base-Base interactions energy: -132.675
where: short stacking energy: -52.363
Base-Backbone interact. energy: -0.183
local terms energy: -64.833017
where:
bonds (distance) C4'-P energy: -12.363
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -9.980
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -205.263111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.492192 (E_RNA)
where:
Base-Base interactions energy: -147.049
where: short stacking energy: -64.371
Base-Backbone interact. energy: 0.766
local terms energy: -59.208977
where:
bonds (distance) C4'-P energy: -12.023
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -11.333
flat angles P-C4'-P energy: -6.292
tors. eta vs tors. theta energy: -13.336
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -183.681050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.681050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.798932 (E_RNA)
where:
Base-Base interactions energy: -122.950
where: short stacking energy: -45.834
Base-Backbone interact. energy: -1.332
local terms energy: -59.517417
where:
bonds (distance) C4'-P energy: -14.102
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -2.483
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -164.664545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.758891 (E_RNA)
where:
Base-Base interactions energy: -106.668
where: short stacking energy: -43.477
Base-Backbone interact. energy: -0.163
local terms energy: -57.927881
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -10.984
tors. eta vs tors. theta energy: -4.076
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: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -150.208267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.208267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.725227 (E_RNA)
where:
Base-Base interactions energy: -98.937
where: short stacking energy: -34.796
Base-Backbone interact. energy: 0.199
local terms energy: -51.987118
where:
bonds (distance) C4'-P energy: -7.724
bonds (distance) P-C4' energy: -14.813
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -1.897
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -232.729975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.729975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.930692 (E_RNA)
where:
Base-Base interactions energy: -153.585
where: short stacking energy: -75.413
Base-Backbone interact. energy: -0.232
local terms energy: -79.114031
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -20.489
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -16.009
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: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -249.966150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.966150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.969019 (E_RNA)
where:
Base-Base interactions energy: -159.802
where: short stacking energy: -86.639
Base-Backbone interact. energy: -0.060
local terms energy: -90.107066
where:
bonds (distance) C4'-P energy: -19.504
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -24.527
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -225.467818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.467818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.481814 (E_RNA)
where:
Base-Base interactions energy: -148.798
where: short stacking energy: -71.083
Base-Backbone interact. energy: 0.043
local terms energy: -76.726076
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -7.580
tors. eta vs tors. theta energy: -17.977
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: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -188.399254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.535808 (E_RNA)
where:
Base-Base interactions energy: -128.241
where: short stacking energy: -52.421
Base-Backbone interact. energy: -0.629
local terms energy: -59.665606
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -13.823
flat angles C4'-P-C4' energy: -12.683
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -6.145
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -219.473189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.473189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.551874 (E_RNA)
where:
Base-Base interactions energy: -134.288
where: short stacking energy: -57.418
Base-Backbone interact. energy: -0.018
local terms energy: -85.245385
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -20.229
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -18.163
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: 6
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -181.265891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.265891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.401140 (E_RNA)
where:
Base-Base interactions energy: -119.720
where: short stacking energy: -52.549
Base-Backbone interact. energy: -0.848
local terms energy: -60.832911
where:
bonds (distance) C4'-P energy: -14.101
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -15.901
flat angles P-C4'-P energy: -2.581
tors. eta vs tors. theta energy: -11.090
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: 1
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -185.462406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.462406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.535841 (E_RNA)
where:
Base-Base interactions energy: -112.596
where: short stacking energy: -48.178
Base-Backbone interact. energy: -0.297
local terms energy: -72.642517
where:
bonds (distance) C4'-P energy: -15.178
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -7.826
tors. eta vs tors. theta energy: -12.969
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: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -151.199551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.199551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.199551 (E_RNA)
where:
Base-Base interactions energy: -95.005
where: short stacking energy: -41.484
Base-Backbone interact. energy: -0.410
local terms energy: -55.784139
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -12.948
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -5.996
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: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -234.655790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.655790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.774096 (E_RNA)
where:
Base-Base interactions energy: -151.267
where: short stacking energy: -62.565
Base-Backbone interact. energy: -0.076
local terms energy: -83.431409
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -17.008
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -16.944
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -236.989474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.314966 (E_RNA)
where:
Base-Base interactions energy: -155.568
where: short stacking energy: -68.138
Base-Backbone interact. energy: 0.319
local terms energy: -82.066263
where:
bonds (distance) C4'-P energy: -14.011
bonds (distance) P-C4' energy: -15.995
flat angles C4'-P-C4' energy: -18.340
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -19.823
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: 405
Temperature: 1.028571
Total energy: -247.411401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.411401 (E_RNA)
where:
Base-Base interactions energy: -156.717
where: short stacking energy: -79.004
Base-Backbone interact. energy: -0.005
local terms energy: -90.689417
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -18.348
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -22.339
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: 3
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -207.408117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.408117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.622103 (E_RNA)
where:
Base-Base interactions energy: -125.088
where: short stacking energy: -56.558
Base-Backbone interact. energy: -0.589
local terms energy: -81.945243
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -14.841
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: 4
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -185.730111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.163521 (E_RNA)
where:
Base-Base interactions energy: -116.169
where: short stacking energy: -52.360
Base-Backbone interact. energy: 0.394
local terms energy: -70.387630
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -13.632
flat angles P-C4'-P energy: -7.635
tors. eta vs tors. theta energy: -13.062
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -184.293469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.293469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.625146 (E_RNA)
where:
Base-Base interactions energy: -119.786
where: short stacking energy: -58.618
Base-Backbone interact. energy: -0.030
local terms energy: -64.809066
where:
bonds (distance) C4'-P energy: -13.132
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -14.489
flat angles P-C4'-P energy: -3.598
tors. eta vs tors. theta energy: -16.737
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -172.612582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.612582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.627040 (E_RNA)
where:
Base-Base interactions energy: -111.278
where: short stacking energy: -45.409
Base-Backbone interact. energy: -0.088
local terms energy: -61.260609
where:
bonds (distance) C4'-P energy: -10.805
bonds (distance) P-C4' energy: -13.662
flat angles C4'-P-C4' energy: -15.929
flat angles P-C4'-P energy: -12.482
tors. eta vs tors. theta energy: -8.383
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: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -168.554780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.554780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.630558 (E_RNA)
where:
Base-Base interactions energy: -112.558
where: short stacking energy: -44.959
Base-Backbone interact. energy: -0.235
local terms energy: -55.837773
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -13.046
flat angles C4'-P-C4' energy: -12.507
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -4.548
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: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -244.353533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.353533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.376635 (E_RNA)
where:
Base-Base interactions energy: -160.940
where: short stacking energy: -69.251
Base-Backbone interact. energy: 0.664
local terms energy: -84.100728
where:
bonds (distance) C4'-P energy: -15.976
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -17.730
flat angles P-C4'-P energy: -11.926
tors. eta vs tors. theta energy: -19.512
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: 2
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -229.327078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.327078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.548934 (E_RNA)
where:
Base-Base interactions energy: -151.582
where: short stacking energy: -69.746
Base-Backbone interact. energy: -0.752
local terms energy: -77.214813
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -13.632
flat angles C4'-P-C4' energy: -16.758
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -18.172
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: 5
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -225.786135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.848225 (E_RNA)
where:
Base-Base interactions energy: -148.397
where: short stacking energy: -68.730
Base-Backbone interact. energy: -0.103
local terms energy: -77.348102
where:
bonds (distance) C4'-P energy: -14.375
bonds (distance) P-C4' energy: -13.599
flat angles C4'-P-C4' energy: -17.019
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -20.227
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -204.486204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.486204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.521378 (E_RNA)
where:
Base-Base interactions energy: -136.442
where: short stacking energy: -66.473
Base-Backbone interact. energy: -0.212
local terms energy: -67.867135
where:
bonds (distance) C4'-P energy: -14.465
bonds (distance) P-C4' energy: -14.420
flat angles C4'-P-C4' energy: -12.818
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -15.468
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: 5, replica: 6
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -182.519849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.519849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.356122 (E_RNA)
where:
Base-Base interactions energy: -114.028
where: short stacking energy: -58.136
Base-Backbone interact. energy: -0.265
local terms energy: -69.062882
where:
bonds (distance) C4'-P energy: -18.903
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -12.571
flat angles P-C4'-P energy: -12.065
tors. eta vs tors. theta energy: -9.636
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -157.844298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.844298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.277269 (E_RNA)
where:
Base-Base interactions energy: -96.919
where: short stacking energy: -40.844
Base-Backbone interact. energy: -0.382
local terms energy: -60.975571
where:
bonds (distance) C4'-P energy: -14.712
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -9.801
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: -6.519
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -166.801732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.801732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.941968 (E_RNA)
where:
Base-Base interactions energy: -111.567
where: short stacking energy: -41.841
Base-Backbone interact. energy: -1.086
local terms energy: -54.289020
where:
bonds (distance) C4'-P energy: -10.174
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -16.681
flat angles P-C4'-P energy: -5.228
tors. eta vs tors. theta energy: -6.373
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -148.101481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.101481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.101481 (E_RNA)
where:
Base-Base interactions energy: -101.466
where: short stacking energy: -37.712
Base-Backbone interact. energy: -0.347
local terms energy: -46.288435
where:
bonds (distance) C4'-P energy: -13.150
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -9.246
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -0.441
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: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -244.893628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.914721 (E_RNA)
where:
Base-Base interactions energy: -165.153
where: short stacking energy: -81.895
Base-Backbone interact. energy: -0.096
local terms energy: -79.665097
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -12.137
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -10.450
tors. eta vs tors. theta energy: -19.450
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -254.718442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.718442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.806151 (E_RNA)
where:
Base-Base interactions energy: -162.546
where: short stacking energy: -81.673
Base-Backbone interact. energy: -2.948
local terms energy: -89.312093
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -25.405
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: 407
Temperature: 1.028571
Total energy: -235.892130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.208224 (E_RNA)
where:
Base-Base interactions energy: -154.894
where: short stacking energy: -81.977
Base-Backbone interact. energy: -0.777
local terms energy: -80.536586
where:
bonds (distance) C4'-P energy: -11.966
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -13.191
tors. eta vs tors. theta energy: -19.281
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -212.406275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.406275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.427858 (E_RNA)
where:
Base-Base interactions energy: -141.398
where: short stacking energy: -60.542
Base-Backbone interact. energy: -0.257
local terms energy: -70.772989
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -15.058
flat angles C4'-P-C4' energy: -13.325
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -12.216
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -185.583008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.583008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.786150 (E_RNA)
where:
Base-Base interactions energy: -115.157
where: short stacking energy: -54.862
Base-Backbone interact. energy: -0.015
local terms energy: -70.614302
where:
bonds (distance) C4'-P energy: -15.590
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -15.140
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -9.029
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -183.646187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.646187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.737764 (E_RNA)
where:
Base-Base interactions energy: -111.875
where: short stacking energy: -51.957
Base-Backbone interact. energy: 0.762
local terms energy: -72.625423
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -17.506
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -13.571
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -176.624120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.624120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.046748 (E_RNA)
where:
Base-Base interactions energy: -117.997
where: short stacking energy: -44.104
Base-Backbone interact. energy: -0.228
local terms energy: -58.821228
where:
bonds (distance) C4'-P energy: -10.699
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -12.061
flat angles P-C4'-P energy: -8.198
tors. eta vs tors. theta energy: -8.747
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: 8, replica: 8
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -141.057508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.057508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.096021 (E_RNA)
where:
Base-Base interactions energy: -99.826
where: short stacking energy: -43.667
Base-Backbone interact. energy: -0.297
local terms energy: -40.973516
where:
bonds (distance) C4'-P energy: -10.898
bonds (distance) P-C4' energy: -11.330
flat angles C4'-P-C4' energy: -13.882
flat angles P-C4'-P energy: -2.109
tors. eta vs tors. theta energy: -2.754
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -257.160034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.160034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.206254 (E_RNA)
where:
Base-Base interactions energy: -166.819
where: short stacking energy: -81.846
Base-Backbone interact. energy: -0.974
local terms energy: -89.413666
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -14.558
flat angles C4'-P-C4' energy: -18.048
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -23.162
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: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -241.945916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.945916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.035346 (E_RNA)
where:
Base-Base interactions energy: -161.807
where: short stacking energy: -82.902
Base-Backbone interact. energy: -0.498
local terms energy: -79.730425
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -12.695
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -24.689
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: 2
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -212.740702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.740702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.740702 (E_RNA)
where:
Base-Base interactions energy: -133.556
where: short stacking energy: -63.666
Base-Backbone interact. energy: -0.011
local terms energy: -79.173283
where:
bonds (distance) C4'-P energy: -11.232
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -18.856
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -19.672
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: 3
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -209.437204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.437204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.442397 (E_RNA)
where:
Base-Base interactions energy: -133.356
where: short stacking energy: -58.952
Base-Backbone interact. energy: -0.095
local terms energy: -75.990796
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -13.549
flat angles C4'-P-C4' energy: -14.728
flat angles P-C4'-P energy: -10.533
tors. eta vs tors. theta energy: -20.397
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -172.984090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.984090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.002146 (E_RNA)
where:
Base-Base interactions energy: -111.970
where: short stacking energy: -48.125
Base-Backbone interact. energy: -0.246
local terms energy: -60.786504
where:
bonds (distance) C4'-P energy: -11.024
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -1.978
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -198.112566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.128881 (E_RNA)
where:
Base-Base interactions energy: -127.024
where: short stacking energy: -61.422
Base-Backbone interact. energy: -0.723
local terms energy: -70.381774
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -14.206
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: -14.364
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: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -169.633807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.633807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.062071 (E_RNA)
where:
Base-Base interactions energy: -105.465
where: short stacking energy: -47.265
Base-Backbone interact. energy: -0.492
local terms energy: -64.104795
where:
bonds (distance) C4'-P energy: -8.823
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -8.658
tors. eta vs tors. theta energy: -8.738
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -171.048319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.048319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.110246 (E_RNA)
where:
Base-Base interactions energy: -116.475
where: short stacking energy: -45.720
Base-Backbone interact. energy: -0.902
local terms energy: -53.733057
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -12.057
flat angles C4'-P-C4' energy: -12.184
flat angles P-C4'-P energy: -5.916
tors. eta vs tors. theta energy: -9.564
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: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -257.740067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.740067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.769513 (E_RNA)
where:
Base-Base interactions energy: -169.112
where: short stacking energy: -83.648
Base-Backbone interact. energy: -0.017
local terms energy: -88.641077
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -10.165
flat angles C4'-P-C4' energy: -20.977
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -23.973
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -259.077300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.242576 (E_RNA)
where:
Base-Base interactions energy: -166.746
where: short stacking energy: -86.172
Base-Backbone interact. energy: -0.001
local terms energy: -92.495409
where:
bonds (distance) C4'-P energy: -12.564
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -26.803
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: 409
Temperature: 1.028571
Total energy: -211.716588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.716588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.727794 (E_RNA)
where:
Base-Base interactions energy: -139.521
where: short stacking energy: -54.884
Base-Backbone interact. energy: -0.658
local terms energy: -71.548728
where:
bonds (distance) C4'-P energy: -11.725
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -9.626
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: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -204.337607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.337607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.440818 (E_RNA)
where:
Base-Base interactions energy: -134.145
where: short stacking energy: -65.803
Base-Backbone interact. energy: -0.126
local terms energy: -70.169670
where:
bonds (distance) C4'-P energy: -12.088
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -14.371
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -14.017
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: 1
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -165.502045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.502045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.589816 (E_RNA)
where:
Base-Base interactions energy: -106.276
where: short stacking energy: -46.059
Base-Backbone interact. energy: -0.405
local terms energy: -58.908789
where:
bonds (distance) C4'-P energy: -13.024
bonds (distance) P-C4' energy: -9.149
flat angles C4'-P-C4' energy: -20.624
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -5.543
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -170.022405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.022405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.254096 (E_RNA)
where:
Base-Base interactions energy: -119.367
where: short stacking energy: -44.899
Base-Backbone interact. energy: -0.548
local terms energy: -50.338752
where:
bonds (distance) C4'-P energy: -11.761
bonds (distance) P-C4' energy: -12.312
flat angles C4'-P-C4' energy: -16.850
flat angles P-C4'-P energy: -4.822
tors. eta vs tors. theta energy: -4.592
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -174.232446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.232446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.384770 (E_RNA)
where:
Base-Base interactions energy: -110.395
where: short stacking energy: -48.636
Base-Backbone interact. energy: 4.032
local terms energy: -68.021573
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -17.175
flat angles C4'-P-C4' energy: -18.900
flat angles P-C4'-P energy: -9.979
tors. eta vs tors. theta energy: -4.455
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: 4
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -163.253185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.253185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.313296 (E_RNA)
where:
Base-Base interactions energy: -104.592
where: short stacking energy: -39.872
Base-Backbone interact. energy: -0.134
local terms energy: -58.587224
where:
bonds (distance) C4'-P energy: -15.104
bonds (distance) P-C4' energy: -11.134
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -7.806
tors. eta vs tors. theta energy: -6.221
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: 1, replica: 7
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -256.353356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.353356 (E_RNA)
where:
Base-Base interactions energy: -161.897
where: short stacking energy: -76.641
Base-Backbone interact. energy: -0.498
local terms energy: -93.959052
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -20.250
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -21.868
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: 5
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -237.880595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.880595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.929785 (E_RNA)
where:
Base-Base interactions energy: -153.940
where: short stacking energy: -76.368
Base-Backbone interact. energy: 1.398
local terms energy: -85.387632
where:
bonds (distance) C4'-P energy: -12.987
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -22.044
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -218.232574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.232574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.252560 (E_RNA)
where:
Base-Base interactions energy: -142.100
where: short stacking energy: -62.603
Base-Backbone interact. energy: -0.471
local terms energy: -75.682050
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -17.008
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -11.517
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -231.795816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.795816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.007766 (E_RNA)
where:
Base-Base interactions energy: -149.042
where: short stacking energy: -75.239
Base-Backbone interact. energy: -0.005
local terms energy: -82.960864
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -15.659
flat angles C4'-P-C4' energy: -18.809
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -21.460
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -187.293428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.293428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.385572 (E_RNA)
where:
Base-Base interactions energy: -116.662
where: short stacking energy: -47.428
Base-Backbone interact. energy: -0.297
local terms energy: -70.426484
where:
bonds (distance) C4'-P energy: -12.523
bonds (distance) P-C4' energy: -16.210
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -10.643
tors. eta vs tors. theta energy: -11.588
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: 1
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -165.359213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.553820 (E_RNA)
where:
Base-Base interactions energy: -106.556
where: short stacking energy: -47.635
Base-Backbone interact. energy: -0.040
local terms energy: -58.957696
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -12.879
flat angles P-C4'-P energy: -6.901
tors. eta vs tors. theta energy: -4.677
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: 6
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -191.660556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.660556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.660556 (E_RNA)
where:
Base-Base interactions energy: -127.081
where: short stacking energy: -56.622
Base-Backbone interact. energy: -0.172
local terms energy: -64.407277
where:
bonds (distance) C4'-P energy: -14.711
bonds (distance) P-C4' energy: -11.507
flat angles C4'-P-C4' energy: -15.347
flat angles P-C4'-P energy: -11.894
tors. eta vs tors. theta energy: -10.950
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: 8, replica: 4
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -155.772659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.772659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.772659 (E_RNA)
where:
Base-Base interactions energy: -102.927
where: short stacking energy: -43.652
Base-Backbone interact. energy: -0.184
local terms energy: -52.662091
where:
bonds (distance) C4'-P energy: -6.785
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -12.253
flat angles P-C4'-P energy: -9.178
tors. eta vs tors. theta energy: -8.159
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: 1, replica: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -252.307069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.307069 (E_RNA)
where:
Base-Base interactions energy: -159.405
where: short stacking energy: -76.208
Base-Backbone interact. energy: 1.100
local terms energy: -94.001710
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -21.964
flat angles P-C4'-P energy: -15.502
tors. eta vs tors. theta energy: -22.575
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: 2
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -227.281587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.281587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.409756 (E_RNA)
where:
Base-Base interactions energy: -150.608
where: short stacking energy: -69.706
Base-Backbone interact. energy: -0.653
local terms energy: -76.149046
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -10.545
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -14.186
tors. eta vs tors. theta energy: -16.366
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -244.335627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.335627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.675794 (E_RNA)
where:
Base-Base interactions energy: -156.991
where: short stacking energy: -81.462
Base-Backbone interact. energy: -0.161
local terms energy: -87.523744
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -19.758
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -211.518801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.518801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.652541 (E_RNA)
where:
Base-Base interactions energy: -136.589
where: short stacking energy: -61.040
Base-Backbone interact. energy: -0.084
local terms energy: -74.980003
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -12.404
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -184.146379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.146379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.182497 (E_RNA)
where:
Base-Base interactions energy: -123.879
where: short stacking energy: -52.994
Base-Backbone interact. energy: -0.648
local terms energy: -59.654780
where:
bonds (distance) C4'-P energy: -12.566
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -17.748
flat angles P-C4'-P energy: 1.699
tors. eta vs tors. theta energy: -10.459
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: 6
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -182.668921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.668921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.760173 (E_RNA)
where:
Base-Base interactions energy: -124.457
where: short stacking energy: -60.305
Base-Backbone interact. energy: -0.311
local terms energy: -57.992437
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -10.913
flat angles C4'-P-C4' energy: -11.471
flat angles P-C4'-P energy: -6.081
tors. eta vs tors. theta energy: -12.060
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -180.801502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.801502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.985826 (E_RNA)
where:
Base-Base interactions energy: -118.505
where: short stacking energy: -62.544
Base-Backbone interact. energy: -0.073
local terms energy: -62.408032
where:
bonds (distance) C4'-P energy: -11.213
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -13.046
flat angles P-C4'-P energy: -8.128
tors. eta vs tors. theta energy: -13.089
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -161.213794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.213794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.436818 (E_RNA)
where:
Base-Base interactions energy: -105.392
where: short stacking energy: -46.316
Base-Backbone interact. energy: 0.108
local terms energy: -56.153134
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -12.783
flat angles C4'-P-C4' energy: -12.572
flat angles P-C4'-P energy: -4.169
tors. eta vs tors. theta energy: -10.798
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: 412
Temperature: 0.900000
Total energy: -246.519521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.519521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.903215 (E_RNA)
where:
Base-Base interactions energy: -157.176
where: short stacking energy: -78.874
Base-Backbone interact. energy: -0.008
local terms energy: -89.719492
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -17.394
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -24.091
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -221.302765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.302765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.471469 (E_RNA)
where:
Base-Base interactions energy: -149.266
where: short stacking energy: -65.946
Base-Backbone interact. energy: -0.149
local terms energy: -72.056040
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -17.679
flat angles P-C4'-P energy: -6.668
tors. eta vs tors. theta energy: -15.301
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -247.281464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.281464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.315198 (E_RNA)
where:
Base-Base interactions energy: -156.495
where: short stacking energy: -79.879
Base-Backbone interact. energy: -0.122
local terms energy: -90.697479
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -21.763
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -19.629
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -201.355705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.355705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.442946 (E_RNA)
where:
Base-Base interactions energy: -126.516
where: short stacking energy: -52.546
Base-Backbone interact. energy: -0.397
local terms energy: -74.530361
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -13.071
tors. eta vs tors. theta energy: -12.671
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -179.344628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.344628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.347534 (E_RNA)
where:
Base-Base interactions energy: -121.963
where: short stacking energy: -57.614
Base-Backbone interact. energy: -0.193
local terms energy: -57.190905
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -10.256
flat angles C4'-P-C4' energy: -11.527
flat angles P-C4'-P energy: -7.890
tors. eta vs tors. theta energy: -12.326
Dist. restrs. and SS energy: 0.003 (S_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: 412
Temperature: 1.221429
Total energy: -171.999229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.999229 (E_RNA)
where:
Base-Base interactions energy: -110.685
where: short stacking energy: -43.123
Base-Backbone interact. energy: -0.375
local terms energy: -60.939202
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -13.051
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -7.517
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: 7, replica: 4
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -161.404632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.404632 (E_RNA)
where:
Base-Base interactions energy: -92.452
where: short stacking energy: -39.819
Base-Backbone interact. energy: -0.008
local terms energy: -68.944124
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -15.614
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -8.808
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: 8, replica: 1
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -169.108303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.108303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.126829 (E_RNA)
where:
Base-Base interactions energy: -113.561
where: short stacking energy: -45.735
Base-Backbone interact. energy: -0.320
local terms energy: -55.246546
where:
bonds (distance) C4'-P energy: -16.080
bonds (distance) P-C4' energy: -13.387
flat angles C4'-P-C4' energy: -10.164
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -4.658
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: 1, replica: 7
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -265.115691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.115691 (E_RNA)
where:
Base-Base interactions energy: -171.693
where: short stacking energy: -81.911
Base-Backbone interact. energy: -0.014
local terms energy: -93.408842
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -19.583
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -23.114
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: 2
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -232.745839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.850113 (E_RNA)
where:
Base-Base interactions energy: -156.748
where: short stacking energy: -68.873
Base-Backbone interact. energy: -0.698
local terms energy: -75.404427
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -15.858
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: 5
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -222.244998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.244998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.358752 (E_RNA)
where:
Base-Base interactions energy: -146.657
where: short stacking energy: -65.849
Base-Backbone interact. energy: -0.132
local terms energy: -75.569623
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -16.135
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -8.365
tors. eta vs tors. theta energy: -15.316
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -206.702431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.707074 (E_RNA)
where:
Base-Base interactions energy: -133.352
where: short stacking energy: -56.286
Base-Backbone interact. energy: -0.235
local terms energy: -73.120178
where:
bonds (distance) C4'-P energy: -10.213
bonds (distance) P-C4' energy: -16.052
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -12.792
tors. eta vs tors. theta energy: -16.450
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -179.623256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.623256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.720025 (E_RNA)
where:
Base-Base interactions energy: -114.438
where: short stacking energy: -55.673
Base-Backbone interact. energy: -0.250
local terms energy: -65.032227
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -13.986
flat angles C4'-P-C4' energy: -15.978
flat angles P-C4'-P energy: -8.678
tors. eta vs tors. theta energy: -10.255
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: 6, replica: 4
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -187.474426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.474426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.741446 (E_RNA)
where:
Base-Base interactions energy: -115.922
where: short stacking energy: -52.578
Base-Backbone interact. energy: -0.001
local terms energy: -71.818342
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -18.793
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -7.955
tors. eta vs tors. theta energy: -14.655
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: 8
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -166.235266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.235266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.252478 (E_RNA)
where:
Base-Base interactions energy: -101.195
where: short stacking energy: -46.061
Base-Backbone interact. energy: -0.153
local terms energy: -64.903951
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -13.862
flat angles P-C4'-P energy: -13.406
tors. eta vs tors. theta energy: -6.769
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -174.183643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.183643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.183643 (E_RNA)
where:
Base-Base interactions energy: -118.708
where: short stacking energy: -40.426
Base-Backbone interact. energy: -0.157
local terms energy: -55.318082
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -10.437
flat angles C4'-P-C4' energy: -15.128
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -1.670
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: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -255.629701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.629701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.647063 (E_RNA)
where:
Base-Base interactions energy: -170.604
where: short stacking energy: -71.972
Base-Backbone interact. energy: 0.187
local terms energy: -85.230040
where:
bonds (distance) C4'-P energy: -14.322
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -17.307
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -20.353
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -244.336639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.336639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.409650 (E_RNA)
where:
Base-Base interactions energy: -154.576
where: short stacking energy: -74.486
Base-Backbone interact. energy: -0.001
local terms energy: -89.832186
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -18.865
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -21.441
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: 5
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -217.510473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.510473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.674266 (E_RNA)
where:
Base-Base interactions energy: -137.370
where: short stacking energy: -57.721
Base-Backbone interact. energy: 0.160
local terms energy: -80.464215
where:
bonds (distance) C4'-P energy: -18.316
bonds (distance) P-C4' energy: -13.986
flat angles C4'-P-C4' energy: -17.288
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -16.656
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: 3
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -216.743192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.743192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.853884 (E_RNA)
where:
Base-Base interactions energy: -143.895
where: short stacking energy: -60.733
Base-Backbone interact. energy: -0.434
local terms energy: -72.524416
where:
bonds (distance) C4'-P energy: -14.198
bonds (distance) P-C4' energy: -14.633
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -11.142
tors. eta vs tors. theta energy: -16.997
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: 414
Temperature: 1.157143
Total energy: -171.855887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.855887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.017304 (E_RNA)
where:
Base-Base interactions energy: -113.417
where: short stacking energy: -53.453
Base-Backbone interact. energy: 1.508
local terms energy: -60.108392
where:
bonds (distance) C4'-P energy: -12.269
bonds (distance) P-C4' energy: -16.027
flat angles C4'-P-C4' energy: -14.744
flat angles P-C4'-P energy: -6.861
tors. eta vs tors. theta energy: -10.207
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -173.094052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.094052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.099896 (E_RNA)
where:
Base-Base interactions energy: -98.584
where: short stacking energy: -38.996
Base-Backbone interact. energy: -0.168
local terms energy: -74.348157
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -11.246
tors. eta vs tors. theta energy: -9.192
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: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -169.995078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.995078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.085658 (E_RNA)
where:
Base-Base interactions energy: -116.067
where: short stacking energy: -46.244
Base-Backbone interact. energy: -0.823
local terms energy: -53.195158
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -13.414
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -3.452
tors. eta vs tors. theta energy: -7.514
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -168.243792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.243792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.353288 (E_RNA)
where:
Base-Base interactions energy: -106.059
where: short stacking energy: -46.564
Base-Backbone interact. energy: -0.199
local terms energy: -62.095239
where:
bonds (distance) C4'-P energy: -11.341
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -7.620
tors. eta vs tors. theta energy: -7.319
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: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -261.235527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.329158 (E_RNA)
where:
Base-Base interactions energy: -171.020
where: short stacking energy: -77.165
Base-Backbone interact. energy: -0.691
local terms energy: -89.617540
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -19.555
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -242.165142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.165142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.165142 (E_RNA)
where:
Base-Base interactions energy: -157.996
where: short stacking energy: -82.872
Base-Backbone interact. energy: -0.035
local terms energy: -84.134255
where:
bonds (distance) C4'-P energy: -15.980
bonds (distance) P-C4' energy: -11.614
flat angles C4'-P-C4' energy: -19.616
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -22.713
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: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -228.219516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.219516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.241827 (E_RNA)
where:
Base-Base interactions energy: -149.898
where: short stacking energy: -68.136
Base-Backbone interact. energy: -0.240
local terms energy: -78.103487
where:
bonds (distance) C4'-P energy: -13.282
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -18.759
flat angles P-C4'-P energy: -9.882
tors. eta vs tors. theta energy: -16.007
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -212.619631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.619631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.920324 (E_RNA)
where:
Base-Base interactions energy: -144.393
where: short stacking energy: -58.050
Base-Backbone interact. energy: -0.132
local terms energy: -68.395256
where:
bonds (distance) C4'-P energy: -12.715
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -13.956
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -162.255753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.255753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.276223 (E_RNA)
where:
Base-Base interactions energy: -101.101
where: short stacking energy: -48.727
Base-Backbone interact. energy: -0.337
local terms energy: -60.838371
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -16.523
flat angles C4'-P-C4' energy: -10.845
flat angles P-C4'-P energy: -12.395
tors. eta vs tors. theta energy: -6.046
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: 6, replica: 1
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -181.007368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.433651 (E_RNA)
where:
Base-Base interactions energy: -116.886
where: short stacking energy: -54.304
Base-Backbone interact. energy: -0.028
local terms energy: -64.519263
where:
bonds (distance) C4'-P energy: -12.432
bonds (distance) P-C4' energy: -13.018
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -14.745
tors. eta vs tors. theta energy: -10.302
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: 6
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -163.680136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.947432 (E_RNA)
where:
Base-Base interactions energy: -103.796
where: short stacking energy: -37.099
Base-Backbone interact. energy: -0.131
local terms energy: -60.020516
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -13.766
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -6.479
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: 8
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -163.133624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.133624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.133702 (E_RNA)
where:
Base-Base interactions energy: -112.053
where: short stacking energy: -47.811
Base-Backbone interact. energy: -0.113
local terms energy: -50.967450
where:
bonds (distance) C4'-P energy: -7.768
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -15.035
flat angles P-C4'-P energy: -6.110
tors. eta vs tors. theta energy: -5.758
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: 1, replica: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -248.671746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.671746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.703809 (E_RNA)
where:
Base-Base interactions energy: -162.983
where: short stacking energy: -80.203
Base-Backbone interact. energy: -0.515
local terms energy: -85.205940
where:
bonds (distance) C4'-P energy: -13.943
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -16.107
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -22.045
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -238.474778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.515297 (E_RNA)
where:
Base-Base interactions energy: -157.427
where: short stacking energy: -69.330
Base-Backbone interact. energy: -0.155
local terms energy: -80.933488
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -17.910
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: -18.747
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -212.889214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.889214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.926511 (E_RNA)
where:
Base-Base interactions energy: -133.661
where: short stacking energy: -57.433
Base-Backbone interact. energy: -0.733
local terms energy: -78.532351
where:
bonds (distance) C4'-P energy: -16.938
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -16.699
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -14.977
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: 416
Temperature: 1.092857
Total energy: -220.718755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.718755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.720635 (E_RNA)
where:
Base-Base interactions energy: -140.856
where: short stacking energy: -59.076
Base-Backbone interact. energy: 0.824
local terms energy: -80.688954
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -13.258
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -19.069
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: 1
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -190.598927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.598927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.635341 (E_RNA)
where:
Base-Base interactions energy: -119.849
where: short stacking energy: -61.508
Base-Backbone interact. energy: 0.969
local terms energy: -71.755179
where:
bonds (distance) C4'-P energy: -11.821
bonds (distance) P-C4' energy: -17.236
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -14.650
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: 4
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -145.059343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.059343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.125006 (E_RNA)
where:
Base-Base interactions energy: -92.135
where: short stacking energy: -36.941
Base-Backbone interact. energy: -0.177
local terms energy: -52.813246
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -15.871
flat angles C4'-P-C4' energy: -16.667
flat angles P-C4'-P energy: -1.506
tors. eta vs tors. theta energy: -2.797
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -169.687122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.687122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.822639 (E_RNA)
where:
Base-Base interactions energy: -108.341
where: short stacking energy: -47.854
Base-Backbone interact. energy: -0.062
local terms energy: -61.420370
where:
bonds (distance) C4'-P energy: -10.379
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -10.786
tors. eta vs tors. theta energy: -9.564
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: 8, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -158.434082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.434082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.575649 (E_RNA)
where:
Base-Base interactions energy: -99.992
where: short stacking energy: -36.632
Base-Backbone interact. energy: -0.321
local terms energy: -58.262802
where:
bonds (distance) C4'-P energy: -11.634
bonds (distance) P-C4' energy: -15.221
flat angles C4'-P-C4' energy: -15.739
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -5.355
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: 1, replica: 7
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -259.090701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.090701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.090701 (E_RNA)
where:
Base-Base interactions energy: -167.615
where: short stacking energy: -85.544
Base-Backbone interact. energy: -0.320
local terms energy: -91.155925
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -20.108
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -26.715
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: 2
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -239.505129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.505129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.541013 (E_RNA)
where:
Base-Base interactions energy: -156.225
where: short stacking energy: -76.861
Base-Backbone interact. energy: -0.070
local terms energy: -83.246417
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -14.237
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -19.101
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: 417
Temperature: 1.028571
Total energy: -229.327285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.327285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.404326 (E_RNA)
where:
Base-Base interactions energy: -155.278
where: short stacking energy: -68.306
Base-Backbone interact. energy: -0.638
local terms energy: -73.488067
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -13.919
flat angles C4'-P-C4' energy: -16.887
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -16.093
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -217.736793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.736793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.134015 (E_RNA)
where:
Base-Base interactions energy: -136.562
where: short stacking energy: -63.454
Base-Backbone interact. energy: -0.037
local terms energy: -81.535038
where:
bonds (distance) C4'-P energy: -10.597
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -20.886
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -20.619
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: 1
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -192.144608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.144608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.219050 (E_RNA)
where:
Base-Base interactions energy: -120.861
where: short stacking energy: -64.391
Base-Backbone interact. energy: -0.035
local terms energy: -71.322856
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -13.047
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: 417
Temperature: 1.221429
Total energy: -170.844808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.844808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.881707 (E_RNA)
where:
Base-Base interactions energy: -113.494
where: short stacking energy: -54.561
Base-Backbone interact. energy: -0.384
local terms energy: -57.003367
where:
bonds (distance) C4'-P energy: -14.730
bonds (distance) P-C4' energy: -12.726
flat angles C4'-P-C4' energy: -11.953
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -4.877
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: 7, replica: 4
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -156.491545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.616264 (E_RNA)
where:
Base-Base interactions energy: -99.052
where: short stacking energy: -43.091
Base-Backbone interact. energy: -0.303
local terms energy: -57.261672
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -13.817
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -1.653
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -154.476714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.476714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.564490 (E_RNA)
where:
Base-Base interactions energy: -99.211
where: short stacking energy: -37.258
Base-Backbone interact. energy: 0.935
local terms energy: -56.288297
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -18.211
flat angles C4'-P-C4' energy: -10.148
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -4.506
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: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -259.244985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.256303 (E_RNA)
where:
Base-Base interactions energy: -167.011
where: short stacking energy: -84.780
Base-Backbone interact. energy: -0.635
local terms energy: -91.609766
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -18.806
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -24.365
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: 2
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -229.816580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.816580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.816580 (E_RNA)
where:
Base-Base interactions energy: -155.755
where: short stacking energy: -73.023
Base-Backbone interact. energy: -0.197
local terms energy: -73.863939
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -14.682
flat angles P-C4'-P energy: -10.733
tors. eta vs tors. theta energy: -15.043
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: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -219.169283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.169283 (E_RNA)
where:
Base-Base interactions energy: -138.825
where: short stacking energy: -63.168
Base-Backbone interact. energy: -0.313
local terms energy: -80.031261
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -18.473
flat angles C4'-P-C4' energy: -18.227
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -11.439
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: 5
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -202.810402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.810402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.914266 (E_RNA)
where:
Base-Base interactions energy: -127.838
where: short stacking energy: -59.122
Base-Backbone interact. energy: 0.013
local terms energy: -75.089141
where:
bonds (distance) C4'-P energy: -13.240
bonds (distance) P-C4' energy: -14.769
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -14.786
tors. eta vs tors. theta energy: -16.741
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -173.020521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.020521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.047606 (E_RNA)
where:
Base-Base interactions energy: -108.509
where: short stacking energy: -43.076
Base-Backbone interact. energy: -0.988
local terms energy: -63.550214
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -12.611
flat angles P-C4'-P energy: -10.011
tors. eta vs tors. theta energy: -5.447
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: 6, replica: 1
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -181.206334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.206334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.262437 (E_RNA)
where:
Base-Base interactions energy: -124.236
where: short stacking energy: -60.895
Base-Backbone interact. energy: 3.488
local terms energy: -60.514452
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -12.073
flat angles P-C4'-P energy: -7.593
tors. eta vs tors. theta energy: -5.971
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: 6
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -162.948499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.948499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.973821 (E_RNA)
where:
Base-Base interactions energy: -95.418
where: short stacking energy: -44.553
Base-Backbone interact. energy: -0.004
local terms energy: -67.551251
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -17.669
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -9.505
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: 8, replica: 4
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -150.224338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.224338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.342608 (E_RNA)
where:
Base-Base interactions energy: -94.527
where: short stacking energy: -40.318
Base-Backbone interact. energy: 0.247
local terms energy: -56.062192
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -9.071
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -5.821
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: 419
Temperature: 0.900000
Total energy: -250.735564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.735564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.744486 (E_RNA)
where:
Base-Base interactions energy: -165.647
where: short stacking energy: -84.038
Base-Backbone interact. energy: -0.545
local terms energy: -84.552436
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -26.424
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -231.539601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.539601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.641565 (E_RNA)
where:
Base-Base interactions energy: -153.418
where: short stacking energy: -63.930
Base-Backbone interact. energy: 0.086
local terms energy: -78.309669
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -16.762
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: 419
Temperature: 1.028571
Total energy: -220.710952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.710952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.884130 (E_RNA)
where:
Base-Base interactions energy: -143.869
where: short stacking energy: -67.022
Base-Backbone interact. energy: 0.016
local terms energy: -77.031297
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -17.564
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -14.870
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -223.728771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.728771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.743240 (E_RNA)
where:
Base-Base interactions energy: -149.816
where: short stacking energy: -66.306
Base-Backbone interact. energy: -0.175
local terms energy: -73.752163
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -9.335
flat angles C4'-P-C4' energy: -18.721
flat angles P-C4'-P energy: -13.286
tors. eta vs tors. theta energy: -17.027
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: 5, replica: 8
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -164.373882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.474354 (E_RNA)
where:
Base-Base interactions energy: -98.275
where: short stacking energy: -41.091
Base-Backbone interact. energy: -0.489
local terms energy: -65.710173
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -16.477
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -14.002
tors. eta vs tors. theta energy: -7.354
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: 6
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -194.377442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.377442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.440335 (E_RNA)
where:
Base-Base interactions energy: -123.812
where: short stacking energy: -56.061
Base-Backbone interact. energy: -0.105
local terms energy: -70.524165
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -7.020
tors. eta vs tors. theta energy: -15.452
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: 1
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -165.759233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.759233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.837219 (E_RNA)
where:
Base-Base interactions energy: -105.749
where: short stacking energy: -48.035
Base-Backbone interact. energy: 0.189
local terms energy: -60.277166
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -13.176
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -3.957
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: 4
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -153.912314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.912314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.085829 (E_RNA)
where:
Base-Base interactions energy: -108.696
where: short stacking energy: -46.456
Base-Backbone interact. energy: -0.164
local terms energy: -45.225628
where:
bonds (distance) C4'-P energy: -15.043
bonds (distance) P-C4' energy: -3.903
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -6.278
tors. eta vs tors. theta energy: -6.658
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: 1, replica: 7
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -259.226416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.226416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.316815 (E_RNA)
where:
Base-Base interactions energy: -169.281
where: short stacking energy: -85.112
Base-Backbone interact. energy: -0.704
local terms energy: -89.331497
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -20.635
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: -25.652
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -230.768952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.847252 (E_RNA)
where:
Base-Base interactions energy: -150.374
where: short stacking energy: -75.404
Base-Backbone interact. energy: 0.007
local terms energy: -80.480111
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -19.011
flat angles P-C4'-P energy: -10.162
tors. eta vs tors. theta energy: -16.170
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: 2
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -228.094630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.094630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.103873 (E_RNA)
where:
Base-Base interactions energy: -147.847
where: short stacking energy: -68.152
Base-Backbone interact. energy: 0.462
local terms energy: -80.718256
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -16.767
flat angles P-C4'-P energy: -8.508
tors. eta vs tors. theta energy: -17.726
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -212.352896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.352896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.498442 (E_RNA)
where:
Base-Base interactions energy: -135.667
where: short stacking energy: -60.212
Base-Backbone interact. energy: -0.002
local terms energy: -76.829683
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -14.581
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: 6
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -185.424519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.424519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.440102 (E_RNA)
where:
Base-Base interactions energy: -121.710
where: short stacking energy: -50.526
Base-Backbone interact. energy: -0.335
local terms energy: -63.394788
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -19.184
flat angles C4'-P-C4' energy: -13.338
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -9.270
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -171.370715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.370715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.711558 (E_RNA)
where:
Base-Base interactions energy: -104.911
where: short stacking energy: -45.308
Base-Backbone interact. energy: -0.173
local terms energy: -66.626981
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -13.044
flat angles P-C4'-P energy: -7.223
tors. eta vs tors. theta energy: -10.295
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: 1
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -162.661203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.661203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.695149 (E_RNA)
where:
Base-Base interactions energy: -96.778
where: short stacking energy: -41.891
Base-Backbone interact. energy: -0.073
local terms energy: -65.843581
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -14.173
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -8.944
tors. eta vs tors. theta energy: -9.424
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: 8, replica: 4
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -153.446225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.446225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.758837 (E_RNA)
where:
Base-Base interactions energy: -96.371
where: short stacking energy: -41.389
Base-Backbone interact. energy: -0.178
local terms energy: -57.209811
where:
bonds (distance) C4'-P energy: -10.376
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -12.732
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -9.621
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -254.846828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.846828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.885534 (E_RNA)
where:
Base-Base interactions energy: -166.338
where: short stacking energy: -85.223
Base-Backbone interact. energy: -0.000
local terms energy: -88.547496
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -17.252
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -24.563
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -247.393825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.393825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.441466 (E_RNA)
where:
Base-Base interactions energy: -163.841
where: short stacking energy: -81.716
Base-Backbone interact. energy: 0.132
local terms energy: -83.731675
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -10.898
flat angles C4'-P-C4' energy: -17.568
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -24.982
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -229.461640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.461640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.461640 (E_RNA)
where:
Base-Base interactions energy: -146.741
where: short stacking energy: -72.440
Base-Backbone interact. energy: -0.200
local terms energy: -82.520174
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -17.434
flat angles P-C4'-P energy: -10.388
tors. eta vs tors. theta energy: -20.268
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: 5
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -218.238936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.238936 (E_RNA)
where:
Base-Base interactions energy: -140.739
where: short stacking energy: -56.935
Base-Backbone interact. energy: -0.621
local terms energy: -76.878546
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -16.100
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: 5, replica: 6
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -170.373775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.373775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.506692 (E_RNA)
where:
Base-Base interactions energy: -101.796
where: short stacking energy: -42.184
Base-Backbone interact. energy: -0.328
local terms energy: -68.383371
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -7.014
tors. eta vs tors. theta energy: -11.029
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: 8
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -174.514094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.514094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.944816 (E_RNA)
where:
Base-Base interactions energy: -108.736
where: short stacking energy: -46.478
Base-Backbone interact. energy: -0.393
local terms energy: -65.815839
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -15.236
flat angles C4'-P-C4' energy: -12.797
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -12.507
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: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -144.232863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.232863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.833333 (E_RNA)
where:
Base-Base interactions energy: -89.396
where: short stacking energy: -32.438
Base-Backbone interact. energy: -0.090
local terms energy: -55.346851
where:
bonds (distance) C4'-P energy: -13.865
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -10.326
flat angles P-C4'-P energy: -7.623
tors. eta vs tors. theta energy: -3.408
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: 4
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -151.135256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.135256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.387577 (E_RNA)
where:
Base-Base interactions energy: -102.134
where: short stacking energy: -39.729
Base-Backbone interact. energy: -0.148
local terms energy: -49.105807
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -10.207
flat angles C4'-P-C4' energy: -13.120
flat angles P-C4'-P energy: -4.124
tors. eta vs tors. theta energy: -7.905
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: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -258.845351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.845351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.913843 (E_RNA)
where:
Base-Base interactions energy: -161.682
where: short stacking energy: -79.516
Base-Backbone interact. energy: -0.815
local terms energy: -96.416794
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -18.680
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -25.725
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -241.481721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.481721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.509715 (E_RNA)
where:
Base-Base interactions energy: -155.697
where: short stacking energy: -79.050
Base-Backbone interact. energy: -0.702
local terms energy: -85.111523
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -14.504
flat angles C4'-P-C4' energy: -18.415
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -21.796
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -231.389043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.389043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.544755 (E_RNA)
where:
Base-Base interactions energy: -154.681
where: short stacking energy: -65.811
Base-Backbone interact. energy: -0.042
local terms energy: -76.822375
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -14.034
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -17.400
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -196.949580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.949580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.069754 (E_RNA)
where:
Base-Base interactions energy: -126.444
where: short stacking energy: -61.323
Base-Backbone interact. energy: -0.042
local terms energy: -70.583780
where:
bonds (distance) C4'-P energy: -14.437
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -11.877
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -12.238
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: 8
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -173.983226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.983226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.029578 (E_RNA)
where:
Base-Base interactions energy: -108.713
where: short stacking energy: -39.583
Base-Backbone interact. energy: -0.226
local terms energy: -65.090461
where:
bonds (distance) C4'-P energy: -12.347
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -17.049
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -8.322
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -178.287658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.287658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.364509 (E_RNA)
where:
Base-Base interactions energy: -116.380
where: short stacking energy: -48.825
Base-Backbone interact. energy: -0.117
local terms energy: -61.867947
where:
bonds (distance) C4'-P energy: -8.960
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -8.633
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: 4
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -179.675924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.675924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.676443 (E_RNA)
where:
Base-Base interactions energy: -114.196
where: short stacking energy: -53.757
Base-Backbone interact. energy: 0.549
local terms energy: -66.030015
where:
bonds (distance) C4'-P energy: -13.140
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -14.987
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -9.702
Dist. restrs. and SS energy: 0.001 (S_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: 1.350000
Total energy: -144.709288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.709288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.183693 (E_RNA)
where:
Base-Base interactions energy: -90.004
where: short stacking energy: -35.129
Base-Backbone interact. energy: -0.172
local terms energy: -55.007967
where:
bonds (distance) C4'-P energy: -11.105
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -14.148
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -2.551
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -265.910897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.910897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.914584 (E_RNA)
where:
Base-Base interactions energy: -173.002
where: short stacking energy: -84.506
Base-Backbone interact. energy: -0.037
local terms energy: -92.875480
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -18.366
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -25.596
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: 2, replica: 2
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -245.872073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.872073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.936453 (E_RNA)
where:
Base-Base interactions energy: -155.502
where: short stacking energy: -74.088
Base-Backbone interact. energy: -0.777
local terms energy: -89.657122
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -11.933
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -240.884186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.884186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.962232 (E_RNA)
where:
Base-Base interactions energy: -154.032
where: short stacking energy: -72.288
Base-Backbone interact. energy: -0.049
local terms energy: -86.881681
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -23.190
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: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -178.522931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.574342 (E_RNA)
where:
Base-Base interactions energy: -120.417
where: short stacking energy: -55.085
Base-Backbone interact. energy: -0.066
local terms energy: -58.090940
where:
bonds (distance) C4'-P energy: -12.196
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -11.243
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -13.825
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: 5
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -202.625034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.625034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.640438 (E_RNA)
where:
Base-Base interactions energy: -123.753
where: short stacking energy: -50.876
Base-Backbone interact. energy: -0.470
local terms energy: -78.416872
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -17.972
flat angles P-C4'-P energy: -6.347
tors. eta vs tors. theta energy: -17.049
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: 4
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -174.124207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.246941 (E_RNA)
where:
Base-Base interactions energy: -109.686
where: short stacking energy: -44.507
Base-Backbone interact. energy: -0.178
local terms energy: -64.382815
where:
bonds (distance) C4'-P energy: -13.327
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -6.171
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -176.121481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.121481 (E_RNA)
where:
Base-Base interactions energy: -108.596
where: short stacking energy: -44.416
Base-Backbone interact. energy: -0.041
local terms energy: -67.484662
where:
bonds (distance) C4'-P energy: -11.949
bonds (distance) P-C4' energy: -15.114
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -10.733
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: 8, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -142.817513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.396690 (E_RNA)
where:
Base-Base interactions energy: -93.531
where: short stacking energy: -39.582
Base-Backbone interact. energy: -0.300
local terms energy: -49.565826
where:
bonds (distance) C4'-P energy: -13.345
bonds (distance) P-C4' energy: -13.020
flat angles C4'-P-C4' energy: -11.217
flat angles P-C4'-P energy: -5.831
tors. eta vs tors. theta energy: -6.153
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: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -261.321127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.321127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.421727 (E_RNA)
where:
Base-Base interactions energy: -169.856
where: short stacking energy: -84.399
Base-Backbone interact. energy: -0.002
local terms energy: -91.563632
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -20.436
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -27.760
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -253.129405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.129405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.151351 (E_RNA)
where:
Base-Base interactions energy: -166.415
where: short stacking energy: -77.845
Base-Backbone interact. energy: -0.771
local terms energy: -85.965778
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -17.724
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -22.578
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -219.394946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.394946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.475880 (E_RNA)
where:
Base-Base interactions energy: -142.007
where: short stacking energy: -63.581
Base-Backbone interact. energy: -0.113
local terms energy: -77.356265
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -17.012
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: 8
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -187.380615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.380615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.507152 (E_RNA)
where:
Base-Base interactions energy: -120.967
where: short stacking energy: -58.606
Base-Backbone interact. energy: -0.045
local terms energy: -66.495504
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -12.764
flat angles P-C4'-P energy: -4.048
tors. eta vs tors. theta energy: -13.635
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -203.919673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.919673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.964079 (E_RNA)
where:
Base-Base interactions energy: -128.894
where: short stacking energy: -55.946
Base-Backbone interact. energy: 0.125
local terms energy: -75.194633
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -13.757
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: 6, replica: 4
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -206.456073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.456073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.473287 (E_RNA)
where:
Base-Base interactions energy: -133.048
where: short stacking energy: -62.602
Base-Backbone interact. energy: -0.055
local terms energy: -73.369823
where:
bonds (distance) C4'-P energy: -11.593
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -16.608
tors. eta vs tors. theta energy: -12.717
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -157.031095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.031095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.138186 (E_RNA)
where:
Base-Base interactions energy: -95.902
where: short stacking energy: -39.843
Base-Backbone interact. energy: 0.279
local terms energy: -61.514446
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -12.269
flat angles C4'-P-C4' energy: -15.121
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -5.316
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: 8, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -171.715751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.715751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.752231 (E_RNA)
where:
Base-Base interactions energy: -104.570
where: short stacking energy: -40.592
Base-Backbone interact. energy: -0.563
local terms energy: -66.618897
where:
bonds (distance) C4'-P energy: -18.821
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -15.433
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -2.960
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: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -251.405453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.405453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.778608 (E_RNA)
where:
Base-Base interactions energy: -162.673
where: short stacking energy: -78.086
Base-Backbone interact. energy: -0.022
local terms energy: -89.083368
where:
bonds (distance) C4'-P energy: -15.869
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -20.292
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: 425
Temperature: 0.964286
Total energy: -244.013238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.133606 (E_RNA)
where:
Base-Base interactions energy: -156.800
where: short stacking energy: -77.343
Base-Backbone interact. energy: -0.136
local terms energy: -87.197839
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -19.239
flat angles P-C4'-P energy: -10.372
tors. eta vs tors. theta energy: -22.454
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -224.267391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.267391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.267391 (E_RNA)
where:
Base-Base interactions energy: -154.030
where: short stacking energy: -76.143
Base-Backbone interact. energy: -0.014
local terms energy: -70.223168
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -10.281
flat angles C4'-P-C4' energy: -8.869
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -20.682
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: 5
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -196.821541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.821541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.853678 (E_RNA)
where:
Base-Base interactions energy: -126.376
where: short stacking energy: -52.647
Base-Backbone interact. energy: -0.075
local terms energy: -70.402271
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -14.895
flat angles C4'-P-C4' energy: -15.029
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -9.470
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -177.107773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.107773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.160978 (E_RNA)
where:
Base-Base interactions energy: -122.053
where: short stacking energy: -52.065
Base-Backbone interact. energy: 0.021
local terms energy: -55.128626
where:
bonds (distance) C4'-P energy: -12.524
bonds (distance) P-C4' energy: -11.706
flat angles C4'-P-C4' energy: -9.950
flat angles P-C4'-P energy: -9.620
tors. eta vs tors. theta energy: -11.328
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: 6, replica: 4
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -188.121306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.121306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.125114 (E_RNA)
where:
Base-Base interactions energy: -127.137
where: short stacking energy: -55.107
Base-Backbone interact. energy: -0.946
local terms energy: -60.041701
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -8.288
tors. eta vs tors. theta energy: -6.772
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: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -156.838372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.838372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.140959 (E_RNA)
where:
Base-Base interactions energy: -92.003
where: short stacking energy: -40.444
Base-Backbone interact. energy: -0.780
local terms energy: -64.357847
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -12.448
flat angles C4'-P-C4' energy: -15.014
flat angles P-C4'-P energy: -8.866
tors. eta vs tors. theta energy: -8.600
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: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -154.723138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.723138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.151191 (E_RNA)
where:
Base-Base interactions energy: -105.377
where: short stacking energy: -43.314
Base-Backbone interact. energy: -0.129
local terms energy: -49.644553
where:
bonds (distance) C4'-P energy: -12.061
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -14.118
flat angles P-C4'-P energy: -4.385
tors. eta vs tors. theta energy: -5.386
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: 1, replica: 2
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -243.232027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.232027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.241886 (E_RNA)
where:
Base-Base interactions energy: -163.321
where: short stacking energy: -83.047
Base-Backbone interact. energy: 0.086
local terms energy: -80.006292
where:
bonds (distance) C4'-P energy: -10.207
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -11.147
tors. eta vs tors. theta energy: -23.946
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: 2, replica: 7
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -245.122590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.122590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.449920 (E_RNA)
where:
Base-Base interactions energy: -161.334
where: short stacking energy: -74.723
Base-Backbone interact. energy: -0.003
local terms energy: -84.112913
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -20.424
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -201.744627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.744627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.758951 (E_RNA)
where:
Base-Base interactions energy: -127.116
where: short stacking energy: -54.992
Base-Backbone interact. energy: 0.509
local terms energy: -75.151585
where:
bonds (distance) C4'-P energy: -15.291
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -12.274
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: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -203.646808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.646808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.679923 (E_RNA)
where:
Base-Base interactions energy: -132.661
where: short stacking energy: -60.601
Base-Backbone interact. energy: -0.088
local terms energy: -70.931489
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -12.951
flat angles C4'-P-C4' energy: -20.145
flat angles P-C4'-P energy: -6.647
tors. eta vs tors. theta energy: -15.804
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: 5, replica: 4
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -170.981533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.981533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.198472 (E_RNA)
where:
Base-Base interactions energy: -116.926
where: short stacking energy: -55.511
Base-Backbone interact. energy: -0.247
local terms energy: -54.024855
where:
bonds (distance) C4'-P energy: -5.030
bonds (distance) P-C4' energy: -15.819
flat angles C4'-P-C4' energy: -16.297
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -7.954
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: 8
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -178.364097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.364097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.434788 (E_RNA)
where:
Base-Base interactions energy: -112.011
where: short stacking energy: -46.854
Base-Backbone interact. energy: -0.170
local terms energy: -66.254199
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -14.808
flat angles C4'-P-C4' energy: -16.041
flat angles P-C4'-P energy: -8.787
tors. eta vs tors. theta energy: -8.948
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: 426
Temperature: 1.285714
Total energy: -169.159776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.159776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.421392 (E_RNA)
where:
Base-Base interactions energy: -110.377
where: short stacking energy: -46.136
Base-Backbone interact. energy: 1.043
local terms energy: -60.087219
where:
bonds (distance) C4'-P energy: -11.534
bonds (distance) P-C4' energy: -16.447
flat angles C4'-P-C4' energy: -13.480
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -9.975
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: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -153.841227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.841227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.855526 (E_RNA)
where:
Base-Base interactions energy: -103.719
where: short stacking energy: -42.977
Base-Backbone interact. energy: -0.205
local terms energy: -49.931758
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -10.974
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -6.869
tors. eta vs tors. theta energy: -5.229
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: 1, replica: 2
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -254.946319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.946319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.141480 (E_RNA)
where:
Base-Base interactions energy: -157.581
where: short stacking energy: -84.937
Base-Backbone interact. energy: -1.149
local terms energy: -96.411280
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -21.615
flat angles P-C4'-P energy: -10.218
tors. eta vs tors. theta energy: -26.393
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -225.050425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.050425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.050425 (E_RNA)
where:
Base-Base interactions energy: -145.095
where: short stacking energy: -64.579
Base-Backbone interact. energy: -0.407
local terms energy: -79.548286
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -19.241
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -15.466
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: 3, replica: 5
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -211.353109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.353109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.416391 (E_RNA)
where:
Base-Base interactions energy: -137.677
where: short stacking energy: -62.642
Base-Backbone interact. energy: -0.209
local terms energy: -73.530340
where:
bonds (distance) C4'-P energy: -17.302
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -16.000
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -12.057
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: 4
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -190.602682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.602682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.649815 (E_RNA)
where:
Base-Base interactions energy: -124.420
where: short stacking energy: -54.077
Base-Backbone interact. energy: -0.856
local terms energy: -65.373188
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -16.495
flat angles C4'-P-C4' energy: -12.342
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -10.277
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: 3
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -184.894224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.894224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.956619 (E_RNA)
where:
Base-Base interactions energy: -113.238
where: short stacking energy: -54.723
Base-Backbone interact. energy: 0.018
local terms energy: -71.735843
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -14.585
flat angles C4'-P-C4' energy: -17.313
flat angles P-C4'-P energy: -12.779
tors. eta vs tors. theta energy: -10.457
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: 6
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -185.500636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.500636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.600012 (E_RNA)
where:
Base-Base interactions energy: -123.388
where: short stacking energy: -49.995
Base-Backbone interact. energy: 0.484
local terms energy: -62.695521
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -12.651
flat angles C4'-P-C4' energy: -14.753
flat angles P-C4'-P energy: -8.182
tors. eta vs tors. theta energy: -9.772
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -161.482770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.607255 (E_RNA)
where:
Base-Base interactions energy: -96.686
where: short stacking energy: -41.752
Base-Backbone interact. energy: -0.278
local terms energy: -64.642800
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -13.946
flat angles P-C4'-P energy: -9.669
tors. eta vs tors. theta energy: -3.076
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: 8, replica: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -151.457262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.457262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.743900 (E_RNA)
where:
Base-Base interactions energy: -99.073
where: short stacking energy: -41.807
Base-Backbone interact. energy: -0.357
local terms energy: -52.314006
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -16.356
flat angles C4'-P-C4' energy: -7.043
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -2.198
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: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -266.503713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.503713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.735992 (E_RNA)
where:
Base-Base interactions energy: -170.207
where: short stacking energy: -85.467
Base-Backbone interact. energy: -0.517
local terms energy: -96.012294
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -17.575
flat angles P-C4'-P energy: -16.082
tors. eta vs tors. theta energy: -25.622
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: 7
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -231.298454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.298454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.298870 (E_RNA)
where:
Base-Base interactions energy: -153.112
where: short stacking energy: -67.310
Base-Backbone interact. energy: -0.215
local terms energy: -77.972446
where:
bonds (distance) C4'-P energy: -14.117
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -17.724
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: 3, replica: 4
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -201.549123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.549123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.582381 (E_RNA)
where:
Base-Base interactions energy: -130.239
where: short stacking energy: -59.933
Base-Backbone interact. energy: -0.354
local terms energy: -70.990342
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -17.681
flat angles P-C4'-P energy: -8.012
tors. eta vs tors. theta energy: -12.044
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: 4, replica: 5
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -213.671972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.671972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.676472 (E_RNA)
where:
Base-Base interactions energy: -136.995
where: short stacking energy: -59.067
Base-Backbone interact. energy: -0.535
local terms energy: -76.146532
where:
bonds (distance) C4'-P energy: -10.558
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -20.488
flat angles P-C4'-P energy: -9.531
tors. eta vs tors. theta energy: -15.842
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -200.887622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.887622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.916184 (E_RNA)
where:
Base-Base interactions energy: -128.176
where: short stacking energy: -60.091
Base-Backbone interact. energy: -0.659
local terms energy: -72.081963
where:
bonds (distance) C4'-P energy: -17.177
bonds (distance) P-C4' energy: -12.615
flat angles C4'-P-C4' energy: -14.617
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -14.036
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -175.246671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.246671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.410950 (E_RNA)
where:
Base-Base interactions energy: -111.963
where: short stacking energy: -49.971
Base-Backbone interact. energy: -0.125
local terms energy: -63.323282
where:
bonds (distance) C4'-P energy: -14.284
bonds (distance) P-C4' energy: -14.983
flat angles C4'-P-C4' energy: -18.054
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -6.103
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -161.286570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.286570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.966436 (E_RNA)
where:
Base-Base interactions energy: -104.466
where: short stacking energy: -39.761
Base-Backbone interact. energy: -1.297
local terms energy: -56.202991
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -7.887
tors. eta vs tors. theta energy: -2.864
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -153.489221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.489221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.520620 (E_RNA)
where:
Base-Base interactions energy: -103.934
where: short stacking energy: -42.200
Base-Backbone interact. energy: -0.372
local terms energy: -49.214246
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -8.801
flat angles C4'-P-C4' energy: -13.365
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -3.527
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: 1, replica: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -253.315055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.315055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.350663 (E_RNA)
where:
Base-Base interactions energy: -157.245
where: short stacking energy: -77.704
Base-Backbone interact. energy: -0.238
local terms energy: -95.867763
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -20.576
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -25.386
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -231.660531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.781519 (E_RNA)
where:
Base-Base interactions energy: -150.748
where: short stacking energy: -72.796
Base-Backbone interact. energy: 1.093
local terms energy: -82.126367
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -20.489
flat angles P-C4'-P energy: -10.395
tors. eta vs tors. theta energy: -19.772
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -194.842311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.842311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.876365 (E_RNA)
where:
Base-Base interactions energy: -117.956
where: short stacking energy: -52.076
Base-Backbone interact. energy: -0.240
local terms energy: -76.679983
where:
bonds (distance) C4'-P energy: -18.192
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -9.211
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -194.878474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.878474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.878474 (E_RNA)
where:
Base-Base interactions energy: -121.485
where: short stacking energy: -47.965
Base-Backbone interact. energy: -0.260
local terms energy: -73.132930
where:
bonds (distance) C4'-P energy: -17.012
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -18.079
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -7.842
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: 5, replica: 5
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -206.781198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.926823 (E_RNA)
where:
Base-Base interactions energy: -127.935
where: short stacking energy: -57.135
Base-Backbone interact. energy: 1.026
local terms energy: -80.017799
where:
bonds (distance) C4'-P energy: -17.870
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -7.829
tors. eta vs tors. theta energy: -20.062
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: 1
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -156.077899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.077899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.430495 (E_RNA)
where:
Base-Base interactions energy: -96.304
where: short stacking energy: -42.472
Base-Backbone interact. energy: -0.741
local terms energy: -59.385623
where:
bonds (distance) C4'-P energy: -14.519
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -13.995
flat angles P-C4'-P energy: -6.722
tors. eta vs tors. theta energy: -6.134
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: 6
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -160.962368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.962368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.129172 (E_RNA)
where:
Base-Base interactions energy: -105.761
where: short stacking energy: -44.400
Base-Backbone interact. energy: -0.115
local terms energy: -55.253032
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -11.927
flat angles C4'-P-C4' energy: -14.676
flat angles P-C4'-P energy: -8.266
tors. eta vs tors. theta energy: -6.885
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -164.487677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.487677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.539464 (E_RNA)
where:
Base-Base interactions energy: -110.324
where: short stacking energy: -42.689
Base-Backbone interact. energy: -0.753
local terms energy: -53.462965
where:
bonds (distance) C4'-P energy: -12.134
bonds (distance) P-C4' energy: -11.962
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -2.688
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: 1, replica: 2
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -240.306884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.306884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.346311 (E_RNA)
where:
Base-Base interactions energy: -154.339
where: short stacking energy: -73.036
Base-Backbone interact. energy: -0.392
local terms energy: -85.615914
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -23.476
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -239.884970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.895961 (E_RNA)
where:
Base-Base interactions energy: -157.660
where: short stacking energy: -83.581
Base-Backbone interact. energy: -1.040
local terms energy: -81.196303
where:
bonds (distance) C4'-P energy: -17.197
bonds (distance) P-C4' energy: -13.377
flat angles C4'-P-C4' energy: -16.615
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -18.734
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: 3, replica: 3
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -201.336150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.336150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.536999 (E_RNA)
where:
Base-Base interactions energy: -125.826
where: short stacking energy: -59.340
Base-Backbone interact. energy: -0.350
local terms energy: -75.360678
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -18.998
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -12.054
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: 4
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -203.971458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.971458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.062176 (E_RNA)
where:
Base-Base interactions energy: -130.177
where: short stacking energy: -54.493
Base-Backbone interact. energy: -0.681
local terms energy: -73.203836
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -15.893
flat angles C4'-P-C4' energy: -12.576
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -14.060
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: 5
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -197.292427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.292427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.300264 (E_RNA)
where:
Base-Base interactions energy: -129.870
where: short stacking energy: -55.952
Base-Backbone interact. energy: -0.175
local terms energy: -67.254667
where:
bonds (distance) C4'-P energy: -10.194
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -17.597
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -11.359
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -179.058183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.058183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.105120 (E_RNA)
where:
Base-Base interactions energy: -112.591
where: short stacking energy: -45.113
Base-Backbone interact. energy: -1.179
local terms energy: -65.334913
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -17.586
flat angles C4'-P-C4' energy: -13.311
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -7.215
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: 8
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -169.470660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.470660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.495294 (E_RNA)
where:
Base-Base interactions energy: -104.497
where: short stacking energy: -42.898
Base-Backbone interact. energy: 1.307
local terms energy: -66.304816
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -13.255
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -10.600
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: 8, replica: 6
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -173.136054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.263663 (E_RNA)
where:
Base-Base interactions energy: -113.213
where: short stacking energy: -49.719
Base-Backbone interact. energy: -0.144
local terms energy: -59.907123
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -16.193
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -4.376
tors. eta vs tors. theta energy: -6.208
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: 1, replica: 2
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -242.909812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.012637 (E_RNA)
where:
Base-Base interactions energy: -161.087
where: short stacking energy: -86.841
Base-Backbone interact. energy: -0.254
local terms energy: -81.671037
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -11.524
flat angles C4'-P-C4' energy: -18.633
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: -23.614
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: 3
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -229.322144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.322144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.441674 (E_RNA)
where:
Base-Base interactions energy: -142.122
where: short stacking energy: -72.143
Base-Backbone interact. energy: -0.048
local terms energy: -87.271677
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -10.743
tors. eta vs tors. theta energy: -20.746
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: 7
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -207.300006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.300006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.320551 (E_RNA)
where:
Base-Base interactions energy: -133.051
where: short stacking energy: -51.139
Base-Backbone interact. energy: -0.570
local terms energy: -73.699867
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -14.738
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -9.659
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: 4, replica: 5
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -197.654703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.654703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.661078 (E_RNA)
where:
Base-Base interactions energy: -125.160
where: short stacking energy: -49.018
Base-Backbone interact. energy: -0.168
local terms energy: -72.333360
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -15.811
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -11.824
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: 5, replica: 4
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -188.216117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.216117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.287611 (E_RNA)
where:
Base-Base interactions energy: -115.120
where: short stacking energy: -55.204
Base-Backbone interact. energy: -0.901
local terms energy: -72.266176
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -18.633
flat angles C4'-P-C4' energy: -15.469
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -10.944
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: 6, replica: 8
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -188.259511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.259511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.265835 (E_RNA)
where:
Base-Base interactions energy: -127.993
where: short stacking energy: -57.347
Base-Backbone interact. energy: 0.133
local terms energy: -60.405482
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -12.447
flat angles C4'-P-C4' energy: -12.870
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -12.558
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: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -170.254904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.669474 (E_RNA)
where:
Base-Base interactions energy: -110.676
where: short stacking energy: -45.732
Base-Backbone interact. energy: 0.234
local terms energy: -60.227370
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -10.505
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -1.296
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: 431
Temperature: 1.350000
Total energy: -167.300047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.447537 (E_RNA)
where:
Base-Base interactions energy: -111.964
where: short stacking energy: -57.196
Base-Backbone interact. energy: -0.260
local terms energy: -55.223519
where:
bonds (distance) C4'-P energy: -10.107
bonds (distance) P-C4' energy: -12.431
flat angles C4'-P-C4' energy: -12.943
flat angles P-C4'-P energy: -9.314
tors. eta vs tors. theta energy: -10.428
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: 1, replica: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -229.338004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.338004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.338004 (E_RNA)
where:
Base-Base interactions energy: -141.255
where: short stacking energy: -77.747
Base-Backbone interact. energy: -0.039
local terms energy: -88.044120
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -20.006
flat angles P-C4'-P energy: -8.288
tors. eta vs tors. theta energy: -21.926
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: 2
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -236.553722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.553722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.553722 (E_RNA)
where:
Base-Base interactions energy: -155.511
where: short stacking energy: -77.475
Base-Backbone interact. energy: -0.381
local terms energy: -80.661868
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -15.591
flat angles C4'-P-C4' energy: -20.142
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -19.829
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: 3, replica: 7
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -202.184952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.184952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.276338 (E_RNA)
where:
Base-Base interactions energy: -126.590
where: short stacking energy: -56.545
Base-Backbone interact. energy: -0.602
local terms energy: -75.084158
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -10.576
flat angles C4'-P-C4' energy: -20.101
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -11.199
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -214.680059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.680059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.772102 (E_RNA)
where:
Base-Base interactions energy: -136.491
where: short stacking energy: -62.544
Base-Backbone interact. energy: -0.206
local terms energy: -78.074284
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -13.066
tors. eta vs tors. theta energy: -13.790
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: 8
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -169.033995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.033995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.167404 (E_RNA)
where:
Base-Base interactions energy: -101.643
where: short stacking energy: -39.072
Base-Backbone interact. energy: -0.831
local terms energy: -66.693147
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -7.721
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: 4
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -181.352668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.352668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.387433 (E_RNA)
where:
Base-Base interactions energy: -118.140
where: short stacking energy: -50.639
Base-Backbone interact. energy: -0.771
local terms energy: -62.476018
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -12.214
flat angles C4'-P-C4' energy: -12.054
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -11.036
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: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -159.442888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.442888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.073608 (E_RNA)
where:
Base-Base interactions energy: -104.783
where: short stacking energy: -54.553
Base-Backbone interact. energy: 1.571
local terms energy: -56.862261
where:
bonds (distance) C4'-P energy: -13.455
bonds (distance) P-C4' energy: -9.860
flat angles C4'-P-C4' energy: -11.820
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -10.909
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -164.291935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.291935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.570520 (E_RNA)
where:
Base-Base interactions energy: -117.754
where: short stacking energy: -37.785
Base-Backbone interact. energy: -0.355
local terms energy: -46.462108
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -16.316
flat angles C4'-P-C4' energy: -12.481
flat angles P-C4'-P energy: -9.871
tors. eta vs tors. theta energy: 5.162
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -237.066915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.066915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.066915 (E_RNA)
where:
Base-Base interactions energy: -154.605
where: short stacking energy: -83.048
Base-Backbone interact. energy: -0.000
local terms energy: -82.461945
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -15.393
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -22.071
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: 7
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -209.786447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.786447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.849092 (E_RNA)
where:
Base-Base interactions energy: -136.430
where: short stacking energy: -60.275
Base-Backbone interact. energy: -0.135
local terms energy: -73.283397
where:
bonds (distance) C4'-P energy: -14.855
bonds (distance) P-C4' energy: -16.981
flat angles C4'-P-C4' energy: -16.901
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -12.420
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: 2
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -236.622229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.622229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.131508 (E_RNA)
where:
Base-Base interactions energy: -155.659
where: short stacking energy: -74.045
Base-Backbone interact. energy: -0.030
local terms energy: -81.441822
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -18.908
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -18.233
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: 4, replica: 5
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -225.372962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.372962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.445159 (E_RNA)
where:
Base-Base interactions energy: -145.428
where: short stacking energy: -64.881
Base-Backbone interact. energy: -0.004
local terms energy: -80.012244
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -16.785
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -19.708
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: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -176.135392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.135392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.012952 (E_RNA)
where:
Base-Base interactions energy: -107.484
where: short stacking energy: -45.416
Base-Backbone interact. energy: -0.246
local terms energy: -69.282199
where:
bonds (distance) C4'-P energy: -10.886
bonds (distance) P-C4' energy: -19.053
flat angles C4'-P-C4' energy: -17.161
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -7.643
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -171.680549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.680549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.781342 (E_RNA)
where:
Base-Base interactions energy: -117.605
where: short stacking energy: -54.197
Base-Backbone interact. energy: -0.063
local terms energy: -54.114113
where:
bonds (distance) C4'-P energy: -9.990
bonds (distance) P-C4' energy: -9.861
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -8.162
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -177.743568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.870617 (E_RNA)
where:
Base-Base interactions energy: -107.685
where: short stacking energy: -46.014
Base-Backbone interact. energy: -0.438
local terms energy: -69.747604
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -15.271
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -6.303
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: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -151.054374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.054374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.074268 (E_RNA)
where:
Base-Base interactions energy: -98.660
where: short stacking energy: -40.829
Base-Backbone interact. energy: -0.788
local terms energy: -51.626145
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -9.519
flat angles P-C4'-P energy: -7.414
tors. eta vs tors. theta energy: 2.480
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: 1, replica: 3
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -234.430210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.430210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.430210 (E_RNA)
where:
Base-Base interactions energy: -149.727
where: short stacking energy: -77.881
Base-Backbone interact. energy: -0.000
local terms energy: -84.702840
where:
bonds (distance) C4'-P energy: -13.257
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -18.952
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -24.785
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: 7
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -209.893969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.893969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.916369 (E_RNA)
where:
Base-Base interactions energy: -138.218
where: short stacking energy: -63.266
Base-Backbone interact. energy: -0.281
local terms energy: -71.417178
where:
bonds (distance) C4'-P energy: -14.163
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -18.941
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -9.445
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -234.486058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.486058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.647562 (E_RNA)
where:
Base-Base interactions energy: -155.061
where: short stacking energy: -76.267
Base-Backbone interact. energy: -0.859
local terms energy: -78.727358
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -9.397
tors. eta vs tors. theta energy: -20.973
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -219.671823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.671823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.673072 (E_RNA)
where:
Base-Base interactions energy: -141.505
where: short stacking energy: -70.514
Base-Backbone interact. energy: -0.223
local terms energy: -77.945614
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -15.341
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -19.203
Dist. restrs. and SS energy: 0.001 (S_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: 434
Temperature: 1.157143
Total energy: -166.958979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.958979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.040581 (E_RNA)
where:
Base-Base interactions energy: -103.252
where: short stacking energy: -44.934
Base-Backbone interact. energy: 0.160
local terms energy: -63.948786
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -18.798
flat angles P-C4'-P energy: -2.379
tors. eta vs tors. theta energy: -8.220
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: 434
Temperature: 1.221429
Total energy: -175.252361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.252361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.504410 (E_RNA)
where:
Base-Base interactions energy: -96.693
where: short stacking energy: -44.080
Base-Backbone interact. energy: -0.030
local terms energy: -78.780555
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -9.762
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -160.905576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.341434 (E_RNA)
where:
Base-Base interactions energy: -102.828
where: short stacking energy: -47.893
Base-Backbone interact. energy: -0.419
local terms energy: -58.094245
where:
bonds (distance) C4'-P energy: -17.934
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -9.878
flat angles P-C4'-P energy: -7.322
tors. eta vs tors. theta energy: -5.303
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -167.717834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.205502 (E_RNA)
where:
Base-Base interactions energy: -105.876
where: short stacking energy: -48.718
Base-Backbone interact. energy: 0.069
local terms energy: -62.398608
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -16.224
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -5.573
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: 3
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -235.004231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.020057 (E_RNA)
where:
Base-Base interactions energy: -145.637
where: short stacking energy: -71.210
Base-Backbone interact. energy: -0.000
local terms energy: -89.382795
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -24.609
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -230.487590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.487590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.512343 (E_RNA)
where:
Base-Base interactions energy: -154.568
where: short stacking energy: -73.322
Base-Backbone interact. energy: -1.127
local terms energy: -74.817574
where:
bonds (distance) C4'-P energy: -13.052
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -14.438
tors. eta vs tors. theta energy: -15.850
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: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -206.235165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.448250 (E_RNA)
where:
Base-Base interactions energy: -128.951
where: short stacking energy: -54.303
Base-Backbone interact. energy: 0.053
local terms energy: -77.550008
where:
bonds (distance) C4'-P energy: -15.554
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -17.619
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -11.446
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -218.584792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.584792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.732149 (E_RNA)
where:
Base-Base interactions energy: -135.896
where: short stacking energy: -72.962
Base-Backbone interact. energy: -0.124
local terms energy: -82.712274
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -17.837
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: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -168.480192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.480192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.500361 (E_RNA)
where:
Base-Base interactions energy: -103.094
where: short stacking energy: -45.240
Base-Backbone interact. energy: -0.353
local terms energy: -65.053818
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -15.653
flat angles C4'-P-C4' energy: -19.824
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -4.673
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: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -183.397706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.397706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.425023 (E_RNA)
where:
Base-Base interactions energy: -119.006
where: short stacking energy: -57.895
Base-Backbone interact. energy: -0.041
local terms energy: -64.378811
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -9.663
flat angles C4'-P-C4' energy: -18.047
flat angles P-C4'-P energy: -6.461
tors. eta vs tors. theta energy: -14.661
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: 6
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -158.669197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.669197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.669197 (E_RNA)
where:
Base-Base interactions energy: -103.456
where: short stacking energy: -42.300
Base-Backbone interact. energy: -0.661
local terms energy: -54.551521
where:
bonds (distance) C4'-P energy: -9.261
bonds (distance) P-C4' energy: -15.265
flat angles C4'-P-C4' energy: -16.177
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -5.588
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: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -161.373851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.373851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.373851 (E_RNA)
where:
Base-Base interactions energy: -115.002
where: short stacking energy: -51.630
Base-Backbone interact. energy: -1.134
local terms energy: -45.237219
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -11.008
flat angles C4'-P-C4' energy: -10.775
flat angles P-C4'-P energy: -0.705
tors. eta vs tors. theta energy: -6.954
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: 1, replica: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -239.895659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.895659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.931912 (E_RNA)
where:
Base-Base interactions energy: -155.804
where: short stacking energy: -78.980
Base-Backbone interact. energy: -0.002
local terms energy: -84.125352
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -20.951
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -228.725169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.725169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.774748 (E_RNA)
where:
Base-Base interactions energy: -153.061
where: short stacking energy: -77.885
Base-Backbone interact. energy: -0.028
local terms energy: -75.685135
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -4.932
tors. eta vs tors. theta energy: -19.938
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: 2
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -218.924291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.924291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.081644 (E_RNA)
where:
Base-Base interactions energy: -141.187
where: short stacking energy: -68.414
Base-Backbone interact. energy: -0.161
local terms energy: -77.733187
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -17.214
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: 7
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -191.367011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.367011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.413124 (E_RNA)
where:
Base-Base interactions energy: -126.854
where: short stacking energy: -47.934
Base-Backbone interact. energy: -0.219
local terms energy: -64.340614
where:
bonds (distance) C4'-P energy: -12.962
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -17.970
flat angles P-C4'-P energy: -1.667
tors. eta vs tors. theta energy: -10.017
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -178.747101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.747101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.830701 (E_RNA)
where:
Base-Base interactions energy: -115.575
where: short stacking energy: -51.892
Base-Backbone interact. energy: -0.089
local terms energy: -63.167113
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -14.115
flat angles C4'-P-C4' energy: -16.620
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -7.288
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -177.651945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.651945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.708978 (E_RNA)
where:
Base-Base interactions energy: -111.803
where: short stacking energy: -50.514
Base-Backbone interact. energy: -0.025
local terms energy: -65.880663
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -11.564
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -7.313
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -164.036901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.036901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.099498 (E_RNA)
where:
Base-Base interactions energy: -102.046
where: short stacking energy: -39.241
Base-Backbone interact. energy: -0.149
local terms energy: -61.904054
where:
bonds (distance) C4'-P energy: -10.595
bonds (distance) P-C4' energy: -18.215
flat angles C4'-P-C4' energy: -20.071
flat angles P-C4'-P energy: -10.108
tors. eta vs tors. theta energy: -2.915
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: 8, replica: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -162.004544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.004544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.112250 (E_RNA)
where:
Base-Base interactions energy: -112.277
where: short stacking energy: -44.513
Base-Backbone interact. energy: -0.312
local terms energy: -49.523044
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -19.259
flat angles P-C4'-P energy: -4.608
tors. eta vs tors. theta energy: -2.209
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: 1, replica: 3
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -241.855050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.855050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.894546 (E_RNA)
where:
Base-Base interactions energy: -155.040
where: short stacking energy: -74.169
Base-Backbone interact. energy: -0.000
local terms energy: -86.854532
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -22.937
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -227.180048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.180048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.359141 (E_RNA)
where:
Base-Base interactions energy: -152.372
where: short stacking energy: -72.825
Base-Backbone interact. energy: -0.653
local terms energy: -74.333761
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -16.115
flat angles C4'-P-C4' energy: -14.205
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: -15.652
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -222.137020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.137020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.155162 (E_RNA)
where:
Base-Base interactions energy: -146.391
where: short stacking energy: -62.402
Base-Backbone interact. energy: -1.124
local terms energy: -74.640410
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -12.772
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -8.847
tors. eta vs tors. theta energy: -18.528
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -200.703903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.703903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.781897 (E_RNA)
where:
Base-Base interactions energy: -130.279
where: short stacking energy: -56.216
Base-Backbone interact. energy: -0.184
local terms energy: -70.318907
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -13.237
flat angles C4'-P-C4' energy: -18.026
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -10.566
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: 4
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -180.098986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.098986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.150409 (E_RNA)
where:
Base-Base interactions energy: -123.722
where: short stacking energy: -56.251
Base-Backbone interact. energy: 0.062
local terms energy: -56.490401
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -9.635
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -8.854
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -188.111566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.111566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.278902 (E_RNA)
where:
Base-Base interactions energy: -129.229
where: short stacking energy: -56.716
Base-Backbone interact. energy: -0.101
local terms energy: -58.948939
where:
bonds (distance) C4'-P energy: -15.517
bonds (distance) P-C4' energy: -10.379
flat angles C4'-P-C4' energy: -10.452
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -9.693
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -175.183427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.183427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.326385 (E_RNA)
where:
Base-Base interactions energy: -114.034
where: short stacking energy: -49.696
Base-Backbone interact. energy: -0.915
local terms energy: -60.377068
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -11.377
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -4.710
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: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -142.960584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.960584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.048099 (E_RNA)
where:
Base-Base interactions energy: -99.422
where: short stacking energy: -35.836
Base-Backbone interact. energy: 4.107
local terms energy: -47.732377
where:
bonds (distance) C4'-P energy: -11.030
bonds (distance) P-C4' energy: -8.577
flat angles C4'-P-C4' energy: -17.008
flat angles P-C4'-P energy: -7.382
tors. eta vs tors. theta energy: -3.734
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: 1, replica: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -238.553414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.553414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.680560 (E_RNA)
where:
Base-Base interactions energy: -150.614
where: short stacking energy: -74.096
Base-Backbone interact. energy: -0.000
local terms energy: -88.066733
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -18.793
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -21.863
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: 2
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -227.199048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.199048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.204063 (E_RNA)
where:
Base-Base interactions energy: -153.630
where: short stacking energy: -68.339
Base-Backbone interact. energy: -0.159
local terms energy: -73.414487
where:
bonds (distance) C4'-P energy: -10.467
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -12.079
tors. eta vs tors. theta energy: -18.600
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -248.807433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.990573 (E_RNA)
where:
Base-Base interactions energy: -155.481
where: short stacking energy: -83.685
Base-Backbone interact. energy: -0.021
local terms energy: -93.488980
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -20.422
flat angles C4'-P-C4' energy: -20.467
flat angles P-C4'-P energy: -12.171
tors. eta vs tors. theta energy: -25.263
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: 7
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -204.869280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.869280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.869280 (E_RNA)
where:
Base-Base interactions energy: -138.519
where: short stacking energy: -55.110
Base-Backbone interact. energy: -0.343
local terms energy: -66.006922
where:
bonds (distance) C4'-P energy: -14.631
bonds (distance) P-C4' energy: -17.740
flat angles C4'-P-C4' energy: -13.273
flat angles P-C4'-P energy: -8.662
tors. eta vs tors. theta energy: -11.700
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: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -186.749410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.749410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.097688 (E_RNA)
where:
Base-Base interactions energy: -113.754
where: short stacking energy: -55.069
Base-Backbone interact. energy: 0.115
local terms energy: -73.458185
where:
bonds (distance) C4'-P energy: -18.987
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -7.581
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -169.601585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.601585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.834339 (E_RNA)
where:
Base-Base interactions energy: -107.049
where: short stacking energy: -44.243
Base-Backbone interact. energy: -0.237
local terms energy: -62.548301
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: 1.462
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: 1
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -155.800723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.800723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.832712 (E_RNA)
where:
Base-Base interactions energy: -100.389
where: short stacking energy: -42.969
Base-Backbone interact. energy: 0.762
local terms energy: -56.206308
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -12.431
flat angles C4'-P-C4' energy: -14.860
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -3.492
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -151.948404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.948404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.965350 (E_RNA)
where:
Base-Base interactions energy: -99.532
where: short stacking energy: -41.078
Base-Backbone interact. energy: -0.700
local terms energy: -51.733950
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -9.052
flat angles P-C4'-P energy: -5.714
tors. eta vs tors. theta energy: -7.126
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -252.836030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.836030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.841335 (E_RNA)
where:
Base-Base interactions energy: -160.665
where: short stacking energy: -78.094
Base-Backbone interact. energy: -0.100
local terms energy: -92.075961
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -20.186
flat angles P-C4'-P energy: -14.060
tors. eta vs tors. theta energy: -22.235
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -246.544848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.544848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.584658 (E_RNA)
where:
Base-Base interactions energy: -160.093
where: short stacking energy: -78.596
Base-Backbone interact. energy: -0.347
local terms energy: -86.144463
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -21.783
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -215.722440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.754948 (E_RNA)
where:
Base-Base interactions energy: -139.132
where: short stacking energy: -66.067
Base-Backbone interact. energy: -1.248
local terms energy: -75.375329
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -12.985
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -15.640
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: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -186.022006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.022006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.130121 (E_RNA)
where:
Base-Base interactions energy: -120.064
where: short stacking energy: -49.209
Base-Backbone interact. energy: -0.966
local terms energy: -65.099550
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -2.980
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: 5, replica: 7
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -193.428995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.428995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.713120 (E_RNA)
where:
Base-Base interactions energy: -129.861
where: short stacking energy: -59.017
Base-Backbone interact. energy: -0.212
local terms energy: -63.639489
where:
bonds (distance) C4'-P energy: -18.922
bonds (distance) P-C4' energy: -11.520
flat angles C4'-P-C4' energy: -8.386
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -12.871
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: 1
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -173.377100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.377100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.486768 (E_RNA)
where:
Base-Base interactions energy: -110.435
where: short stacking energy: -44.839
Base-Backbone interact. energy: 0.739
local terms energy: -63.790764
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -11.330
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -4.833
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: 4
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -153.201743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.201743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.277134 (E_RNA)
where:
Base-Base interactions energy: -103.595
where: short stacking energy: -43.911
Base-Backbone interact. energy: -0.468
local terms energy: -49.213587
where:
bonds (distance) C4'-P energy: -11.647
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -6.984
flat angles P-C4'-P energy: -8.284
tors. eta vs tors. theta energy: -3.841
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: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -175.360449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.360449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.380100 (E_RNA)
where:
Base-Base interactions energy: -114.008
where: short stacking energy: -42.481
Base-Backbone interact. energy: -0.424
local terms energy: -60.948369
where:
bonds (distance) C4'-P energy: -10.909
bonds (distance) P-C4' energy: -11.972
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -4.762
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: 1, replica: 5
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -237.903841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.903841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.041423 (E_RNA)
where:
Base-Base interactions energy: -157.566
where: short stacking energy: -75.866
Base-Backbone interact. energy: 0.313
local terms energy: -80.788814
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -12.919
tors. eta vs tors. theta energy: -19.523
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -240.960576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.960576 (E_RNA)
where:
Base-Base interactions energy: -151.474
where: short stacking energy: -71.667
Base-Backbone interact. energy: -0.507
local terms energy: -88.979868
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -18.409
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -19.663
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: 3, replica: 8
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -198.918860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.918860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.918860 (E_RNA)
where:
Base-Base interactions energy: -133.600
where: short stacking energy: -63.816
Base-Backbone interact. energy: -0.125
local terms energy: -65.194778
where:
bonds (distance) C4'-P energy: -11.942
bonds (distance) P-C4' energy: -19.392
flat angles C4'-P-C4' energy: -12.914
flat angles P-C4'-P energy: -9.790
tors. eta vs tors. theta energy: -11.157
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: 2
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -224.618737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.618737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.666283 (E_RNA)
where:
Base-Base interactions energy: -148.501
where: short stacking energy: -71.940
Base-Backbone interact. energy: -0.643
local terms energy: -75.522810
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -13.968
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -16.155
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: 7
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -196.852134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.852134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.379883 (E_RNA)
where:
Base-Base interactions energy: -133.603
where: short stacking energy: -58.409
Base-Backbone interact. energy: -0.513
local terms energy: -63.263525
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -12.267
flat angles C4'-P-C4' energy: -16.909
flat angles P-C4'-P energy: -6.920
tors. eta vs tors. theta energy: -13.463
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: 6, replica: 1
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -165.832511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.101625 (E_RNA)
where:
Base-Base interactions energy: -106.071
where: short stacking energy: -47.819
Base-Backbone interact. energy: 0.001
local terms energy: -60.032205
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -16.086
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -0.588
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: 6
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -181.381815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.471158 (E_RNA)
where:
Base-Base interactions energy: -116.695
where: short stacking energy: -47.318
Base-Backbone interact. energy: -0.185
local terms energy: -64.591226
where:
bonds (distance) C4'-P energy: -19.323
bonds (distance) P-C4' energy: -13.269
flat angles C4'-P-C4' energy: -17.242
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -6.433
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: 4
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -154.332476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.332476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.630538 (E_RNA)
where:
Base-Base interactions energy: -98.963
where: short stacking energy: -46.370
Base-Backbone interact. energy: -0.273
local terms energy: -55.394372
where:
bonds (distance) C4'-P energy: -10.714
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -17.841
flat angles P-C4'-P energy: -9.989
tors. eta vs tors. theta energy: -4.433
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: 5
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -243.253509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.253509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.343132 (E_RNA)
where:
Base-Base interactions energy: -146.833
where: short stacking energy: -65.755
Base-Backbone interact. energy: -0.007
local terms energy: -96.503102
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -17.989
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -23.460
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -253.075603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.075603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.075603 (E_RNA)
where:
Base-Base interactions energy: -165.710
where: short stacking energy: -85.717
Base-Backbone interact. energy: -0.331
local terms energy: -87.034329
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -15.148
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -25.160
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: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -190.520061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.520061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.749241 (E_RNA)
where:
Base-Base interactions energy: -121.533
where: short stacking energy: -60.200
Base-Backbone interact. energy: -0.097
local terms energy: -69.119442
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -13.485
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -11.940
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: 2
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -235.346190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.346190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.365740 (E_RNA)
where:
Base-Base interactions energy: -150.955
where: short stacking energy: -69.263
Base-Backbone interact. energy: 0.529
local terms energy: -84.939557
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -12.958
flat angles P-C4'-P energy: -13.730
tors. eta vs tors. theta energy: -20.358
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: 5, replica: 7
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -197.521068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.655293 (E_RNA)
where:
Base-Base interactions energy: -133.972
where: short stacking energy: -64.306
Base-Backbone interact. energy: -0.105
local terms energy: -63.578132
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -5.132
tors. eta vs tors. theta energy: -12.169
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -187.524341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.524341 (E_RNA)
where:
Base-Base interactions energy: -126.764
where: short stacking energy: -54.441
Base-Backbone interact. energy: 0.281
local terms energy: -61.041724
where:
bonds (distance) C4'-P energy: -8.126
bonds (distance) P-C4' energy: -12.664
flat angles C4'-P-C4' energy: -15.468
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -12.831
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: 7, replica: 1
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -152.667330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.888669 (E_RNA)
where:
Base-Base interactions energy: -95.119
where: short stacking energy: -36.916
Base-Backbone interact. energy: -0.021
local terms energy: -57.749023
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -4.130
tors. eta vs tors. theta energy: -2.915
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: 8, replica: 4
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -144.477458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.477458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.581128 (E_RNA)
where:
Base-Base interactions energy: -96.040
where: short stacking energy: -38.008
Base-Backbone interact. energy: 0.613
local terms energy: -49.154568
where:
bonds (distance) C4'-P energy: -11.291
bonds (distance) P-C4' energy: -15.143
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -9.601
tors. eta vs tors. theta energy: -0.726
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: 1, replica: 3
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -256.384414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.384414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.401038 (E_RNA)
where:
Base-Base interactions energy: -164.406
where: short stacking energy: -81.408
Base-Backbone interact. energy: -0.000
local terms energy: -91.995243
where:
bonds (distance) C4'-P energy: -15.351
bonds (distance) P-C4' energy: -15.434
flat angles C4'-P-C4' energy: -20.671
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -24.521
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -251.008413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.015920 (E_RNA)
where:
Base-Base interactions energy: -164.237
where: short stacking energy: -79.823
Base-Backbone interact. energy: -0.351
local terms energy: -86.428315
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -8.815
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -222.947111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.947111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.998631 (E_RNA)
where:
Base-Base interactions energy: -142.858
where: short stacking energy: -65.874
Base-Backbone interact. energy: -0.414
local terms energy: -79.727073
where:
bonds (distance) C4'-P energy: -15.504
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -10.344
tors. eta vs tors. theta energy: -20.995
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: 8
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -192.574269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.574269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.756532 (E_RNA)
where:
Base-Base interactions energy: -124.981
where: short stacking energy: -60.045
Base-Backbone interact. energy: -0.296
local terms energy: -67.479731
where:
bonds (distance) C4'-P energy: -13.502
bonds (distance) P-C4' energy: -15.177
flat angles C4'-P-C4' energy: -21.149
flat angles P-C4'-P energy: -7.948
tors. eta vs tors. theta energy: -9.704
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: 6
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -190.694853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.694853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.990665 (E_RNA)
where:
Base-Base interactions energy: -119.697
where: short stacking energy: -58.758
Base-Backbone interact. energy: -0.395
local terms energy: -70.898782
where:
bonds (distance) C4'-P energy: -16.783
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -14.996
flat angles P-C4'-P energy: -6.925
tors. eta vs tors. theta energy: -15.738
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: 442
Temperature: 1.221429
Total energy: -192.198339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.198339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.246803 (E_RNA)
where:
Base-Base interactions energy: -122.959
where: short stacking energy: -50.237
Base-Backbone interact. energy: -0.012
local terms energy: -69.276251
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -15.053
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -9.295
tors. eta vs tors. theta energy: -14.143
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: 7, replica: 1
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -154.223385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.223385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.328495 (E_RNA)
where:
Base-Base interactions energy: -101.670
where: short stacking energy: -36.729
Base-Backbone interact. energy: -0.383
local terms energy: -52.275846
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -9.576
flat angles C4'-P-C4' energy: -13.322
flat angles P-C4'-P energy: -10.763
tors. eta vs tors. theta energy: -1.117
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -151.895155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.895155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.353299 (E_RNA)
where:
Base-Base interactions energy: -110.143
where: short stacking energy: -42.719
Base-Backbone interact. energy: 0.926
local terms energy: -43.136677
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -11.349
flat angles C4'-P-C4' energy: -13.040
flat angles P-C4'-P energy: -5.014
tors. eta vs tors. theta energy: 2.743
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -254.405478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.405478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.435048 (E_RNA)
where:
Base-Base interactions energy: -166.764
where: short stacking energy: -82.723
Base-Backbone interact. energy: -0.001
local terms energy: -87.670647
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -24.373
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -249.618920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.618920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.796521 (E_RNA)
where:
Base-Base interactions energy: -163.705
where: short stacking energy: -82.784
Base-Backbone interact. energy: -0.009
local terms energy: -86.083083
where:
bonds (distance) C4'-P energy: -13.497
bonds (distance) P-C4' energy: -17.187
flat angles C4'-P-C4' energy: -18.527
flat angles P-C4'-P energy: -12.919
tors. eta vs tors. theta energy: -23.953
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: 2
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -212.221715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.221715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.650979 (E_RNA)
where:
Base-Base interactions energy: -140.882
where: short stacking energy: -68.191
Base-Backbone interact. energy: -0.051
local terms energy: -71.717886
where:
bonds (distance) C4'-P energy: -13.691
bonds (distance) P-C4' energy: -13.215
flat angles C4'-P-C4' energy: -16.983
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -15.700
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: 8
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -185.265231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.265231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.396225 (E_RNA)
where:
Base-Base interactions energy: -116.597
where: short stacking energy: -50.754
Base-Backbone interact. energy: -0.333
local terms energy: -68.465900
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -16.376
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -6.020
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -201.251084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.563629 (E_RNA)
where:
Base-Base interactions energy: -136.575
where: short stacking energy: -65.673
Base-Backbone interact. energy: -0.649
local terms energy: -64.340043
where:
bonds (distance) C4'-P energy: -4.954
bonds (distance) P-C4' energy: -13.831
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -18.902
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: 1
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -187.976416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.976416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.068803 (E_RNA)
where:
Base-Base interactions energy: -114.440
where: short stacking energy: -43.562
Base-Backbone interact. energy: 1.268
local terms energy: -74.897648
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -10.008
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -165.634120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.634120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.748480 (E_RNA)
where:
Base-Base interactions energy: -103.180
where: short stacking energy: -40.912
Base-Backbone interact. energy: -0.296
local terms energy: -62.271682
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -2.523
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: 8, replica: 4
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -154.634687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.645728 (E_RNA)
where:
Base-Base interactions energy: -109.116
where: short stacking energy: -52.122
Base-Backbone interact. energy: -0.093
local terms energy: -45.437294
where:
bonds (distance) C4'-P energy: -10.400
bonds (distance) P-C4' energy: -13.785
flat angles C4'-P-C4' energy: -15.572
flat angles P-C4'-P energy: -1.831
tors. eta vs tors. theta energy: -3.850
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: 1, replica: 3
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -250.239075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.239075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.274533 (E_RNA)
where:
Base-Base interactions energy: -160.596
where: short stacking energy: -77.596
Base-Backbone interact. energy: -0.308
local terms energy: -89.371201
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -14.398
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -23.272
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -242.682744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.876160 (E_RNA)
where:
Base-Base interactions energy: -157.189
where: short stacking energy: -79.793
Base-Backbone interact. energy: -0.149
local terms energy: -85.538437
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -19.555
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -21.866
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: 444
Temperature: 1.028571
Total energy: -213.059945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.059945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.132867 (E_RNA)
where:
Base-Base interactions energy: -146.083
where: short stacking energy: -64.272
Base-Backbone interact. energy: 0.058
local terms energy: -67.108482
where:
bonds (distance) C4'-P energy: -8.893
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -13.469
flat angles P-C4'-P energy: -9.772
tors. eta vs tors. theta energy: -15.884
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: 444
Temperature: 1.092857
Total energy: -180.855155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.855155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.888056 (E_RNA)
where:
Base-Base interactions energy: -119.339
where: short stacking energy: -53.450
Base-Backbone interact. energy: -0.379
local terms energy: -61.169956
where:
bonds (distance) C4'-P energy: -12.366
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -14.595
flat angles P-C4'-P energy: -8.019
tors. eta vs tors. theta energy: -9.631
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: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -201.041967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.041967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.157597 (E_RNA)
where:
Base-Base interactions energy: -128.520
where: short stacking energy: -59.051
Base-Backbone interact. energy: 0.211
local terms energy: -72.848756
where:
bonds (distance) C4'-P energy: -12.419
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -19.742
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: 1
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -183.213793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.213793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.225840 (E_RNA)
where:
Base-Base interactions energy: -132.166
where: short stacking energy: -53.878
Base-Backbone interact. energy: -0.282
local terms energy: -50.777608
where:
bonds (distance) C4'-P energy: -10.239
bonds (distance) P-C4' energy: -11.202
flat angles C4'-P-C4' energy: -9.249
flat angles P-C4'-P energy: -10.333
tors. eta vs tors. theta energy: -9.755
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: 7, replica: 4
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -151.103232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.103232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.239224 (E_RNA)
where:
Base-Base interactions energy: -103.006
where: short stacking energy: -46.824
Base-Backbone interact. energy: -0.224
local terms energy: -48.009468
where:
bonds (distance) C4'-P energy: -10.757
bonds (distance) P-C4' energy: -9.554
flat angles C4'-P-C4' energy: -16.060
flat angles P-C4'-P energy: -5.936
tors. eta vs tors. theta energy: -5.702
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: 8, replica: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -145.679779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.972407 (E_RNA)
where:
Base-Base interactions energy: -86.150
where: short stacking energy: -37.999
Base-Backbone interact. energy: 2.745
local terms energy: -62.566648
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -10.715
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -1.775
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: 3
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -246.952466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.952466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.998894 (E_RNA)
where:
Base-Base interactions energy: -166.814
where: short stacking energy: -85.503
Base-Backbone interact. energy: -0.010
local terms energy: -80.174695
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -14.132
flat angles P-C4'-P energy: -6.826
tors. eta vs tors. theta energy: -23.807
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: 5
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -250.503932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.503932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.534554 (E_RNA)
where:
Base-Base interactions energy: -168.021
where: short stacking energy: -81.272
Base-Backbone interact. energy: -0.174
local terms energy: -82.338955
where:
bonds (distance) C4'-P energy: -12.558
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -23.791
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -225.909705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.909705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.963123 (E_RNA)
where:
Base-Base interactions energy: -141.254
where: short stacking energy: -64.447
Base-Backbone interact. energy: -0.057
local terms energy: -84.652136
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -17.606
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -18.772
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: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -200.412758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.412758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.617367 (E_RNA)
where:
Base-Base interactions energy: -122.741
where: short stacking energy: -61.442
Base-Backbone interact. energy: -0.364
local terms energy: -77.512284
where:
bonds (distance) C4'-P energy: -18.760
bonds (distance) P-C4' energy: -18.438
flat angles C4'-P-C4' energy: -15.122
flat angles P-C4'-P energy: -3.948
tors. eta vs tors. theta energy: -21.244
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: 8
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -189.554974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.554974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.585547 (E_RNA)
where:
Base-Base interactions energy: -118.394
where: short stacking energy: -49.893
Base-Backbone interact. energy: -0.060
local terms energy: -71.131247
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -13.557
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -11.831
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: 6, replica: 4
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -174.060377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.060377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.102738 (E_RNA)
where:
Base-Base interactions energy: -117.077
where: short stacking energy: -45.690
Base-Backbone interact. energy: -0.339
local terms energy: -56.686486
where:
bonds (distance) C4'-P energy: -9.310
bonds (distance) P-C4' energy: -12.365
flat angles C4'-P-C4' energy: -16.926
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -2.956
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: 7, replica: 1
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -176.263232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.263232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.329263 (E_RNA)
where:
Base-Base interactions energy: -119.067
where: short stacking energy: -47.140
Base-Backbone interact. energy: 0.078
local terms energy: -57.340591
where:
bonds (distance) C4'-P energy: -13.148
bonds (distance) P-C4' energy: -14.304
flat angles C4'-P-C4' energy: -15.464
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -2.830
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -152.929419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.929419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.063634 (E_RNA)
where:
Base-Base interactions energy: -109.193
where: short stacking energy: -48.581
Base-Backbone interact. energy: -0.435
local terms energy: -43.435764
where:
bonds (distance) C4'-P energy: -9.419
bonds (distance) P-C4' energy: -11.037
flat angles C4'-P-C4' energy: -12.716
flat angles P-C4'-P energy: -5.818
tors. eta vs tors. theta energy: -4.446
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: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -254.256197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.256197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.256197 (E_RNA)
where:
Base-Base interactions energy: -162.925
where: short stacking energy: -80.153
Base-Backbone interact. energy: -0.404
local terms energy: -90.927525
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -16.824
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -23.915
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: 3
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -245.719969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.719969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.733605 (E_RNA)
where:
Base-Base interactions energy: -160.104
where: short stacking energy: -82.795
Base-Backbone interact. energy: 0.514
local terms energy: -86.143791
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -15.287
flat angles C4'-P-C4' energy: -20.833
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -23.161
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -215.255537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.255537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.278200 (E_RNA)
where:
Base-Base interactions energy: -139.616
where: short stacking energy: -69.186
Base-Backbone interact. energy: -0.076
local terms energy: -75.585693
where:
bonds (distance) C4'-P energy: -12.521
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -13.038
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -20.453
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: 446
Temperature: 1.092857
Total energy: -218.729611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.729611 (E_RNA)
where:
Base-Base interactions energy: -140.716
where: short stacking energy: -62.528
Base-Backbone interact. energy: -0.010
local terms energy: -78.003770
where:
bonds (distance) C4'-P energy: -12.326
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -13.594
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -20.488
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: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -205.544627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.544627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.565976 (E_RNA)
where:
Base-Base interactions energy: -133.871
where: short stacking energy: -54.076
Base-Backbone interact. energy: -0.173
local terms energy: -71.522064
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -19.018
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -9.402
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: 6, replica: 4
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -182.524623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.524623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.524623 (E_RNA)
where:
Base-Base interactions energy: -117.116
where: short stacking energy: -51.922
Base-Backbone interact. energy: -0.216
local terms energy: -65.192692
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -14.909
flat angles C4'-P-C4' energy: -16.076
flat angles P-C4'-P energy: -6.680
tors. eta vs tors. theta energy: -9.953
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: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -154.020110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.020110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.318610 (E_RNA)
where:
Base-Base interactions energy: -98.069
where: short stacking energy: -44.262
Base-Backbone interact. energy: -1.436
local terms energy: -58.813252
where:
bonds (distance) C4'-P energy: -12.943
bonds (distance) P-C4' energy: -18.611
flat angles C4'-P-C4' energy: -10.413
flat angles P-C4'-P energy: -10.213
tors. eta vs tors. theta energy: -6.634
Dist. restrs. and SS energy: 4.299 (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: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -151.387256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.387256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.558648 (E_RNA)
where:
Base-Base interactions energy: -96.870
where: short stacking energy: -44.777
Base-Backbone interact. energy: -1.159
local terms energy: -53.530216
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -7.440
flat angles P-C4'-P energy: -11.004
tors. eta vs tors. theta energy: -4.815
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: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -247.013246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.013246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.164792 (E_RNA)
where:
Base-Base interactions energy: -159.580
where: short stacking energy: -71.120
Base-Backbone interact. energy: -0.028
local terms energy: -87.556788
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -17.660
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -20.831
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: 6
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -219.176850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.176850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.201243 (E_RNA)
where:
Base-Base interactions energy: -142.812
where: short stacking energy: -68.204
Base-Backbone interact. energy: -0.908
local terms energy: -75.480880
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -13.170
flat angles C4'-P-C4' energy: -22.432
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -11.747
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: 3, replica: 3
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -233.875413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.875413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.957175 (E_RNA)
where:
Base-Base interactions energy: -150.783
where: short stacking energy: -79.063
Base-Backbone interact. energy: -0.120
local terms energy: -83.054345
where:
bonds (distance) C4'-P energy: -11.478
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -23.074
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -219.157363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.157363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.587501 (E_RNA)
where:
Base-Base interactions energy: -144.710
where: short stacking energy: -72.857
Base-Backbone interact. energy: -0.093
local terms energy: -74.783951
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -16.838
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -18.738
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: 447
Temperature: 1.157143
Total energy: -214.602777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.602777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.603560 (E_RNA)
where:
Base-Base interactions energy: -143.605
where: short stacking energy: -66.607
Base-Backbone interact. energy: -0.684
local terms energy: -70.314188
where:
bonds (distance) C4'-P energy: -8.662
bonds (distance) P-C4' energy: -14.594
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -19.699
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -151.793638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.061328 (E_RNA)
where:
Base-Base interactions energy: -99.239
where: short stacking energy: -40.892
Base-Backbone interact. energy: -1.076
local terms energy: -51.746744
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -11.310
flat angles C4'-P-C4' energy: -4.792
flat angles P-C4'-P energy: -14.109
tors. eta vs tors. theta energy: -3.526
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: 4
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -185.194074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.194074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.429033 (E_RNA)
where:
Base-Base interactions energy: -121.845
where: short stacking energy: -57.188
Base-Backbone interact. energy: -0.043
local terms energy: -63.541070
where:
bonds (distance) C4'-P energy: -14.279
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -13.092
flat angles P-C4'-P energy: -8.659
tors. eta vs tors. theta energy: -14.569
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: 8, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -157.525865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.525865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.525865 (E_RNA)
where:
Base-Base interactions energy: -99.815
where: short stacking energy: -38.292
Base-Backbone interact. energy: 0.059
local terms energy: -57.769879
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -10.458
flat angles P-C4'-P energy: -8.377
tors. eta vs tors. theta energy: -5.035
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: 1, replica: 5
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -246.731032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.731032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.773118 (E_RNA)
where:
Base-Base interactions energy: -163.193
where: short stacking energy: -82.064
Base-Backbone interact. energy: -0.415
local terms energy: -83.165083
where:
bonds (distance) C4'-P energy: -11.558
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -22.897
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: 448
Temperature: 0.964286
Total energy: -224.900213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.900213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.166959 (E_RNA)
where:
Base-Base interactions energy: -142.903
where: short stacking energy: -66.904
Base-Backbone interact. energy: -0.149
local terms energy: -82.114231
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -19.636
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -17.259
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -229.937964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.937964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.090693 (E_RNA)
where:
Base-Base interactions energy: -149.215
where: short stacking energy: -70.059
Base-Backbone interact. energy: -0.054
local terms energy: -80.821637
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -17.736
flat angles P-C4'-P energy: -6.390
tors. eta vs tors. theta energy: -19.843
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -219.510973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.510973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.670070 (E_RNA)
where:
Base-Base interactions energy: -145.334
where: short stacking energy: -65.092
Base-Backbone interact. energy: -0.710
local terms energy: -73.625369
where:
bonds (distance) C4'-P energy: -8.576
bonds (distance) P-C4' energy: -16.388
flat angles C4'-P-C4' energy: -20.805
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -17.196
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: 2
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -213.344962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.344962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.384868 (E_RNA)
where:
Base-Base interactions energy: -142.536
where: short stacking energy: -58.963
Base-Backbone interact. energy: 2.065
local terms energy: -72.913616
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -11.321
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -15.136
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -173.216939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.216939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.568998 (E_RNA)
where:
Base-Base interactions energy: -108.432
where: short stacking energy: -41.265
Base-Backbone interact. energy: -0.404
local terms energy: -64.732678
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -5.728
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: 1
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -151.223688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.223688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.295634 (E_RNA)
where:
Base-Base interactions energy: -105.907
where: short stacking energy: -45.813
Base-Backbone interact. energy: -0.141
local terms energy: -45.248442
where:
bonds (distance) C4'-P energy: -5.992
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -12.209
flat angles P-C4'-P energy: -5.803
tors. eta vs tors. theta energy: -2.584
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: 8, replica: 4
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -171.819708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.881832 (E_RNA)
where:
Base-Base interactions energy: -105.147
where: short stacking energy: -45.515
Base-Backbone interact. energy: -0.108
local terms energy: -66.626999
where:
bonds (distance) C4'-P energy: -15.020
bonds (distance) P-C4' energy: -13.500
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: -10.328
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: 5
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -235.295684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.295684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.295684 (E_RNA)
where:
Base-Base interactions energy: -151.010
where: short stacking energy: -67.760
Base-Backbone interact. energy: -0.625
local terms energy: -83.660178
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -18.831
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -18.090
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: 3
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -249.280824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.280824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.396647 (E_RNA)
where:
Base-Base interactions energy: -160.262
where: short stacking energy: -84.286
Base-Backbone interact. energy: -0.326
local terms energy: -88.808617
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -19.017
flat angles C4'-P-C4' energy: -19.008
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -18.867
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -221.994255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.994255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.357614 (E_RNA)
where:
Base-Base interactions energy: -136.878
where: short stacking energy: -60.128
Base-Backbone interact. energy: -0.528
local terms energy: -84.951473
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -19.674
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -212.516835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.709737 (E_RNA)
where:
Base-Base interactions energy: -141.403
where: short stacking energy: -66.033
Base-Backbone interact. energy: -0.160
local terms energy: -71.146455
where:
bonds (distance) C4'-P energy: -11.910
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -12.636
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -18.280
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: 2
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -209.624447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.624447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.753492 (E_RNA)
where:
Base-Base interactions energy: -140.072
where: short stacking energy: -55.130
Base-Backbone interact. energy: 0.574
local terms energy: -70.255707
where:
bonds (distance) C4'-P energy: -14.369
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -17.296
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -12.337
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: 7
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -194.229989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.229989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.242316 (E_RNA)
where:
Base-Base interactions energy: -134.234
where: short stacking energy: -49.229
Base-Backbone interact. energy: -0.490
local terms energy: -59.518842
where:
bonds (distance) C4'-P energy: -15.000
bonds (distance) P-C4' energy: -16.988
flat angles C4'-P-C4' energy: -15.874
flat angles P-C4'-P energy: -2.899
tors. eta vs tors. theta energy: -8.758
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: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -149.506331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.506331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.936588 (E_RNA)
where:
Base-Base interactions energy: -94.191
where: short stacking energy: -39.907
Base-Backbone interact. energy: -0.262
local terms energy: -55.484326
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -13.911
flat angles C4'-P-C4' energy: -17.396
flat angles P-C4'-P energy: -8.117
tors. eta vs tors. theta energy: 0.228
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: 449
Temperature: 1.350000
Total energy: -184.518882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.518882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.885375 (E_RNA)
where:
Base-Base interactions energy: -114.356
where: short stacking energy: -44.926
Base-Backbone interact. energy: -0.514
local terms energy: -70.014915
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -15.709
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -11.206
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -252.637045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.637045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.230697 (E_RNA)
where:
Base-Base interactions energy: -159.896
where: short stacking energy: -87.698
Base-Backbone interact. energy: -0.694
local terms energy: -92.641324
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -15.503
flat angles C4'-P-C4' energy: -19.548
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -26.440
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -225.844752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.844752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.844752 (E_RNA)
where:
Base-Base interactions energy: -150.846
where: short stacking energy: -73.395
Base-Backbone interact. energy: -0.095
local terms energy: -74.904184
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -8.025
tors. eta vs tors. theta energy: -16.708
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: 3, replica: 8
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -228.172506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.172506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.207799 (E_RNA)
where:
Base-Base interactions energy: -149.507
where: short stacking energy: -70.335
Base-Backbone interact. energy: 0.098
local terms energy: -78.798864
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -14.091
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -218.690463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.690463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.694315 (E_RNA)
where:
Base-Base interactions energy: -137.908
where: short stacking energy: -60.553
Base-Backbone interact. energy: -0.091
local terms energy: -80.695464
where:
bonds (distance) C4'-P energy: -16.506
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -14.676
tors. eta vs tors. theta energy: -14.914
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: 5, replica: 2
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -203.951649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.951649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.960797 (E_RNA)
where:
Base-Base interactions energy: -135.333
where: short stacking energy: -65.842
Base-Backbone interact. energy: -1.749
local terms energy: -66.879191
where:
bonds (distance) C4'-P energy: -11.039
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -2.727
tors. eta vs tors. theta energy: -13.154
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -185.713858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.713858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.726662 (E_RNA)
where:
Base-Base interactions energy: -129.328
where: short stacking energy: -48.658
Base-Backbone interact. energy: 0.391
local terms energy: -56.788903
where:
bonds (distance) C4'-P energy: -10.608
bonds (distance) P-C4' energy: -13.224
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -7.205
tors. eta vs tors. theta energy: -8.827
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: 7, replica: 4
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -175.814591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.814591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.466026 (E_RNA)
where:
Base-Base interactions energy: -99.266
where: short stacking energy: -41.893
Base-Backbone interact. energy: 0.053
local terms energy: -77.252287
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -19.783
flat angles P-C4'-P energy: -9.174
tors. eta vs tors. theta energy: -15.962
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -161.456786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.456786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.561086 (E_RNA)
where:
Base-Base interactions energy: -110.862
where: short stacking energy: -49.686
Base-Backbone interact. energy: 0.821
local terms energy: -51.520036
where:
bonds (distance) C4'-P energy: -9.119
bonds (distance) P-C4' energy: -10.515
flat angles C4'-P-C4' energy: -14.229
flat angles P-C4'-P energy: -10.492
tors. eta vs tors. theta energy: -7.165
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: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -243.003274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.003274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.444675 (E_RNA)
where:
Base-Base interactions energy: -155.955
where: short stacking energy: -77.355
Base-Backbone interact. energy: -0.058
local terms energy: -87.431081
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -18.556
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -26.442
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -230.152138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.152138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.180689 (E_RNA)
where:
Base-Base interactions energy: -152.191
where: short stacking energy: -66.941
Base-Backbone interact. energy: -0.054
local terms energy: -77.935537
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -16.492
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: 8
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -224.091523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.091523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.532205 (E_RNA)
where:
Base-Base interactions energy: -147.584
where: short stacking energy: -74.340
Base-Backbone interact. energy: -0.730
local terms energy: -76.218818
where:
bonds (distance) C4'-P energy: -11.892
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -16.646
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -19.707
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: 4, replica: 2
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -233.748684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.748684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.786500 (E_RNA)
where:
Base-Base interactions energy: -144.912
where: short stacking energy: -67.082
Base-Backbone interact. energy: -0.409
local terms energy: -88.465889
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -20.146
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: 5, replica: 6
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -193.416386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.416386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.737216 (E_RNA)
where:
Base-Base interactions energy: -126.929
where: short stacking energy: -61.534
Base-Backbone interact. energy: -0.307
local terms energy: -66.501955
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -11.661
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -9.761
tors. eta vs tors. theta energy: -16.006
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -188.394925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.394925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.448366 (E_RNA)
where:
Base-Base interactions energy: -117.936
where: short stacking energy: -44.801
Base-Backbone interact. energy: -0.154
local terms energy: -70.358140
where:
bonds (distance) C4'-P energy: -10.301
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -9.884
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -184.850510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.850510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.915164 (E_RNA)
where:
Base-Base interactions energy: -114.807
where: short stacking energy: -52.878
Base-Backbone interact. energy: -0.905
local terms energy: -69.203616
where:
bonds (distance) C4'-P energy: -12.933
bonds (distance) P-C4' energy: -14.964
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -12.430
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: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -160.674020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.674020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.945664 (E_RNA)
where:
Base-Base interactions energy: -98.125
where: short stacking energy: -39.365
Base-Backbone interact. energy: -0.389
local terms energy: -62.431437
where:
bonds (distance) C4'-P energy: -13.622
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -2.777
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: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -228.973345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.973345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.973345 (E_RNA)
where:
Base-Base interactions energy: -143.136
where: short stacking energy: -66.466
Base-Backbone interact. energy: -2.041
local terms energy: -83.795938
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -18.813
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -16.698
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: 3
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -239.125525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.194858 (E_RNA)
where:
Base-Base interactions energy: -153.373
where: short stacking energy: -79.868
Base-Backbone interact. energy: -0.017
local terms energy: -85.804495
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -17.088
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -15.248
tors. eta vs tors. theta energy: -22.947
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: 8
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -235.709136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.709136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.716934 (E_RNA)
where:
Base-Base interactions energy: -161.569
where: short stacking energy: -79.646
Base-Backbone interact. energy: -0.819
local terms energy: -73.329307
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -10.817
flat angles C4'-P-C4' energy: -18.810
flat angles P-C4'-P energy: -10.127
tors. eta vs tors. theta energy: -20.483
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -231.661707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.661707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.738491 (E_RNA)
where:
Base-Base interactions energy: -148.776
where: short stacking energy: -69.238
Base-Backbone interact. energy: -1.898
local terms energy: -81.064032
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -12.935
flat angles P-C4'-P energy: -9.227
tors. eta vs tors. theta energy: -21.952
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -182.835515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.835515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.036622 (E_RNA)
where:
Base-Base interactions energy: -120.399
where: short stacking energy: -58.985
Base-Backbone interact. energy: 0.325
local terms energy: -62.962168
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -12.054
flat angles P-C4'-P energy: -8.135
tors. eta vs tors. theta energy: -11.766
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -220.301667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.301667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.335307 (E_RNA)
where:
Base-Base interactions energy: -145.432
where: short stacking energy: -74.108
Base-Backbone interact. energy: -0.013
local terms energy: -74.890922
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -13.858
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -9.809
tors. eta vs tors. theta energy: -18.358
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: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -174.098224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.141767 (E_RNA)
where:
Base-Base interactions energy: -112.808
where: short stacking energy: -50.004
Base-Backbone interact. energy: -0.204
local terms energy: -61.129947
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -12.766
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -11.241
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -140.156117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.156117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.306128 (E_RNA)
where:
Base-Base interactions energy: -84.425
where: short stacking energy: -36.299
Base-Backbone interact. energy: 2.052
local terms energy: -57.932758
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -10.060
flat angles C4'-P-C4' energy: -12.686
flat angles P-C4'-P energy: -7.809
tors. eta vs tors. theta energy: -7.490
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: 1, replica: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -235.120556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.120556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.133964 (E_RNA)
where:
Base-Base interactions energy: -146.786
where: short stacking energy: -66.904
Base-Backbone interact. energy: -0.871
local terms energy: -87.477248
where:
bonds (distance) C4'-P energy: -17.969
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -20.024
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: 8
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -237.553847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.553847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.573834 (E_RNA)
where:
Base-Base interactions energy: -154.803
where: short stacking energy: -74.078
Base-Backbone interact. energy: -0.074
local terms energy: -82.696381
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -18.592
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -220.604398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.604398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.703664 (E_RNA)
where:
Base-Base interactions energy: -145.032
where: short stacking energy: -68.542
Base-Backbone interact. energy: -0.726
local terms energy: -74.945571
where:
bonds (distance) C4'-P energy: -14.819
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -7.945
tors. eta vs tors. theta energy: -15.565
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: 2
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -228.355977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.355977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.363152 (E_RNA)
where:
Base-Base interactions energy: -155.305
where: short stacking energy: -78.052
Base-Backbone interact. energy: -0.225
local terms energy: -72.833119
where:
bonds (distance) C4'-P energy: -14.424
bonds (distance) P-C4' energy: -12.922
flat angles C4'-P-C4' energy: -13.066
flat angles P-C4'-P energy: -8.524
tors. eta vs tors. theta energy: -23.897
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -178.927987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.052798 (E_RNA)
where:
Base-Base interactions energy: -115.054
where: short stacking energy: -52.378
Base-Backbone interact. energy: -0.601
local terms energy: -63.398269
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -4.596
tors. eta vs tors. theta energy: -8.648
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -190.332597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.356668 (E_RNA)
where:
Base-Base interactions energy: -124.552
where: short stacking energy: -57.823
Base-Backbone interact. energy: -0.095
local terms energy: -65.709934
where:
bonds (distance) C4'-P energy: -10.254
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -8.581
tors. eta vs tors. theta energy: -16.545
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: 7, replica: 6
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -193.367853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.367853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.392234 (E_RNA)
where:
Base-Base interactions energy: -125.845
where: short stacking energy: -57.244
Base-Backbone interact. energy: -0.525
local terms energy: -67.022402
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -10.747
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -10.221
tors. eta vs tors. theta energy: -11.982
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: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -167.422996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.422996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.536490 (E_RNA)
where:
Base-Base interactions energy: -121.879
where: short stacking energy: -45.636
Base-Backbone interact. energy: -0.623
local terms energy: -45.035239
where:
bonds (distance) C4'-P energy: -13.710
bonds (distance) P-C4' energy: -5.668
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -5.208
tors. eta vs tors. theta energy: -4.015
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: 1, replica: 8
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -242.873455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.952420 (E_RNA)
where:
Base-Base interactions energy: -155.354
where: short stacking energy: -78.186
Base-Backbone interact. energy: -0.127
local terms energy: -87.471306
where:
bonds (distance) C4'-P energy: -12.367
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -21.261
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -18.867
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -240.498356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.528781 (E_RNA)
where:
Base-Base interactions energy: -154.630
where: short stacking energy: -76.830
Base-Backbone interact. energy: -0.763
local terms energy: -85.136168
where:
bonds (distance) C4'-P energy: -13.890
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -23.852
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: 2
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -228.456284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.456284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.496778 (E_RNA)
where:
Base-Base interactions energy: -148.770
where: short stacking energy: -67.954
Base-Backbone interact. energy: -0.006
local terms energy: -79.720242
where:
bonds (distance) C4'-P energy: -13.279
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -14.838
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -18.937
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -214.589749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.589749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.771041 (E_RNA)
where:
Base-Base interactions energy: -142.576
where: short stacking energy: -62.699
Base-Backbone interact. energy: -0.162
local terms energy: -72.032755
where:
bonds (distance) C4'-P energy: -10.093
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -16.337
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: -17.746
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: 7
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -205.027270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.027270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.082999 (E_RNA)
where:
Base-Base interactions energy: -138.140
where: short stacking energy: -62.564
Base-Backbone interact. energy: -0.458
local terms energy: -66.485299
where:
bonds (distance) C4'-P energy: -10.661
bonds (distance) P-C4' energy: -17.262
flat angles C4'-P-C4' energy: -16.178
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -12.821
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: 4
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -175.030699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.081862 (E_RNA)
where:
Base-Base interactions energy: -113.105
where: short stacking energy: -53.421
Base-Backbone interact. energy: -0.903
local terms energy: -61.074490
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -13.763
flat angles C4'-P-C4' energy: -16.205
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -7.390
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: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -180.543133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.543133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.635095 (E_RNA)
where:
Base-Base interactions energy: -120.222
where: short stacking energy: -54.100
Base-Backbone interact. energy: -1.228
local terms energy: -59.184878
where:
bonds (distance) C4'-P energy: -13.600
bonds (distance) P-C4' energy: -15.500
flat angles C4'-P-C4' energy: -17.917
flat angles P-C4'-P energy: -3.341
tors. eta vs tors. theta energy: -8.826
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: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -169.040542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.040542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.686907 (E_RNA)
where:
Base-Base interactions energy: -104.368
where: short stacking energy: -47.229
Base-Backbone interact. energy: -0.028
local terms energy: -65.291427
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -13.214
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -8.906
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -241.133911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.133911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.137516 (E_RNA)
where:
Base-Base interactions energy: -166.544
where: short stacking energy: -84.766
Base-Backbone interact. energy: 0.415
local terms energy: -75.008825
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -4.928
tors. eta vs tors. theta energy: -21.802
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: 2, replica: 5
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -242.391126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.391126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.596282 (E_RNA)
where:
Base-Base interactions energy: -155.144
where: short stacking energy: -73.062
Base-Backbone interact. energy: -0.005
local terms energy: -87.446452
where:
bonds (distance) C4'-P energy: -14.632
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -14.624
tors. eta vs tors. theta energy: -23.095
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: 2
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -233.185262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.185262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.185262 (E_RNA)
where:
Base-Base interactions energy: -155.380
where: short stacking energy: -74.132
Base-Backbone interact. energy: -0.312
local terms energy: -77.494024
where:
bonds (distance) C4'-P energy: -14.113
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -9.905
tors. eta vs tors. theta energy: -20.530
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: 7
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -207.098675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.098675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.155936 (E_RNA)
where:
Base-Base interactions energy: -128.465
where: short stacking energy: -63.911
Base-Backbone interact. energy: -1.419
local terms energy: -77.271403
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -18.785
flat angles P-C4'-P energy: -9.416
tors. eta vs tors. theta energy: -14.414
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -215.201151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.201151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.201151 (E_RNA)
where:
Base-Base interactions energy: -143.603
where: short stacking energy: -69.567
Base-Backbone interact. energy: 0.199
local terms energy: -71.797027
where:
bonds (distance) C4'-P energy: -15.112
bonds (distance) P-C4' energy: -14.493
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -16.140
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: 6, replica: 6
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -193.452623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.452623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.580175 (E_RNA)
where:
Base-Base interactions energy: -121.030
where: short stacking energy: -55.277
Base-Backbone interact. energy: -0.789
local terms energy: -71.761884
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -16.108
flat angles P-C4'-P energy: -7.414
tors. eta vs tors. theta energy: -11.682
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: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -173.134382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.134382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.441338 (E_RNA)
where:
Base-Base interactions energy: -109.706
where: short stacking energy: -45.672
Base-Backbone interact. energy: -0.408
local terms energy: -63.327000
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -12.509
flat angles C4'-P-C4' energy: -18.671
flat angles P-C4'-P energy: -7.800
tors. eta vs tors. theta energy: -10.663
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -160.589331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.589331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.625413 (E_RNA)
where:
Base-Base interactions energy: -114.518
where: short stacking energy: -50.389
Base-Backbone interact. energy: -0.753
local terms energy: -45.353611
where:
bonds (distance) C4'-P energy: -9.406
bonds (distance) P-C4' energy: -10.638
flat angles C4'-P-C4' energy: -8.245
flat angles P-C4'-P energy: -4.834
tors. eta vs tors. theta energy: -12.230
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: 1, replica: 8
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -247.524397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.524397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.524397 (E_RNA)
where:
Base-Base interactions energy: -163.380
where: short stacking energy: -75.615
Base-Backbone interact. energy: -0.781
local terms energy: -83.363885
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -13.035
flat angles C4'-P-C4' energy: -19.705
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -19.922
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: 5
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -249.808620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.808620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.905723 (E_RNA)
where:
Base-Base interactions energy: -161.095
where: short stacking energy: -82.811
Base-Backbone interact. energy: -0.098
local terms energy: -88.712691
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -19.161
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -25.689
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -245.436321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.436321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.508830 (E_RNA)
where:
Base-Base interactions energy: -155.928
where: short stacking energy: -78.828
Base-Backbone interact. energy: 0.476
local terms energy: -90.056551
where:
bonds (distance) C4'-P energy: -16.630
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -17.795
flat angles P-C4'-P energy: -10.313
tors. eta vs tors. theta energy: -26.821
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: 7
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -210.698346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.698346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.819223 (E_RNA)
where:
Base-Base interactions energy: -132.653
where: short stacking energy: -58.547
Base-Backbone interact. energy: -0.821
local terms energy: -77.345250
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -17.089
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -12.442
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: 456
Temperature: 1.157143
Total energy: -208.010467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.055157 (E_RNA)
where:
Base-Base interactions energy: -132.903
where: short stacking energy: -56.580
Base-Backbone interact. energy: -0.362
local terms energy: -74.789961
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -16.085
flat angles P-C4'-P energy: -8.519
tors. eta vs tors. theta energy: -16.039
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: 6, replica: 3
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -178.956342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.956342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.098016 (E_RNA)
where:
Base-Base interactions energy: -106.148
where: short stacking energy: -50.178
Base-Backbone interact. energy: -0.212
local terms energy: -72.737462
where:
bonds (distance) C4'-P energy: -15.844
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -15.516
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -175.964209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.045067 (E_RNA)
where:
Base-Base interactions energy: -112.256
where: short stacking energy: -49.411
Base-Backbone interact. energy: 0.148
local terms energy: -63.937017
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -11.906
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -11.701
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: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -147.336294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.424826 (E_RNA)
where:
Base-Base interactions energy: -87.969
where: short stacking energy: -31.103
Base-Backbone interact. energy: 0.469
local terms energy: -59.923977
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -11.463
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -13.556
tors. eta vs tors. theta energy: -2.547
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: 1, replica: 8
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -251.361331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.361331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.428040 (E_RNA)
where:
Base-Base interactions energy: -161.732
where: short stacking energy: -85.959
Base-Backbone interact. energy: 1.735
local terms energy: -91.430493
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -24.228
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -256.773672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.773672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.832694 (E_RNA)
where:
Base-Base interactions energy: -168.097
where: short stacking energy: -90.646
Base-Backbone interact. energy: -0.029
local terms energy: -88.706869
where:
bonds (distance) C4'-P energy: -14.065
bonds (distance) P-C4' energy: -15.152
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -25.243
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: 2
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -254.772470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.811553 (E_RNA)
where:
Base-Base interactions energy: -164.854
where: short stacking energy: -77.463
Base-Backbone interact. energy: -0.233
local terms energy: -89.723998
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -16.567
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -24.953
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -203.092118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.092118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.155527 (E_RNA)
where:
Base-Base interactions energy: -125.893
where: short stacking energy: -57.808
Base-Backbone interact. energy: -0.692
local terms energy: -76.569921
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -13.531
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -196.627727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.627727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.760557 (E_RNA)
where:
Base-Base interactions energy: -127.713
where: short stacking energy: -53.742
Base-Backbone interact. energy: 0.496
local terms energy: -69.543775
where:
bonds (distance) C4'-P energy: -12.405
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -7.350
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: 3
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -209.581777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.581777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.915187 (E_RNA)
where:
Base-Base interactions energy: -130.741
where: short stacking energy: -56.901
Base-Backbone interact. energy: -0.001
local terms energy: -79.173092
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -16.387
flat angles P-C4'-P energy: -13.731
tors. eta vs tors. theta energy: -17.620
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -173.190104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.190104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.211400 (E_RNA)
where:
Base-Base interactions energy: -106.775
where: short stacking energy: -42.858
Base-Backbone interact. energy: -0.458
local terms energy: -65.978497
where:
bonds (distance) C4'-P energy: -12.060
bonds (distance) P-C4' energy: -15.650
flat angles C4'-P-C4' energy: -19.571
flat angles P-C4'-P energy: -10.094
tors. eta vs tors. theta energy: -8.604
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: 8, replica: 1
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -141.489603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.489603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.502177 (E_RNA)
where:
Base-Base interactions energy: -97.525
where: short stacking energy: -36.825
Base-Backbone interact. energy: -0.455
local terms energy: -43.522276
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -6.871
flat angles C4'-P-C4' energy: -16.213
flat angles P-C4'-P energy: -5.822
tors. eta vs tors. theta energy: -2.239
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: 1, replica: 8
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -261.460261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.460261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.462890 (E_RNA)
where:
Base-Base interactions energy: -172.003
where: short stacking energy: -89.070
Base-Backbone interact. energy: -0.021
local terms energy: -89.439163
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -25.544
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -245.561460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.561460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.579011 (E_RNA)
where:
Base-Base interactions energy: -166.213
where: short stacking energy: -84.281
Base-Backbone interact. energy: -0.089
local terms energy: -79.276959
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -9.511
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -26.404
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -234.288023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.288023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.296866 (E_RNA)
where:
Base-Base interactions energy: -157.192
where: short stacking energy: -72.197
Base-Backbone interact. energy: -0.332
local terms energy: -76.772352
where:
bonds (distance) C4'-P energy: -13.426
bonds (distance) P-C4' energy: -9.750
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -24.458
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -196.406186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.413912 (E_RNA)
where:
Base-Base interactions energy: -131.049
where: short stacking energy: -56.374
Base-Backbone interact. energy: 0.846
local terms energy: -66.211410
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -12.380
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: -9.791
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -216.055316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.055316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.101525 (E_RNA)
where:
Base-Base interactions energy: -133.915
where: short stacking energy: -58.337
Base-Backbone interact. energy: -0.111
local terms energy: -82.075655
where:
bonds (distance) C4'-P energy: -17.906
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -17.668
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -208.462957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.596160 (E_RNA)
where:
Base-Base interactions energy: -135.702
where: short stacking energy: -55.684
Base-Backbone interact. energy: 0.603
local terms energy: -73.497228
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -16.249
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -13.104
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -191.778494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.778494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.817287 (E_RNA)
where:
Base-Base interactions energy: -124.171
where: short stacking energy: -62.669
Base-Backbone interact. energy: -0.093
local terms energy: -67.553645
where:
bonds (distance) C4'-P energy: -9.122
bonds (distance) P-C4' energy: -17.876
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -12.585
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -150.105995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.105995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.338086 (E_RNA)
where:
Base-Base interactions energy: -93.484
where: short stacking energy: -38.696
Base-Backbone interact. energy: -0.127
local terms energy: -56.727158
where:
bonds (distance) C4'-P energy: -9.173
bonds (distance) P-C4' energy: -19.392
flat angles C4'-P-C4' energy: -13.694
flat angles P-C4'-P energy: -7.187
tors. eta vs tors. theta energy: -7.282
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: 1, replica: 8
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -257.836593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.836593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.856571 (E_RNA)
where:
Base-Base interactions energy: -162.682
where: short stacking energy: -79.964
Base-Backbone interact. energy: 0.206
local terms energy: -95.380575
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -28.844
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: 2
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -249.760460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.821308 (E_RNA)
where:
Base-Base interactions energy: -154.930
where: short stacking energy: -83.812
Base-Backbone interact. energy: -0.020
local terms energy: -94.871127
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -25.140
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: 5
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -237.802162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.825356 (E_RNA)
where:
Base-Base interactions energy: -155.419
where: short stacking energy: -74.257
Base-Backbone interact. energy: -0.625
local terms energy: -81.781449
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -13.580
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -10.335
tors. eta vs tors. theta energy: -22.561
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: 3
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -220.356323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.356323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.395322 (E_RNA)
where:
Base-Base interactions energy: -140.643
where: short stacking energy: -68.477
Base-Backbone interact. energy: -0.136
local terms energy: -79.615793
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -16.108
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: -18.910
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -196.456813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.804229 (E_RNA)
where:
Base-Base interactions energy: -124.407
where: short stacking energy: -56.771
Base-Backbone interact. energy: -0.252
local terms energy: -72.145409
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -12.920
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -11.873
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: 6
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -208.542294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.542294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.609631 (E_RNA)
where:
Base-Base interactions energy: -133.823
where: short stacking energy: -63.842
Base-Backbone interact. energy: -0.488
local terms energy: -74.298011
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -9.225
tors. eta vs tors. theta energy: -17.749
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: 7, replica: 4
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -188.101366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.101366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.519409 (E_RNA)
where:
Base-Base interactions energy: -121.276
where: short stacking energy: -44.991
Base-Backbone interact. energy: -0.772
local terms energy: -66.471539
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -8.888
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -152.367219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.367219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.460886 (E_RNA)
where:
Base-Base interactions energy: -103.327
where: short stacking energy: -44.312
Base-Backbone interact. energy: 0.778
local terms energy: -49.911113
where:
bonds (distance) C4'-P energy: -5.605
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -17.464
flat angles P-C4'-P energy: -6.235
tors. eta vs tors. theta energy: -0.790
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: 1, replica: 8
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -260.159018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.159018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.184690 (E_RNA)
where:
Base-Base interactions energy: -170.869
where: short stacking energy: -81.761
Base-Backbone interact. energy: -2.243
local terms energy: -87.073317
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -20.473
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: 2, replica: 2
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -243.803418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.803418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.852006 (E_RNA)
where:
Base-Base interactions energy: -157.289
where: short stacking energy: -72.042
Base-Backbone interact. energy: -0.958
local terms energy: -85.605101
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -15.287
flat angles C4'-P-C4' energy: -14.041
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -21.007
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -238.129469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.130992 (E_RNA)
where:
Base-Base interactions energy: -155.023
where: short stacking energy: -73.597
Base-Backbone interact. energy: -0.108
local terms energy: -83.000093
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -17.212
flat angles C4'-P-C4' energy: -11.609
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -21.573
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: 4, replica: 3
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -204.611886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.611886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.677872 (E_RNA)
where:
Base-Base interactions energy: -128.216
where: short stacking energy: -65.128
Base-Backbone interact. energy: 2.073
local terms energy: -78.534255
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -16.748
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: 5, replica: 6
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -211.447783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.447783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.466958 (E_RNA)
where:
Base-Base interactions energy: -143.045
where: short stacking energy: -54.828
Base-Backbone interact. energy: -0.137
local terms energy: -68.284417
where:
bonds (distance) C4'-P energy: -12.694
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -14.321
flat angles P-C4'-P energy: -11.402
tors. eta vs tors. theta energy: -14.795
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: 7
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -181.670026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.670026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.805924 (E_RNA)
where:
Base-Base interactions energy: -115.204
where: short stacking energy: -52.192
Base-Backbone interact. energy: -0.069
local terms energy: -66.533077
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -14.028
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -13.724
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: 1
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -169.296627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.296627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.489560 (E_RNA)
where:
Base-Base interactions energy: -106.404
where: short stacking energy: -46.852
Base-Backbone interact. energy: -0.372
local terms energy: -62.713950
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -12.670
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -8.180
tors. eta vs tors. theta energy: -8.298
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: 8, replica: 4
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -189.808829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.808829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.954126 (E_RNA)
where:
Base-Base interactions energy: -123.709
where: short stacking energy: -46.968
Base-Backbone interact. energy: -0.162
local terms energy: -66.083234
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -9.510
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -268.137639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.137639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.176906 (E_RNA)
where:
Base-Base interactions energy: -176.970
where: short stacking energy: -85.173
Base-Backbone interact. energy: -1.115
local terms energy: -90.091481
where:
bonds (distance) C4'-P energy: -11.841
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -23.445
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -242.807190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.807190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.917399 (E_RNA)
where:
Base-Base interactions energy: -156.357
where: short stacking energy: -74.648
Base-Backbone interact. energy: -0.084
local terms energy: -86.476057
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -16.658
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -221.181849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.293883 (E_RNA)
where:
Base-Base interactions energy: -148.501
where: short stacking energy: -64.201
Base-Backbone interact. energy: -0.132
local terms energy: -72.661602
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -17.169
flat angles C4'-P-C4' energy: -13.060
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -15.616
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -217.905934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.905934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.068334 (E_RNA)
where:
Base-Base interactions energy: -139.185
where: short stacking energy: -60.679
Base-Backbone interact. energy: -0.018
local terms energy: -78.865740
where:
bonds (distance) C4'-P energy: -13.878
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -16.806
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -211.349446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.349446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.355299 (E_RNA)
where:
Base-Base interactions energy: -138.899
where: short stacking energy: -62.513
Base-Backbone interact. energy: 0.784
local terms energy: -73.239835
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -13.468
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -17.906
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: 1
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -182.046050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.046050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.052747 (E_RNA)
where:
Base-Base interactions energy: -108.978
where: short stacking energy: -53.311
Base-Backbone interact. energy: 0.637
local terms energy: -73.711595
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -13.315
flat angles C4'-P-C4' energy: -13.698
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -15.944
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -191.309771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.309771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.309771 (E_RNA)
where:
Base-Base interactions energy: -115.227
where: short stacking energy: -48.683
Base-Backbone interact. energy: -0.129
local terms energy: -75.953211
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -16.690
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -14.065
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: 8, replica: 4
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -174.397499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.397499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.462227 (E_RNA)
where:
Base-Base interactions energy: -118.436
where: short stacking energy: -52.668
Base-Backbone interact. energy: -0.634
local terms energy: -55.391647
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -10.673
flat angles P-C4'-P energy: -9.512
tors. eta vs tors. theta energy: -7.996
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: 8
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -252.749837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.749837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.899547 (E_RNA)
where:
Base-Base interactions energy: -162.535
where: short stacking energy: -73.700
Base-Backbone interact. energy: -0.954
local terms energy: -89.410346
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -20.451
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -17.673
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: 2
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -231.454769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.454769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.522543 (E_RNA)
where:
Base-Base interactions energy: -143.021
where: short stacking energy: -61.492
Base-Backbone interact. energy: -0.253
local terms energy: -88.248760
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -17.628
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -18.560
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: 5
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -220.885098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.915323 (E_RNA)
where:
Base-Base interactions energy: -137.161
where: short stacking energy: -67.768
Base-Backbone interact. energy: -0.286
local terms energy: -83.468779
where:
bonds (distance) C4'-P energy: -16.903
bonds (distance) P-C4' energy: -18.803
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -17.905
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: 3
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -234.285416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.285416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.329174 (E_RNA)
where:
Base-Base interactions energy: -160.331
where: short stacking energy: -81.687
Base-Backbone interact. energy: -0.095
local terms energy: -73.903219
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -11.011
flat angles C4'-P-C4' energy: -15.129
flat angles P-C4'-P energy: -9.402
tors. eta vs tors. theta energy: -22.798
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: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -210.029585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.029585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.102870 (E_RNA)
where:
Base-Base interactions energy: -139.009
where: short stacking energy: -57.777
Base-Backbone interact. energy: -0.136
local terms energy: -70.957313
where:
bonds (distance) C4'-P energy: -15.637
bonds (distance) P-C4' energy: -11.421
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -12.720
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: 1
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -186.568156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.568156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.568156 (E_RNA)
where:
Base-Base interactions energy: -123.219
where: short stacking energy: -54.708
Base-Backbone interact. energy: -0.012
local terms energy: -63.337164
where:
bonds (distance) C4'-P energy: -8.301
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -13.808
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -12.736
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: 7, replica: 7
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -179.672308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.672308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.798343 (E_RNA)
where:
Base-Base interactions energy: -112.117
where: short stacking energy: -45.987
Base-Backbone interact. energy: -0.608
local terms energy: -67.073676
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -14.104
flat angles P-C4'-P energy: -4.535
tors. eta vs tors. theta energy: -11.724
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: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -171.343672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.381717 (E_RNA)
where:
Base-Base interactions energy: -109.081
where: short stacking energy: -43.838
Base-Backbone interact. energy: -0.695
local terms energy: -61.605698
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -14.904
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -5.840
tors. eta vs tors. theta energy: -10.073
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: 1, replica: 8
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -252.081812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.081812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.096892 (E_RNA)
where:
Base-Base interactions energy: -172.836
where: short stacking energy: -72.351
Base-Backbone interact. energy: -0.041
local terms energy: -79.219664
where:
bonds (distance) C4'-P energy: -11.692
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -17.118
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: 2, replica: 5
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -228.896673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.896673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.960357 (E_RNA)
where:
Base-Base interactions energy: -138.860
where: short stacking energy: -68.952
Base-Backbone interact. energy: -0.213
local terms energy: -89.887062
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -20.244
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: -20.859
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -219.231096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.231096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.392935 (E_RNA)
where:
Base-Base interactions energy: -140.134
where: short stacking energy: -70.533
Base-Backbone interact. energy: -0.001
local terms energy: -79.257735
where:
bonds (distance) C4'-P energy: -15.414
bonds (distance) P-C4' energy: -16.791
flat angles C4'-P-C4' energy: -14.548
flat angles P-C4'-P energy: -12.722
tors. eta vs tors. theta energy: -19.783
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -217.515465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.515465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.733157 (E_RNA)
where:
Base-Base interactions energy: -139.401
where: short stacking energy: -64.564
Base-Backbone interact. energy: -0.000
local terms energy: -78.331983
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -9.583
tors. eta vs tors. theta energy: -19.339
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: 6
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -205.879167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.968795 (E_RNA)
where:
Base-Base interactions energy: -141.074
where: short stacking energy: -60.598
Base-Backbone interact. energy: 0.114
local terms energy: -65.008649
where:
bonds (distance) C4'-P energy: -16.229
bonds (distance) P-C4' energy: -6.636
flat angles C4'-P-C4' energy: -16.629
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -18.727
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -197.084305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.084305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.093778 (E_RNA)
where:
Base-Base interactions energy: -128.818
where: short stacking energy: -59.999
Base-Backbone interact. energy: -0.447
local terms energy: -67.828451
where:
bonds (distance) C4'-P energy: -13.755
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -16.763
flat angles P-C4'-P energy: -9.390
tors. eta vs tors. theta energy: -11.238
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -199.717534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.717534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.750180 (E_RNA)
where:
Base-Base interactions energy: -134.444
where: short stacking energy: -57.726
Base-Backbone interact. energy: -0.223
local terms energy: -65.083271
where:
bonds (distance) C4'-P energy: -16.238
bonds (distance) P-C4' energy: -12.103
flat angles C4'-P-C4' energy: -17.358
flat angles P-C4'-P energy: -9.432
tors. eta vs tors. theta energy: -9.953
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: 8, replica: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -177.550272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.550272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.747215 (E_RNA)
where:
Base-Base interactions energy: -109.440
where: short stacking energy: -54.841
Base-Backbone interact. energy: 0.366
local terms energy: -68.673863
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -13.860
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -10.563
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: 5
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -243.490137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.490137 (E_RNA)
where:
Base-Base interactions energy: -161.087
where: short stacking energy: -80.734
Base-Backbone interact. energy: -0.031
local terms energy: -82.372263
where:
bonds (distance) C4'-P energy: -17.172
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -8.356
tors. eta vs tors. theta energy: -24.539
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: 8
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -242.718639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.718639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.808774 (E_RNA)
where:
Base-Base interactions energy: -164.440
where: short stacking energy: -71.635
Base-Backbone interact. energy: 0.326
local terms energy: -78.694932
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -6.192
tors. eta vs tors. theta energy: -20.134
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: 464
Temperature: 1.028571
Total energy: -234.852261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.852261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.852261 (E_RNA)
where:
Base-Base interactions energy: -160.937
where: short stacking energy: -78.327
Base-Backbone interact. energy: 0.491
local terms energy: -74.406453
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -12.632
flat angles C4'-P-C4' energy: -13.431
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -16.082
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: 2
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -232.048392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.048392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.094168 (E_RNA)
where:
Base-Base interactions energy: -155.435
where: short stacking energy: -74.823
Base-Backbone interact. energy: -0.890
local terms energy: -75.769067
where:
bonds (distance) C4'-P energy: -12.607
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -18.073
flat angles P-C4'-P energy: -7.933
tors. eta vs tors. theta energy: -18.840
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -209.764331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.764331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.914102 (E_RNA)
where:
Base-Base interactions energy: -137.130
where: short stacking energy: -59.468
Base-Backbone interact. energy: -0.538
local terms energy: -72.246171
where:
bonds (distance) C4'-P energy: -11.958
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -9.565
tors. eta vs tors. theta energy: -16.652
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -195.758546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.758546 (E_RNA)
where:
Base-Base interactions energy: -125.818
where: short stacking energy: -52.375
Base-Backbone interact. energy: -0.062
local terms energy: -69.878488
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -12.273
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -11.640
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: 7, replica: 4
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -171.454896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.454896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.547659 (E_RNA)
where:
Base-Base interactions energy: -108.107
where: short stacking energy: -48.588
Base-Backbone interact. energy: -0.139
local terms energy: -63.302121
where:
bonds (distance) C4'-P energy: -11.550
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -10.310
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: 8, replica: 7
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -172.270640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.377395 (E_RNA)
where:
Base-Base interactions energy: -114.708
where: short stacking energy: -44.630
Base-Backbone interact. energy: -0.088
local terms energy: -57.581486
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -9.547
flat angles P-C4'-P energy: 1.048
tors. eta vs tors. theta energy: -10.552
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: 1, replica: 5
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -260.671290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.671290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.671290 (E_RNA)
where:
Base-Base interactions energy: -166.003
where: short stacking energy: -82.609
Base-Backbone interact. energy: -0.225
local terms energy: -94.443472
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -21.463
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -23.346
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: 8
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -242.939771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.939771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.966962 (E_RNA)
where:
Base-Base interactions energy: -159.693
where: short stacking energy: -71.394
Base-Backbone interact. energy: -0.034
local terms energy: -83.240007
where:
bonds (distance) C4'-P energy: -17.464
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -19.701
flat angles P-C4'-P energy: -8.255
tors. eta vs tors. theta energy: -21.893
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -238.060750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.108155 (E_RNA)
where:
Base-Base interactions energy: -154.344
where: short stacking energy: -66.155
Base-Backbone interact. energy: -0.344
local terms energy: -83.420250
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -17.100
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -13.384
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -215.413342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.413342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.443385 (E_RNA)
where:
Base-Base interactions energy: -146.104
where: short stacking energy: -66.572
Base-Backbone interact. energy: -0.205
local terms energy: -69.134159
where:
bonds (distance) C4'-P energy: -9.287
bonds (distance) P-C4' energy: -12.914
flat angles C4'-P-C4' energy: -13.421
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -18.936
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: 6
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -193.909017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.909017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.959373 (E_RNA)
where:
Base-Base interactions energy: -127.598
where: short stacking energy: -49.650
Base-Backbone interact. energy: -0.056
local terms energy: -66.304950
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -16.322
flat angles P-C4'-P energy: -7.355
tors. eta vs tors. theta energy: -10.400
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -201.537068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.572561 (E_RNA)
where:
Base-Base interactions energy: -124.126
where: short stacking energy: -56.849
Base-Backbone interact. energy: -0.278
local terms energy: -77.168433
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -14.098
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: 7, replica: 4
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -169.844071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.844071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.866362 (E_RNA)
where:
Base-Base interactions energy: -119.222
where: short stacking energy: -56.975
Base-Backbone interact. energy: -0.448
local terms energy: -50.196493
where:
bonds (distance) C4'-P energy: -9.350
bonds (distance) P-C4' energy: -14.287
flat angles C4'-P-C4' energy: -12.642
flat angles P-C4'-P energy: -4.020
tors. eta vs tors. theta energy: -9.898
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -174.818202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.818202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.100161 (E_RNA)
where:
Base-Base interactions energy: -113.229
where: short stacking energy: -46.169
Base-Backbone interact. energy: -1.251
local terms energy: -60.619935
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -15.566
flat angles C4'-P-C4' energy: -10.458
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -8.579
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -250.572947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.572947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.593946 (E_RNA)
where:
Base-Base interactions energy: -163.754
where: short stacking energy: -78.468
Base-Backbone interact. energy: -0.683
local terms energy: -86.157658
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -21.734
flat angles P-C4'-P energy: -6.847
tors. eta vs tors. theta energy: -23.797
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -241.281625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.281625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.335960 (E_RNA)
where:
Base-Base interactions energy: -155.870
where: short stacking energy: -70.026
Base-Backbone interact. energy: -0.009
local terms energy: -85.457558
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -18.609
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -18.727
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -244.323259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.323259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.639993 (E_RNA)
where:
Base-Base interactions energy: -150.958
where: short stacking energy: -74.057
Base-Backbone interact. energy: -0.226
local terms energy: -93.455368
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -16.984
tors. eta vs tors. theta energy: -24.984
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -209.344816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.344816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.413058 (E_RNA)
where:
Base-Base interactions energy: -133.218
where: short stacking energy: -59.077
Base-Backbone interact. energy: -0.602
local terms energy: -75.592459
where:
bonds (distance) C4'-P energy: -14.486
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -17.157
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -15.187
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -189.027668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.027668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.074776 (E_RNA)
where:
Base-Base interactions energy: -122.543
where: short stacking energy: -50.463
Base-Backbone interact. energy: -0.209
local terms energy: -66.322787
where:
bonds (distance) C4'-P energy: -12.778
bonds (distance) P-C4' energy: -16.782
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -10.503
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: 1
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -182.119030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.119030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.252378 (E_RNA)
where:
Base-Base interactions energy: -119.027
where: short stacking energy: -51.537
Base-Backbone interact. energy: -0.037
local terms energy: -63.188667
where:
bonds (distance) C4'-P energy: -15.141
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -10.197
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -10.642
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -178.947396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.377546 (E_RNA)
where:
Base-Base interactions energy: -120.295
where: short stacking energy: -54.410
Base-Backbone interact. energy: -0.539
local terms energy: -58.543732
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -8.944
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -4.790
tors. eta vs tors. theta energy: -12.765
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: 466
Temperature: 1.350000
Total energy: -158.654296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.654296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.190631 (E_RNA)
where:
Base-Base interactions energy: -98.192
where: short stacking energy: -38.951
Base-Backbone interact. energy: -0.364
local terms energy: -60.635079
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -14.979
flat angles C4'-P-C4' energy: -13.147
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -5.012
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -245.417477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.417477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.475018 (E_RNA)
where:
Base-Base interactions energy: -162.797
where: short stacking energy: -79.753
Base-Backbone interact. energy: -0.926
local terms energy: -81.752468
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -20.971
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -243.044529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.044529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.238360 (E_RNA)
where:
Base-Base interactions energy: -154.912
where: short stacking energy: -81.811
Base-Backbone interact. energy: -0.619
local terms energy: -87.707125
where:
bonds (distance) C4'-P energy: -16.760
bonds (distance) P-C4' energy: -17.964
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -23.557
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: 8
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -243.994690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.994690 (E_RNA)
where:
Base-Base interactions energy: -161.416
where: short stacking energy: -77.601
Base-Backbone interact. energy: -0.653
local terms energy: -81.925011
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -16.812
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -18.664
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: 6
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -201.331883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.331883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.509861 (E_RNA)
where:
Base-Base interactions energy: -143.007
where: short stacking energy: -63.516
Base-Backbone interact. energy: -0.084
local terms energy: -58.419082
where:
bonds (distance) C4'-P energy: -12.980
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -10.473
flat angles P-C4'-P energy: -7.017
tors. eta vs tors. theta energy: -12.861
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -205.771466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.771466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.782283 (E_RNA)
where:
Base-Base interactions energy: -134.856
where: short stacking energy: -52.462
Base-Backbone interact. energy: -0.220
local terms energy: -70.705759
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -12.833
flat angles P-C4'-P energy: -9.211
tors. eta vs tors. theta energy: -16.628
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: 6, replica: 1
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -190.259233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.259233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.580983 (E_RNA)
where:
Base-Base interactions energy: -124.951
where: short stacking energy: -60.255
Base-Backbone interact. energy: -0.212
local terms energy: -65.417539
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -14.202
flat angles C4'-P-C4' energy: -11.838
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -13.783
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -186.990963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.990963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.102219 (E_RNA)
where:
Base-Base interactions energy: -117.919
where: short stacking energy: -45.159
Base-Backbone interact. energy: -0.775
local terms energy: -68.408969
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -12.236
flat angles C4'-P-C4' energy: -13.953
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -10.653
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: 4
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -155.760179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.760179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.835424 (E_RNA)
where:
Base-Base interactions energy: -100.076
where: short stacking energy: -38.082
Base-Backbone interact. energy: -0.095
local terms energy: -55.664085
where:
bonds (distance) C4'-P energy: -13.653
bonds (distance) P-C4' energy: -13.997
flat angles C4'-P-C4' energy: -14.704
flat angles P-C4'-P energy: -9.079
tors. eta vs tors. theta energy: -4.230
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: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -249.073365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.073365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.120425 (E_RNA)
where:
Base-Base interactions energy: -158.419
where: short stacking energy: -73.257
Base-Backbone interact. energy: -0.114
local terms energy: -90.587664
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -20.364
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -21.415
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: 5
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -238.191382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.238230 (E_RNA)
where:
Base-Base interactions energy: -154.157
where: short stacking energy: -72.281
Base-Backbone interact. energy: -0.089
local terms energy: -83.991563
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -19.228
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -17.402
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -229.866295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.014322 (E_RNA)
where:
Base-Base interactions energy: -147.588
where: short stacking energy: -66.347
Base-Backbone interact. energy: -0.234
local terms energy: -82.192912
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -16.943
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -20.033
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: 468
Temperature: 1.092857
Total energy: -229.501366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.501366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.672132 (E_RNA)
where:
Base-Base interactions energy: -146.566
where: short stacking energy: -71.582
Base-Backbone interact. energy: -0.408
local terms energy: -82.698558
where:
bonds (distance) C4'-P energy: -14.146
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -19.561
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -20.975
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: 1
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -203.375395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.375395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.411563 (E_RNA)
where:
Base-Base interactions energy: -134.304
where: short stacking energy: -61.637
Base-Backbone interact. energy: -1.158
local terms energy: -67.949481
where:
bonds (distance) C4'-P energy: -10.649
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -13.422
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: 3
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -197.693899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.693899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.727044 (E_RNA)
where:
Base-Base interactions energy: -128.469
where: short stacking energy: -58.666
Base-Backbone interact. energy: -0.207
local terms energy: -69.050840
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -12.237
flat angles C4'-P-C4' energy: -18.261
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -14.599
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: 4
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -181.466308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.466308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.588148 (E_RNA)
where:
Base-Base interactions energy: -109.987
where: short stacking energy: -44.215
Base-Backbone interact. energy: -0.415
local terms energy: -71.186064
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -13.535
flat angles C4'-P-C4' energy: -20.430
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -7.058
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -168.972546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.972546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.047784 (E_RNA)
where:
Base-Base interactions energy: -106.977
where: short stacking energy: -46.609
Base-Backbone interact. energy: -0.305
local terms energy: -61.765523
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -13.514
flat angles P-C4'-P energy: -10.900
tors. eta vs tors. theta energy: -8.499
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: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -235.258442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.258442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.346714 (E_RNA)
where:
Base-Base interactions energy: -151.244
where: short stacking energy: -71.043
Base-Backbone interact. energy: -0.105
local terms energy: -83.998464
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -17.355
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -22.075
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -254.985237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.985237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.215638 (E_RNA)
where:
Base-Base interactions energy: -164.030
where: short stacking energy: -88.472
Base-Backbone interact. energy: -0.363
local terms energy: -90.823132
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -19.943
flat angles C4'-P-C4' energy: -18.826
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -26.509
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: 5
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -238.425482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.425482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.545175 (E_RNA)
where:
Base-Base interactions energy: -152.068
where: short stacking energy: -67.069
Base-Backbone interact. energy: -0.909
local terms energy: -85.567321
where:
bonds (distance) C4'-P energy: -18.374
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -18.315
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -204.787856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.787856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.097843 (E_RNA)
where:
Base-Base interactions energy: -134.278
where: short stacking energy: -54.928
Base-Backbone interact. energy: 0.558
local terms energy: -71.378257
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -12.823
flat angles C4'-P-C4' energy: -17.516
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -13.158
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -205.765414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.765414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.791889 (E_RNA)
where:
Base-Base interactions energy: -137.932
where: short stacking energy: -53.914
Base-Backbone interact. energy: 0.018
local terms energy: -67.877681
where:
bonds (distance) C4'-P energy: -9.493
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -13.472
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -16.294
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: 6, replica: 4
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -173.191158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.191158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.240142 (E_RNA)
where:
Base-Base interactions energy: -117.278
where: short stacking energy: -49.011
Base-Backbone interact. energy: -0.357
local terms energy: -55.604959
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -11.675
flat angles C4'-P-C4' energy: -14.122
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -5.217
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: 7, replica: 3
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -170.599728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.599728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.763183 (E_RNA)
where:
Base-Base interactions energy: -121.475
where: short stacking energy: -44.718
Base-Backbone interact. energy: -0.525
local terms energy: -48.763797
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -4.691
flat angles P-C4'-P energy: -2.586
tors. eta vs tors. theta energy: -10.499
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: 8, replica: 7
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -157.416813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.416813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.489561 (E_RNA)
where:
Base-Base interactions energy: -103.190
where: short stacking energy: -42.972
Base-Backbone interact. energy: -0.298
local terms energy: -54.001475
where:
bonds (distance) C4'-P energy: -9.396
bonds (distance) P-C4' energy: -14.599
flat angles C4'-P-C4' energy: -13.456
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -5.661
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: 1, replica: 8
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -264.811600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.830659 (E_RNA)
where:
Base-Base interactions energy: -172.673
where: short stacking energy: -92.588
Base-Backbone interact. energy: 1.330
local terms energy: -93.488510
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -20.321
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -27.346
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: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -239.427316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.427316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.645563 (E_RNA)
where:
Base-Base interactions energy: -154.041
where: short stacking energy: -66.972
Base-Backbone interact. energy: -0.327
local terms energy: -85.277642
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -14.881
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -15.324
tors. eta vs tors. theta energy: -19.067
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: 1
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -209.985560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.985560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.114026 (E_RNA)
where:
Base-Base interactions energy: -136.291
where: short stacking energy: -63.565
Base-Backbone interact. energy: -0.466
local terms energy: -73.356597
where:
bonds (distance) C4'-P energy: -13.443
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -9.846
tors. eta vs tors. theta energy: -17.012
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: 5
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -226.909440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.909440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.909440 (E_RNA)
where:
Base-Base interactions energy: -144.151
where: short stacking energy: -68.591
Base-Backbone interact. energy: -0.085
local terms energy: -82.673069
where:
bonds (distance) C4'-P energy: -15.207
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -13.032
tors. eta vs tors. theta energy: -21.846
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: 5, replica: 4
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -170.748032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.748032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.785387 (E_RNA)
where:
Base-Base interactions energy: -113.803
where: short stacking energy: -51.143
Base-Backbone interact. energy: -0.279
local terms energy: -56.702962
where:
bonds (distance) C4'-P energy: -14.031
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -13.084
flat angles P-C4'-P energy: -6.260
tors. eta vs tors. theta energy: -7.006
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: 6, replica: 6
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -190.473935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.546994 (E_RNA)
where:
Base-Base interactions energy: -119.725
where: short stacking energy: -51.282
Base-Backbone interact. energy: -0.162
local terms energy: -70.660266
where:
bonds (distance) C4'-P energy: -11.796
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -11.919
flat angles P-C4'-P energy: -14.672
tors. eta vs tors. theta energy: -13.400
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: 7, replica: 7
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -166.328735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.328735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.429549 (E_RNA)
where:
Base-Base interactions energy: -102.101
where: short stacking energy: -42.099
Base-Backbone interact. energy: -0.522
local terms energy: -63.806736
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -17.087
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -5.272
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: 8, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -181.676670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.676670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.895566 (E_RNA)
where:
Base-Base interactions energy: -110.061
where: short stacking energy: -47.424
Base-Backbone interact. energy: 0.989
local terms energy: -72.824394
where:
bonds (distance) C4'-P energy: -17.496
bonds (distance) P-C4' energy: -18.367
flat angles C4'-P-C4' energy: -14.166
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -12.046
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: 1, replica: 8
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -258.920748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.920748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.920748 (E_RNA)
where:
Base-Base interactions energy: -156.572
where: short stacking energy: -78.503
Base-Backbone interact. energy: -2.557
local terms energy: -99.791616
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -26.554
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: 1
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -219.103684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.103684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.260806 (E_RNA)
where:
Base-Base interactions energy: -133.971
where: short stacking energy: -63.553
Base-Backbone interact. energy: -0.135
local terms energy: -85.155020
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -17.950
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -222.857484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.857484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.857484 (E_RNA)
where:
Base-Base interactions energy: -148.546
where: short stacking energy: -67.838
Base-Backbone interact. energy: -0.151
local terms energy: -74.160141
where:
bonds (distance) C4'-P energy: -13.794
bonds (distance) P-C4' energy: -14.922
flat angles C4'-P-C4' energy: -14.613
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -18.688
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: 4
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -193.433924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.446413 (E_RNA)
where:
Base-Base interactions energy: -118.884
where: short stacking energy: -45.860
Base-Backbone interact. energy: 0.463
local terms energy: -75.025258
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -15.068
tors. eta vs tors. theta energy: -12.936
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: 5, replica: 5
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -206.150689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.150689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.295885 (E_RNA)
where:
Base-Base interactions energy: -129.540
where: short stacking energy: -57.100
Base-Backbone interact. energy: -0.676
local terms energy: -76.079586
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -13.566
flat angles C4'-P-C4' energy: -12.576
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -18.564
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -185.692885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.781102 (E_RNA)
where:
Base-Base interactions energy: -111.170
where: short stacking energy: -51.744
Base-Backbone interact. energy: -0.021
local terms energy: -74.590330
where:
bonds (distance) C4'-P energy: -12.218
bonds (distance) P-C4' energy: -14.462
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -15.021
tors. eta vs tors. theta energy: -15.470
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -189.535073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.535073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.592367 (E_RNA)
where:
Base-Base interactions energy: -121.801
where: short stacking energy: -51.047
Base-Backbone interact. energy: -0.561
local terms energy: -67.230476
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -12.724
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -9.825
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: 8, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -174.723053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.723053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.289404 (E_RNA)
where:
Base-Base interactions energy: -111.851
where: short stacking energy: -56.485
Base-Backbone interact. energy: -0.012
local terms energy: -63.426553
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -10.039
flat angles C4'-P-C4' energy: -18.459
flat angles P-C4'-P energy: -4.999
tors. eta vs tors. theta energy: -12.325
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: 8
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -259.152940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.223386 (E_RNA)
where:
Base-Base interactions energy: -165.983
where: short stacking energy: -82.827
Base-Backbone interact. energy: -0.015
local terms energy: -93.224706
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -19.913
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -27.010
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: 1
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -222.633028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.633028 (E_RNA)
where:
Base-Base interactions energy: -143.616
where: short stacking energy: -69.437
Base-Backbone interact. energy: -0.320
local terms energy: -78.697333
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -19.436
flat angles P-C4'-P energy: -6.643
tors. eta vs tors. theta energy: -21.625
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: 3, replica: 4
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -211.892177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.942095 (E_RNA)
where:
Base-Base interactions energy: -135.743
where: short stacking energy: -57.941
Base-Backbone interact. energy: -0.858
local terms energy: -75.341060
where:
bonds (distance) C4'-P energy: -18.307
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -5.625
tors. eta vs tors. theta energy: -16.946
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -223.965196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.965196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.988766 (E_RNA)
where:
Base-Base interactions energy: -144.563
where: short stacking energy: -66.961
Base-Backbone interact. energy: -0.223
local terms energy: -79.203365
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -15.959
flat angles C4'-P-C4' energy: -19.053
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -20.870
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -200.957323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.957323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.040109 (E_RNA)
where:
Base-Base interactions energy: -131.986
where: short stacking energy: -55.948
Base-Backbone interact. energy: -0.904
local terms energy: -68.149559
where:
bonds (distance) C4'-P energy: -10.421
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -9.655
tors. eta vs tors. theta energy: -13.640
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -181.200300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.200300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.260479 (E_RNA)
where:
Base-Base interactions energy: -118.817
where: short stacking energy: -53.324
Base-Backbone interact. energy: -0.069
local terms energy: -62.373995
where:
bonds (distance) C4'-P energy: -11.625
bonds (distance) P-C4' energy: -11.956
flat angles C4'-P-C4' energy: -10.934
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -15.731
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: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -179.432490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.432490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.471097 (E_RNA)
where:
Base-Base interactions energy: -115.997
where: short stacking energy: -50.109
Base-Backbone interact. energy: -1.078
local terms energy: -62.396382
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -10.871
flat angles C4'-P-C4' energy: -14.580
flat angles P-C4'-P energy: -7.759
tors. eta vs tors. theta energy: -11.276
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -152.180072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.180072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.185316 (E_RNA)
where:
Base-Base interactions energy: -94.765
where: short stacking energy: -40.772
Base-Backbone interact. energy: -0.299
local terms energy: -57.121433
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -10.491
flat angles P-C4'-P energy: -4.567
tors. eta vs tors. theta energy: -4.093
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -262.688200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.689680 (E_RNA)
where:
Base-Base interactions energy: -167.561
where: short stacking energy: -84.286
Base-Backbone interact. energy: -0.351
local terms energy: -94.778512
where:
bonds (distance) C4'-P energy: -14.128
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -22.344
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -25.517
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -223.933933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.027897 (E_RNA)
where:
Base-Base interactions energy: -145.425
where: short stacking energy: -57.552
Base-Backbone interact. energy: -0.285
local terms energy: -78.317382
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -13.893
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: 1
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -215.720868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.742385 (E_RNA)
where:
Base-Base interactions energy: -146.893
where: short stacking energy: -60.915
Base-Backbone interact. energy: -0.003
local terms energy: -68.846547
where:
bonds (distance) C4'-P energy: -12.910
bonds (distance) P-C4' energy: -13.057
flat angles C4'-P-C4' energy: -17.030
flat angles P-C4'-P energy: -8.022
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -214.495636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.552840 (E_RNA)
where:
Base-Base interactions energy: -133.200
where: short stacking energy: -72.388
Base-Backbone interact. energy: -0.090
local terms energy: -81.263254
where:
bonds (distance) C4'-P energy: -13.634
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -10.752
tors. eta vs tors. theta energy: -17.183
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: 473
Temperature: 1.157143
Total energy: -232.804512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.804512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.859095 (E_RNA)
where:
Base-Base interactions energy: -143.484
where: short stacking energy: -69.170
Base-Backbone interact. energy: -0.017
local terms energy: -89.357539
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -20.427
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -19.547
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: 473
Temperature: 1.221429
Total energy: -187.521133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.521133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.521133 (E_RNA)
where:
Base-Base interactions energy: -123.771
where: short stacking energy: -50.223
Base-Backbone interact. energy: -0.639
local terms energy: -63.111197
where:
bonds (distance) C4'-P energy: -9.230
bonds (distance) P-C4' energy: -16.274
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -6.150
tors. eta vs tors. theta energy: -12.399
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: 7, replica: 6
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -180.058197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.058197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.209046 (E_RNA)
where:
Base-Base interactions energy: -116.597
where: short stacking energy: -54.431
Base-Backbone interact. energy: -0.176
local terms energy: -63.435155
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -13.461
flat angles C4'-P-C4' energy: -11.321
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -9.035
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -178.696718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.696718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.885936 (E_RNA)
where:
Base-Base interactions energy: -112.768
where: short stacking energy: -49.777
Base-Backbone interact. energy: 0.022
local terms energy: -66.139006
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -14.235
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -7.424
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: 1, replica: 8
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -244.361759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.361759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.373657 (E_RNA)
where:
Base-Base interactions energy: -158.779
where: short stacking energy: -76.080
Base-Backbone interact. energy: -2.605
local terms energy: -82.990199
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -19.301
flat angles P-C4'-P energy: -10.163
tors. eta vs tors. theta energy: -19.424
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: 4
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -220.633436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.633436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.683059 (E_RNA)
where:
Base-Base interactions energy: -151.830
where: short stacking energy: -55.214
Base-Backbone interact. energy: -0.418
local terms energy: -68.434909
where:
bonds (distance) C4'-P energy: -16.104
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -14.518
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -9.740
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: 5
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -215.848555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.848555 (E_RNA)
where:
Base-Base interactions energy: -137.168
where: short stacking energy: -60.133
Base-Backbone interact. energy: -0.214
local terms energy: -78.466637
where:
bonds (distance) C4'-P energy: -18.123
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -19.453
flat angles P-C4'-P energy: -8.420
tors. eta vs tors. theta energy: -14.343
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: 474
Temperature: 1.092857
Total energy: -208.106952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.106952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.158979 (E_RNA)
where:
Base-Base interactions energy: -144.387
where: short stacking energy: -60.356
Base-Backbone interact. energy: -0.009
local terms energy: -63.763141
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -9.601
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -12.271
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -248.604387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.604387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.614809 (E_RNA)
where:
Base-Base interactions energy: -160.485
where: short stacking energy: -80.567
Base-Backbone interact. energy: -0.017
local terms energy: -88.112642
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -26.225
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: 6, replica: 7
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -183.524762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.524762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.770569 (E_RNA)
where:
Base-Base interactions energy: -118.298
where: short stacking energy: -50.968
Base-Backbone interact. energy: -0.192
local terms energy: -65.280132
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -11.820
flat angles C4'-P-C4' energy: -18.943
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -8.204
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: 3
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -171.647222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.647222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.712662 (E_RNA)
where:
Base-Base interactions energy: -109.815
where: short stacking energy: -45.331
Base-Backbone interact. energy: -0.119
local terms energy: -61.778195
where:
bonds (distance) C4'-P energy: -11.978
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -10.752
flat angles P-C4'-P energy: -10.978
tors. eta vs tors. theta energy: -11.454
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: 8, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -184.339050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.339050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.478531 (E_RNA)
where:
Base-Base interactions energy: -118.540
where: short stacking energy: -58.150
Base-Backbone interact. energy: -0.170
local terms energy: -65.768551
where:
bonds (distance) C4'-P energy: -16.216
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -9.856
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -12.402
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: 1, replica: 8
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -238.552672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.552672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.573323 (E_RNA)
where:
Base-Base interactions energy: -151.881
where: short stacking energy: -69.063
Base-Backbone interact. energy: -0.067
local terms energy: -86.625195
where:
bonds (distance) C4'-P energy: -15.165
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -19.359
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -19.186
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -216.796928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.796928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.846238 (E_RNA)
where:
Base-Base interactions energy: -147.574
where: short stacking energy: -66.137
Base-Backbone interact. energy: -0.846
local terms energy: -68.426459
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -12.095
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -11.269
tors. eta vs tors. theta energy: -11.342
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -211.441180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.441180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.528092 (E_RNA)
where:
Base-Base interactions energy: -148.178
where: short stacking energy: -55.120
Base-Backbone interact. energy: 0.842
local terms energy: -64.192629
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -13.356
flat angles P-C4'-P energy: -8.306
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -243.867913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.867913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.321222 (E_RNA)
where:
Base-Base interactions energy: -156.352
where: short stacking energy: -77.037
Base-Backbone interact. energy: -0.090
local terms energy: -87.879556
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -22.593
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: 1
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -220.022512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.022512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.045123 (E_RNA)
where:
Base-Base interactions energy: -138.609
where: short stacking energy: -64.347
Base-Backbone interact. energy: -0.604
local terms energy: -80.832287
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -17.848
flat angles C4'-P-C4' energy: -17.300
flat angles P-C4'-P energy: -10.429
tors. eta vs tors. theta energy: -19.778
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: 6, replica: 7
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -188.206170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.206170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.294154 (E_RNA)
where:
Base-Base interactions energy: -120.298
where: short stacking energy: -53.217
Base-Backbone interact. energy: 0.300
local terms energy: -68.296679
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -16.387
flat angles C4'-P-C4' energy: -18.924
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -7.801
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: 7, replica: 3
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -162.223137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.223137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.275386 (E_RNA)
where:
Base-Base interactions energy: -105.338
where: short stacking energy: -43.716
Base-Backbone interact. energy: 1.284
local terms energy: -58.221210
where:
bonds (distance) C4'-P energy: -11.452
bonds (distance) P-C4' energy: -19.609
flat angles C4'-P-C4' energy: -11.253
flat angles P-C4'-P energy: -8.542
tors. eta vs tors. theta energy: -7.365
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: 8, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -185.790195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.894557 (E_RNA)
where:
Base-Base interactions energy: -119.282
where: short stacking energy: -53.336
Base-Backbone interact. energy: -0.379
local terms energy: -66.233658
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -21.343
flat angles C4'-P-C4' energy: -12.839
flat angles P-C4'-P energy: -4.685
tors. eta vs tors. theta energy: -14.051
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: 1, replica: 8
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -264.735499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.735499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.759910 (E_RNA)
where:
Base-Base interactions energy: -167.969
where: short stacking energy: -81.651
Base-Backbone interact. energy: -2.172
local terms energy: -94.619068
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -21.281
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -25.645
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: 5
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -217.437049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.437049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.437049 (E_RNA)
where:
Base-Base interactions energy: -141.200
where: short stacking energy: -62.188
Base-Backbone interact. energy: -0.144
local terms energy: -76.093515
where:
bonds (distance) C4'-P energy: -17.882
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -10.691
tors. eta vs tors. theta energy: -13.677
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: 3, replica: 2
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -229.478960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.478960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.641822 (E_RNA)
where:
Base-Base interactions energy: -146.934
where: short stacking energy: -74.638
Base-Backbone interact. energy: -0.009
local terms energy: -82.698006
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -14.291
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -21.290
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: 4, replica: 4
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -206.281724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.281724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.366898 (E_RNA)
where:
Base-Base interactions energy: -142.051
where: short stacking energy: -55.969
Base-Backbone interact. energy: -1.061
local terms energy: -63.255034
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -9.121
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -10.517
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: 7
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -208.005357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.005357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.032115 (E_RNA)
where:
Base-Base interactions energy: -132.138
where: short stacking energy: -61.328
Base-Backbone interact. energy: 0.309
local terms energy: -76.203691
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -14.815
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: 6, replica: 1
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -176.533547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.533547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.558481 (E_RNA)
where:
Base-Base interactions energy: -114.037
where: short stacking energy: -49.716
Base-Backbone interact. energy: -0.074
local terms energy: -62.446794
where:
bonds (distance) C4'-P energy: -11.744
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -14.804
flat angles P-C4'-P energy: -5.720
tors. eta vs tors. theta energy: -14.269
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: 7, replica: 6
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -176.901138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.901138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.955202 (E_RNA)
where:
Base-Base interactions energy: -108.032
where: short stacking energy: -43.164
Base-Backbone interact. energy: -1.019
local terms energy: -67.904241
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -10.935
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -6.714
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: 476
Temperature: 1.350000
Total energy: -180.414348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.414348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.430050 (E_RNA)
where:
Base-Base interactions energy: -112.862
where: short stacking energy: -51.736
Base-Backbone interact. energy: -0.750
local terms energy: -66.818354
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -15.855
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -9.483
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: 1, replica: 8
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -262.186565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.186565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.237148 (E_RNA)
where:
Base-Base interactions energy: -174.586
where: short stacking energy: -90.155
Base-Backbone interact. energy: -0.058
local terms energy: -87.592656
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -17.254
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -9.759
tors. eta vs tors. theta energy: -26.773
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -232.025080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.025080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.050001 (E_RNA)
where:
Base-Base interactions energy: -152.258
where: short stacking energy: -67.326
Base-Backbone interact. energy: -0.163
local terms energy: -79.628613
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -20.149
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: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -234.467852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.467852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.513941 (E_RNA)
where:
Base-Base interactions energy: -151.855
where: short stacking energy: -81.795
Base-Backbone interact. energy: 0.002
local terms energy: -82.661237
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -7.196
tors. eta vs tors. theta energy: -24.798
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -196.796732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.796732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.853235 (E_RNA)
where:
Base-Base interactions energy: -134.948
where: short stacking energy: -49.168
Base-Backbone interact. energy: -0.482
local terms energy: -61.422863
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -10.222
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -8.535
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: 7
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -205.187938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.293015 (E_RNA)
where:
Base-Base interactions energy: -122.555
where: short stacking energy: -54.902
Base-Backbone interact. energy: -0.123
local terms energy: -82.614981
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -14.982
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: 1
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -192.847773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.847773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.957446 (E_RNA)
where:
Base-Base interactions energy: -128.635
where: short stacking energy: -58.876
Base-Backbone interact. energy: -0.126
local terms energy: -64.196785
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -8.529
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -11.812
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: 6
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -172.359993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.359993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.689121 (E_RNA)
where:
Base-Base interactions energy: -105.586
where: short stacking energy: -40.892
Base-Backbone interact. energy: 0.261
local terms energy: -67.363732
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -15.313
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -5.571
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: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -155.302727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.380096 (E_RNA)
where:
Base-Base interactions energy: -103.345
where: short stacking energy: -44.245
Base-Backbone interact. energy: -0.255
local terms energy: -51.780415
where:
bonds (distance) C4'-P energy: -11.344
bonds (distance) P-C4' energy: -18.155
flat angles C4'-P-C4' energy: -4.253
flat angles P-C4'-P energy: -11.651
tors. eta vs tors. theta energy: -6.378
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: 1, replica: 5
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -246.584936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.622093 (E_RNA)
where:
Base-Base interactions energy: -161.610
where: short stacking energy: -76.227
Base-Backbone interact. energy: -0.755
local terms energy: -84.256993
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -20.408
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: 8
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -257.269015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.269015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.433220 (E_RNA)
where:
Base-Base interactions energy: -161.491
where: short stacking energy: -85.576
Base-Backbone interact. energy: -0.567
local terms energy: -95.375522
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -17.228
flat angles C4'-P-C4' energy: -17.981
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -27.556
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: 4
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -200.879477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.974968 (E_RNA)
where:
Base-Base interactions energy: -122.293
where: short stacking energy: -47.322
Base-Backbone interact. energy: -1.036
local terms energy: -77.645823
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -20.287
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -7.447
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -227.401352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.455283 (E_RNA)
where:
Base-Base interactions energy: -145.667
where: short stacking energy: -69.541
Base-Backbone interact. energy: -0.115
local terms energy: -81.674279
where:
bonds (distance) C4'-P energy: -13.231
bonds (distance) P-C4' energy: -18.823
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -7.719
tors. eta vs tors. theta energy: -21.630
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: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -200.750996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.193042 (E_RNA)
where:
Base-Base interactions energy: -135.538
where: short stacking energy: -67.586
Base-Backbone interact. energy: -0.612
local terms energy: -65.043247
where:
bonds (distance) C4'-P energy: -10.919
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -10.239
tors. eta vs tors. theta energy: -13.487
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: 1
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -188.537693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.537693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.674570 (E_RNA)
where:
Base-Base interactions energy: -120.564
where: short stacking energy: -47.532
Base-Backbone interact. energy: -0.628
local terms energy: -67.482195
where:
bonds (distance) C4'-P energy: -14.808
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -10.730
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -152.628725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.628725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.639458 (E_RNA)
where:
Base-Base interactions energy: -102.274
where: short stacking energy: -41.598
Base-Backbone interact. energy: -0.169
local terms energy: -50.196103
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -14.347
flat angles C4'-P-C4' energy: -14.615
flat angles P-C4'-P energy: -1.368
tors. eta vs tors. theta energy: -3.467
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: 8, replica: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -163.490475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.490475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.561441 (E_RNA)
where:
Base-Base interactions energy: -97.837
where: short stacking energy: -35.075
Base-Backbone interact. energy: -0.318
local terms energy: -65.406845
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -14.192
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -7.190
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: 1, replica: 5
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -254.615579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.615579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.631008 (E_RNA)
where:
Base-Base interactions energy: -169.765
where: short stacking energy: -83.762
Base-Backbone interact. energy: -0.034
local terms energy: -84.831906
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -18.024
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -18.359
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: 2, replica: 8
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -262.056597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.056597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.056597 (E_RNA)
where:
Base-Base interactions energy: -173.064
where: short stacking energy: -90.133
Base-Backbone interact. energy: -1.461
local terms energy: -87.531335
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -28.430
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: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -215.486494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.486494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.553091 (E_RNA)
where:
Base-Base interactions energy: -133.443
where: short stacking energy: -64.143
Base-Backbone interact. energy: -0.510
local terms energy: -81.600552
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -17.289
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -18.115
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -221.861184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.861184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.998214 (E_RNA)
where:
Base-Base interactions energy: -136.791
where: short stacking energy: -66.904
Base-Backbone interact. energy: 0.633
local terms energy: -85.840365
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -10.513
tors. eta vs tors. theta energy: -22.257
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -199.584358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.584358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.635762 (E_RNA)
where:
Base-Base interactions energy: -132.431
where: short stacking energy: -54.139
Base-Backbone interact. energy: -0.384
local terms energy: -66.821304
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -14.916
flat angles P-C4'-P energy: -7.015
tors. eta vs tors. theta energy: -10.155
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -192.385769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.710751 (E_RNA)
where:
Base-Base interactions energy: -130.525
where: short stacking energy: -62.606
Base-Backbone interact. energy: -0.121
local terms energy: -62.064758
where:
bonds (distance) C4'-P energy: -9.188
bonds (distance) P-C4' energy: -14.709
flat angles C4'-P-C4' energy: -11.959
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -13.704
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: 1
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -179.063892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.063892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.650646 (E_RNA)
where:
Base-Base interactions energy: -115.612
where: short stacking energy: -57.996
Base-Backbone interact. energy: -0.020
local terms energy: -64.018694
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -12.001
flat angles P-C4'-P energy: -8.106
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -154.122413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.122413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.456853 (E_RNA)
where:
Base-Base interactions energy: -103.903
where: short stacking energy: -42.848
Base-Backbone interact. energy: 0.427
local terms energy: -50.981098
where:
bonds (distance) C4'-P energy: -15.682
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -15.658
flat angles P-C4'-P energy: 0.238
tors. eta vs tors. theta energy: -2.715
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: 5
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -260.596189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.596189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.596189 (E_RNA)
where:
Base-Base interactions energy: -175.926
where: short stacking energy: -84.858
Base-Backbone interact. energy: -0.219
local terms energy: -84.451575
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -17.420
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: 8
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -257.529019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.529019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.608562 (E_RNA)
where:
Base-Base interactions energy: -162.235
where: short stacking energy: -85.954
Base-Backbone interact. energy: -0.024
local terms energy: -95.349112
where:
bonds (distance) C4'-P energy: -19.981
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -20.492
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -25.684
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -245.440933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.440933 (E_RNA)
where:
Base-Base interactions energy: -158.932
where: short stacking energy: -74.007
Base-Backbone interact. energy: -0.006
local terms energy: -86.503380
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -16.370
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -23.439
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: 4
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -201.503900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.503900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.546240 (E_RNA)
where:
Base-Base interactions energy: -133.115
where: short stacking energy: -61.489
Base-Backbone interact. energy: -0.378
local terms energy: -68.053130
where:
bonds (distance) C4'-P energy: -11.829
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -11.373
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: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -180.618854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.618854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.680893 (E_RNA)
where:
Base-Base interactions energy: -119.772
where: short stacking energy: -48.217
Base-Backbone interact. energy: -0.664
local terms energy: -60.245167
where:
bonds (distance) C4'-P energy: -12.098
bonds (distance) P-C4' energy: -14.444
flat angles C4'-P-C4' energy: -18.385
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -3.485
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: 7
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -198.250429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.250429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.510416 (E_RNA)
where:
Base-Base interactions energy: -130.552
where: short stacking energy: -59.694
Base-Backbone interact. energy: 1.730
local terms energy: -69.688144
where:
bonds (distance) C4'-P energy: -12.797
bonds (distance) P-C4' energy: -19.561
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -11.510
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -179.112823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.112823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.205734 (E_RNA)
where:
Base-Base interactions energy: -118.938
where: short stacking energy: -52.765
Base-Backbone interact. energy: -0.752
local terms energy: -59.515411
where:
bonds (distance) C4'-P energy: -14.400
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -13.658
flat angles P-C4'-P energy: -5.941
tors. eta vs tors. theta energy: -11.040
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: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -150.682772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.682772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.798873 (E_RNA)
where:
Base-Base interactions energy: -100.289
where: short stacking energy: -43.494
Base-Backbone interact. energy: -0.129
local terms energy: -50.380954
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -11.544
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: 1.609
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: 5
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -263.460810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.460810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.569580 (E_RNA)
where:
Base-Base interactions energy: -174.113
where: short stacking energy: -83.637
Base-Backbone interact. energy: -0.451
local terms energy: -89.006069
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -20.598
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -19.871
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -245.028569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.028569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.048704 (E_RNA)
where:
Base-Base interactions energy: -151.386
where: short stacking energy: -76.513
Base-Backbone interact. energy: -0.260
local terms energy: -93.402886
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -15.506
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -26.588
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -232.500717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.500717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.644363 (E_RNA)
where:
Base-Base interactions energy: -148.927
where: short stacking energy: -72.332
Base-Backbone interact. energy: 0.043
local terms energy: -83.760317
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -16.914
flat angles C4'-P-C4' energy: -14.886
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -20.392
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: 481
Temperature: 1.092857
Total energy: -201.588219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.588219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.731233 (E_RNA)
where:
Base-Base interactions energy: -139.459
where: short stacking energy: -55.130
Base-Backbone interact. energy: -0.069
local terms energy: -62.203014
where:
bonds (distance) C4'-P energy: -14.688
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -10.793
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -7.431
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -182.483882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.483882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.550669 (E_RNA)
where:
Base-Base interactions energy: -118.545
where: short stacking energy: -45.695
Base-Backbone interact. energy: -0.454
local terms energy: -63.551304
where:
bonds (distance) C4'-P energy: -12.874
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -16.218
flat angles P-C4'-P energy: -7.523
tors. eta vs tors. theta energy: -8.120
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -209.008581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.008581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.030544 (E_RNA)
where:
Base-Base interactions energy: -133.702
where: short stacking energy: -62.402
Base-Backbone interact. energy: -0.015
local terms energy: -75.313280
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -13.708
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -16.500
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -174.228862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.285735 (E_RNA)
where:
Base-Base interactions energy: -117.541
where: short stacking energy: -51.263
Base-Backbone interact. energy: -0.022
local terms energy: -56.722733
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -9.851
flat angles P-C4'-P energy: -7.410
tors. eta vs tors. theta energy: -7.057
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: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -161.094240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.094240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.320783 (E_RNA)
where:
Base-Base interactions energy: -109.399
where: short stacking energy: -41.073
Base-Backbone interact. energy: -0.113
local terms energy: -51.808427
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -14.576
flat angles C4'-P-C4' energy: -10.199
flat angles P-C4'-P energy: -7.229
tors. eta vs tors. theta energy: -2.138
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -256.965926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.965926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.173075 (E_RNA)
where:
Base-Base interactions energy: -170.550
where: short stacking energy: -83.774
Base-Backbone interact. energy: -0.280
local terms energy: -86.343087
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -20.775
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -21.449
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -253.946140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.946140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.956775 (E_RNA)
where:
Base-Base interactions energy: -164.818
where: short stacking energy: -86.786
Base-Backbone interact. energy: -0.634
local terms energy: -88.505083
where:
bonds (distance) C4'-P energy: -11.566
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -18.258
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -24.138
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: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -212.168021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.168021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.338978 (E_RNA)
where:
Base-Base interactions energy: -144.865
where: short stacking energy: -60.794
Base-Backbone interact. energy: -0.332
local terms energy: -67.142447
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -11.462
flat angles C4'-P-C4' energy: -16.035
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -9.256
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -227.993550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.993550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.062953 (E_RNA)
where:
Base-Base interactions energy: -151.183
where: short stacking energy: -70.014
Base-Backbone interact. energy: -0.105
local terms energy: -76.775036
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -14.180
flat angles P-C4'-P energy: -9.435
tors. eta vs tors. theta energy: -19.731
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: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -212.207066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.207066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.385857 (E_RNA)
where:
Base-Base interactions energy: -137.713
where: short stacking energy: -60.138
Base-Backbone interact. energy: 0.080
local terms energy: -74.752595
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -17.105
flat angles P-C4'-P energy: -8.036
tors. eta vs tors. theta energy: -15.301
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -188.115377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.115377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.231197 (E_RNA)
where:
Base-Base interactions energy: -115.781
where: short stacking energy: -44.881
Base-Backbone interact. energy: -0.874
local terms energy: -71.576106
where:
bonds (distance) C4'-P energy: -12.752
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -19.262
flat angles P-C4'-P energy: -8.855
tors. eta vs tors. theta energy: -14.379
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: 7, replica: 1
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -185.142383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.142383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.298985 (E_RNA)
where:
Base-Base interactions energy: -122.796
where: short stacking energy: -56.091
Base-Backbone interact. energy: -0.318
local terms energy: -62.185382
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -6.441
tors. eta vs tors. theta energy: -16.582
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -166.743350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.743350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.743350 (E_RNA)
where:
Base-Base interactions energy: -115.501
where: short stacking energy: -45.816
Base-Backbone interact. energy: 1.392
local terms energy: -52.634506
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -11.801
flat angles P-C4'-P energy: -6.678
tors. eta vs tors. theta energy: -3.885
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: 1, replica: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -254.747620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.747620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.755855 (E_RNA)
where:
Base-Base interactions energy: -166.787
where: short stacking energy: -77.584
Base-Backbone interact. energy: -0.375
local terms energy: -87.593905
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -17.515
flat angles C4'-P-C4' energy: -21.839
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -17.372
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -248.068214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.068214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.068214 (E_RNA)
where:
Base-Base interactions energy: -158.275
where: short stacking energy: -80.182
Base-Backbone interact. energy: -0.085
local terms energy: -89.707599
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -13.606
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -23.440
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: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -214.565334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.565334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.624237 (E_RNA)
where:
Base-Base interactions energy: -137.197
where: short stacking energy: -52.895
Base-Backbone interact. energy: 1.404
local terms energy: -78.831092
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -15.339
tors. eta vs tors. theta energy: -12.129
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: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -219.408524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.408524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.542259 (E_RNA)
where:
Base-Base interactions energy: -138.928
where: short stacking energy: -62.325
Base-Backbone interact. energy: 0.152
local terms energy: -80.765514
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -10.160
tors. eta vs tors. theta energy: -18.955
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -202.222308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.222308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.255401 (E_RNA)
where:
Base-Base interactions energy: -137.237
where: short stacking energy: -59.984
Base-Backbone interact. energy: -0.184
local terms energy: -64.833809
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -12.707
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -10.155
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -185.810403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.624151 (E_RNA)
where:
Base-Base interactions energy: -117.857
where: short stacking energy: -60.895
Base-Backbone interact. energy: -0.472
local terms energy: -68.294798
where:
bonds (distance) C4'-P energy: -7.752
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -14.220
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: 1
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -182.514292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.514292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.762210 (E_RNA)
where:
Base-Base interactions energy: -114.550
where: short stacking energy: -53.060
Base-Backbone interact. energy: 0.402
local terms energy: -68.614837
where:
bonds (distance) C4'-P energy: -13.670
bonds (distance) P-C4' energy: -12.019
flat angles C4'-P-C4' energy: -19.827
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -10.025
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -186.462830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.462830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.583383 (E_RNA)
where:
Base-Base interactions energy: -119.742
where: short stacking energy: -53.676
Base-Backbone interact. energy: -0.105
local terms energy: -66.736243
where:
bonds (distance) C4'-P energy: -11.285
bonds (distance) P-C4' energy: -15.270
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -11.369
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: 1, replica: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -253.702207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.702207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.777929 (E_RNA)
where:
Base-Base interactions energy: -164.455
where: short stacking energy: -73.192
Base-Backbone interact. energy: -0.283
local terms energy: -89.039654
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -20.481
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -18.161
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -253.536544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.536544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.536544 (E_RNA)
where:
Base-Base interactions energy: -161.213
where: short stacking energy: -84.809
Base-Backbone interact. energy: -0.011
local terms energy: -92.312606
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -23.773
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: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -237.604709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.659986 (E_RNA)
where:
Base-Base interactions energy: -151.814
where: short stacking energy: -64.067
Base-Backbone interact. energy: -0.190
local terms energy: -85.655433
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -20.219
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -16.806
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: 3
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -209.863089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.905810 (E_RNA)
where:
Base-Base interactions energy: -136.013
where: short stacking energy: -53.484
Base-Backbone interact. energy: -0.312
local terms energy: -73.580449
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -15.482
flat angles P-C4'-P energy: -12.266
tors. eta vs tors. theta energy: -11.752
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -210.730457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.730457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.837463 (E_RNA)
where:
Base-Base interactions energy: -138.562
where: short stacking energy: -61.295
Base-Backbone interact. energy: -0.381
local terms energy: -71.895188
where:
bonds (distance) C4'-P energy: -6.268
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -18.700
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -18.802
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -193.275562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.275562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.345923 (E_RNA)
where:
Base-Base interactions energy: -126.087
where: short stacking energy: -44.794
Base-Backbone interact. energy: -0.046
local terms energy: -67.212928
where:
bonds (distance) C4'-P energy: -14.499
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -17.548
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -8.120
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: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -188.238023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.238023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.354778 (E_RNA)
where:
Base-Base interactions energy: -126.029
where: short stacking energy: -57.098
Base-Backbone interact. energy: 0.152
local terms energy: -62.478403
where:
bonds (distance) C4'-P energy: -6.675
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -15.172
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -11.605
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: 1
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -168.969623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.969623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.057860 (E_RNA)
where:
Base-Base interactions energy: -112.332
where: short stacking energy: -47.138
Base-Backbone interact. energy: -0.232
local terms energy: -56.494646
where:
bonds (distance) C4'-P energy: -10.537
bonds (distance) P-C4' energy: -15.017
flat angles C4'-P-C4' energy: -12.712
flat angles P-C4'-P energy: -6.536
tors. eta vs tors. theta energy: -11.692
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: 1, replica: 5
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -246.719178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.719178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.794911 (E_RNA)
where:
Base-Base interactions energy: -160.637
where: short stacking energy: -74.919
Base-Backbone interact. energy: -0.511
local terms energy: -85.647241
where:
bonds (distance) C4'-P energy: -19.725
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -13.866
tors. eta vs tors. theta energy: -16.771
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: 7
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -231.460635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.460635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.489994 (E_RNA)
where:
Base-Base interactions energy: -148.503
where: short stacking energy: -72.350
Base-Backbone interact. energy: -0.003
local terms energy: -82.983961
where:
bonds (distance) C4'-P energy: -15.286
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -19.328
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -18.094
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: 8
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -244.432348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.432348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.470175 (E_RNA)
where:
Base-Base interactions energy: -164.595
where: short stacking energy: -86.394
Base-Backbone interact. energy: -0.041
local terms energy: -79.833841
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -15.047
flat angles P-C4'-P energy: -10.313
tors. eta vs tors. theta energy: -20.256
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -207.601369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.601369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.611545 (E_RNA)
where:
Base-Base interactions energy: -138.855
where: short stacking energy: -63.180
Base-Backbone interact. energy: 1.860
local terms energy: -70.616373
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -11.722
flat angles C4'-P-C4' energy: -15.254
flat angles P-C4'-P energy: -14.008
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -190.150164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.150164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.174218 (E_RNA)
where:
Base-Base interactions energy: -120.416
where: short stacking energy: -53.041
Base-Backbone interact. energy: -0.810
local terms energy: -68.948901
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -14.013
flat angles P-C4'-P energy: -14.642
tors. eta vs tors. theta energy: -6.887
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -183.522035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.522035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.791980 (E_RNA)
where:
Base-Base interactions energy: -115.229
where: short stacking energy: -54.631
Base-Backbone interact. energy: -0.605
local terms energy: -67.958057
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -14.705
flat angles C4'-P-C4' energy: -21.288
flat angles P-C4'-P energy: -8.591
tors. eta vs tors. theta energy: -8.138
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: 6
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -158.022402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.022402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.233567 (E_RNA)
where:
Base-Base interactions energy: -117.618
where: short stacking energy: -49.414
Base-Backbone interact. energy: -0.683
local terms energy: -39.933105
where:
bonds (distance) C4'-P energy: -5.474
bonds (distance) P-C4' energy: -12.832
flat angles C4'-P-C4' energy: -10.363
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: -3.803
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: 1
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -169.027585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.027585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.205795 (E_RNA)
where:
Base-Base interactions energy: -100.043
where: short stacking energy: -38.440
Base-Backbone interact. energy: -0.014
local terms energy: -69.148406
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -7.470
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: 486
Temperature: 0.900000
Total energy: -248.707036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.714185 (E_RNA)
where:
Base-Base interactions energy: -159.390
where: short stacking energy: -76.284
Base-Backbone interact. energy: -0.084
local terms energy: -89.240766
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -17.362
tors. eta vs tors. theta energy: -20.705
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -237.451352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.451352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.559583 (E_RNA)
where:
Base-Base interactions energy: -160.604
where: short stacking energy: -76.076
Base-Backbone interact. energy: -0.392
local terms energy: -76.563619
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -10.721
flat angles C4'-P-C4' energy: -17.662
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -15.740
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -238.784357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.784357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.835290 (E_RNA)
where:
Base-Base interactions energy: -158.816
where: short stacking energy: -73.554
Base-Backbone interact. energy: -0.271
local terms energy: -79.748233
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -15.997
flat angles C4'-P-C4' energy: -16.227
flat angles P-C4'-P energy: -12.550
tors. eta vs tors. theta energy: -18.840
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -215.887317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.887317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.887317 (E_RNA)
where:
Base-Base interactions energy: -144.418
where: short stacking energy: -67.237
Base-Backbone interact. energy: -0.306
local terms energy: -71.164162
where:
bonds (distance) C4'-P energy: -12.640
bonds (distance) P-C4' energy: -17.901
flat angles C4'-P-C4' energy: -11.061
flat angles P-C4'-P energy: -8.603
tors. eta vs tors. theta energy: -20.960
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: 5, replica: 4
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -201.904168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.904168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.989970 (E_RNA)
where:
Base-Base interactions energy: -122.231
where: short stacking energy: -54.617
Base-Backbone interact. energy: -0.225
local terms energy: -79.533752
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -19.151
flat angles C4'-P-C4' energy: -17.064
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -15.602
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -191.455445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.455445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.499807 (E_RNA)
where:
Base-Base interactions energy: -124.864
where: short stacking energy: -49.485
Base-Backbone interact. energy: -0.236
local terms energy: -66.399858
where:
bonds (distance) C4'-P energy: -12.450
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -13.837
flat angles P-C4'-P energy: -11.690
tors. eta vs tors. theta energy: -7.606
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: 1
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -178.177644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.177644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.509193 (E_RNA)
where:
Base-Base interactions energy: -111.790
where: short stacking energy: -53.474
Base-Backbone interact. energy: -0.107
local terms energy: -66.611683
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -9.309
flat angles C4'-P-C4' energy: -15.502
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -12.388
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: 6
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -150.531182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.531182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.049518 (E_RNA)
where:
Base-Base interactions energy: -96.638
where: short stacking energy: -44.121
Base-Backbone interact. energy: -0.567
local terms energy: -53.844547
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -14.550
flat angles C4'-P-C4' energy: -13.609
flat angles P-C4'-P energy: -2.773
tors. eta vs tors. theta energy: -7.265
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: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -253.146629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.146629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.146629 (E_RNA)
where:
Base-Base interactions energy: -165.038
where: short stacking energy: -80.504
Base-Backbone interact. energy: -0.041
local terms energy: -88.067951
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -26.501
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: 5
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -239.978628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.043099 (E_RNA)
where:
Base-Base interactions energy: -155.211
where: short stacking energy: -69.592
Base-Backbone interact. energy: -0.728
local terms energy: -84.103991
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -17.307
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -231.508239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.508239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.582529 (E_RNA)
where:
Base-Base interactions energy: -157.039
where: short stacking energy: -67.154
Base-Backbone interact. energy: -0.871
local terms energy: -73.672957
where:
bonds (distance) C4'-P energy: -11.350
bonds (distance) P-C4' energy: -12.215
flat angles C4'-P-C4' energy: -20.212
flat angles P-C4'-P energy: -9.324
tors. eta vs tors. theta energy: -20.571
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -212.105401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.105401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.326361 (E_RNA)
where:
Base-Base interactions energy: -138.106
where: short stacking energy: -59.849
Base-Backbone interact. energy: 0.119
local terms energy: -74.338868
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -12.184
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -15.749
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: 4
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -188.144678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.144678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.319667 (E_RNA)
where:
Base-Base interactions energy: -123.352
where: short stacking energy: -59.850
Base-Backbone interact. energy: -0.648
local terms energy: -64.319973
where:
bonds (distance) C4'-P energy: -12.819
bonds (distance) P-C4' energy: -13.400
flat angles C4'-P-C4' energy: -14.776
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -9.372
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: 1
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -182.706422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.706422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.794557 (E_RNA)
where:
Base-Base interactions energy: -113.825
where: short stacking energy: -52.466
Base-Backbone interact. energy: -0.087
local terms energy: -68.882938
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -15.410
flat angles C4'-P-C4' energy: -13.526
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -12.354
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: 7, replica: 3
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -174.880416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.880416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.011348 (E_RNA)
where:
Base-Base interactions energy: -114.914
where: short stacking energy: -50.234
Base-Backbone interact. energy: -0.123
local terms energy: -59.974400
where:
bonds (distance) C4'-P energy: -15.571
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -7.750
flat angles P-C4'-P energy: -9.176
tors. eta vs tors. theta energy: -11.024
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: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -158.666802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.035821 (E_RNA)
where:
Base-Base interactions energy: -101.365
where: short stacking energy: -43.321
Base-Backbone interact. energy: -0.673
local terms energy: -56.997808
where:
bonds (distance) C4'-P energy: -14.557
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -16.268
flat angles P-C4'-P energy: -5.598
tors. eta vs tors. theta energy: -5.537
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: 1, replica: 7
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -253.588863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.588863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.593667 (E_RNA)
where:
Base-Base interactions energy: -162.528
where: short stacking energy: -74.975
Base-Backbone interact. energy: -0.002
local terms energy: -91.063647
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -14.968
tors. eta vs tors. theta energy: -24.997
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -234.704058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.704058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.704058 (E_RNA)
where:
Base-Base interactions energy: -156.082
where: short stacking energy: -74.498
Base-Backbone interact. energy: -0.325
local terms energy: -78.296440
where:
bonds (distance) C4'-P energy: -12.673
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -19.696
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -17.147
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: 3, replica: 2
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -209.235692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.235692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.296831 (E_RNA)
where:
Base-Base interactions energy: -139.444
where: short stacking energy: -62.231
Base-Backbone interact. energy: -0.288
local terms energy: -69.564455
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -13.676
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -15.486
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: 8
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -222.162290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.162290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.479424 (E_RNA)
where:
Base-Base interactions energy: -146.120
where: short stacking energy: -70.892
Base-Backbone interact. energy: -0.321
local terms energy: -76.038198
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -15.431
flat angles C4'-P-C4' energy: -17.829
flat angles P-C4'-P energy: -9.755
tors. eta vs tors. theta energy: -18.250
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -205.108168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.108168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.108168 (E_RNA)
where:
Base-Base interactions energy: -135.011
where: short stacking energy: -63.519
Base-Backbone interact. energy: -0.038
local terms energy: -70.059745
where:
bonds (distance) C4'-P energy: -17.161
bonds (distance) P-C4' energy: -12.646
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -9.760
tors. eta vs tors. theta energy: -15.847
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: 6, replica: 1
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -208.509725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.509725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.518903 (E_RNA)
where:
Base-Base interactions energy: -135.946
where: short stacking energy: -63.415
Base-Backbone interact. energy: -0.237
local terms energy: -72.336229
where:
bonds (distance) C4'-P energy: -13.860
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -15.923
flat angles P-C4'-P energy: -8.317
tors. eta vs tors. theta energy: -15.625
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -195.221932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.221932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.221932 (E_RNA)
where:
Base-Base interactions energy: -138.359
where: short stacking energy: -63.145
Base-Backbone interact. energy: -0.042
local terms energy: -56.821669
where:
bonds (distance) C4'-P energy: -10.968
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -6.875
flat angles P-C4'-P energy: -6.736
tors. eta vs tors. theta energy: -13.072
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: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -144.831582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.831582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.235933 (E_RNA)
where:
Base-Base interactions energy: -92.910
where: short stacking energy: -37.301
Base-Backbone interact. energy: -0.689
local terms energy: -51.637347
where:
bonds (distance) C4'-P energy: -13.778
bonds (distance) P-C4' energy: -14.741
flat angles C4'-P-C4' energy: -10.114
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -1.697
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -250.716034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.716034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.716333 (E_RNA)
where:
Base-Base interactions energy: -156.048
where: short stacking energy: -75.764
Base-Backbone interact. energy: -0.038
local terms energy: -94.630359
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -23.323
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: 5
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -238.629233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.629233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.708510 (E_RNA)
where:
Base-Base interactions energy: -152.799
where: short stacking energy: -74.971
Base-Backbone interact. energy: -0.002
local terms energy: -85.907553
where:
bonds (distance) C4'-P energy: -15.649
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -18.156
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -19.923
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: 2
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -213.092307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.092307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.149353 (E_RNA)
where:
Base-Base interactions energy: -139.599
where: short stacking energy: -64.579
Base-Backbone interact. energy: -0.410
local terms energy: -73.140120
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: -14.982
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -209.364967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.364967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.383302 (E_RNA)
where:
Base-Base interactions energy: -135.394
where: short stacking energy: -64.792
Base-Backbone interact. energy: -0.007
local terms energy: -73.982535
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -16.146
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -15.486
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -210.894752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.894752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.093367 (E_RNA)
where:
Base-Base interactions energy: -141.868
where: short stacking energy: -68.067
Base-Backbone interact. energy: -0.651
local terms energy: -68.574008
where:
bonds (distance) C4'-P energy: -8.351
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -11.085
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -20.786
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: 3
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -205.663596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.663596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.688148 (E_RNA)
where:
Base-Base interactions energy: -131.191
where: short stacking energy: -58.820
Base-Backbone interact. energy: -0.181
local terms energy: -74.315575
where:
bonds (distance) C4'-P energy: -12.110
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -13.568
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -17.032
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: 7, replica: 1
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -184.747987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.747987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.747987 (E_RNA)
where:
Base-Base interactions energy: -122.805
where: short stacking energy: -53.166
Base-Backbone interact. energy: -0.327
local terms energy: -61.615506
where:
bonds (distance) C4'-P energy: -10.096
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -12.625
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: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -149.091907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.091907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.091907 (E_RNA)
where:
Base-Base interactions energy: -104.241
where: short stacking energy: -44.527
Base-Backbone interact. energy: -1.206
local terms energy: -43.645503
where:
bonds (distance) C4'-P energy: -7.667
bonds (distance) P-C4' energy: -9.810
flat angles C4'-P-C4' energy: -11.023
flat angles P-C4'-P energy: -5.044
tors. eta vs tors. theta energy: -10.101
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: 1, replica: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -246.468809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.468809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.555805 (E_RNA)
where:
Base-Base interactions energy: -164.345
where: short stacking energy: -75.343
Base-Backbone interact. energy: -0.083
local terms energy: -82.127831
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -19.902
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: 5
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -243.062957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.062957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.062957 (E_RNA)
where:
Base-Base interactions energy: -154.512
where: short stacking energy: -76.348
Base-Backbone interact. energy: -0.098
local terms energy: -88.453067
where:
bonds (distance) C4'-P energy: -17.524
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -19.914
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -21.154
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: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -202.938302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.938302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.938302 (E_RNA)
where:
Base-Base interactions energy: -129.318
where: short stacking energy: -59.902
Base-Backbone interact. energy: -0.227
local terms energy: -73.393499
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -9.969
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -12.769
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: 4
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -215.519574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.519574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.588564 (E_RNA)
where:
Base-Base interactions energy: -134.427
where: short stacking energy: -59.005
Base-Backbone interact. energy: -0.022
local terms energy: -81.139852
where:
bonds (distance) C4'-P energy: -14.218
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -20.499
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -18.304
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: 5, replica: 8
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -201.200024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.200024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.403838 (E_RNA)
where:
Base-Base interactions energy: -128.775
where: short stacking energy: -58.678
Base-Backbone interact. energy: -0.158
local terms energy: -72.470739
where:
bonds (distance) C4'-P energy: -11.580
bonds (distance) P-C4' energy: -20.725
flat angles C4'-P-C4' energy: -17.154
flat angles P-C4'-P energy: -6.373
tors. eta vs tors. theta energy: -16.639
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -205.788562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.788562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.010520 (E_RNA)
where:
Base-Base interactions energy: -131.190
where: short stacking energy: -56.303
Base-Backbone interact. energy: -0.495
local terms energy: -74.325119
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -16.974
flat angles P-C4'-P energy: -9.812
tors. eta vs tors. theta energy: -16.110
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: 6
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -152.722334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.818199 (E_RNA)
where:
Base-Base interactions energy: -93.398
where: short stacking energy: -42.152
Base-Backbone interact. energy: -0.764
local terms energy: -58.656299
where:
bonds (distance) C4'-P energy: -13.886
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -14.848
flat angles P-C4'-P energy: -7.859
tors. eta vs tors. theta energy: -4.714
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: 1
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -162.550237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.863658 (E_RNA)
where:
Base-Base interactions energy: -93.848
where: short stacking energy: -44.493
Base-Backbone interact. energy: -0.676
local terms energy: -68.339822
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -12.125
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -5.317
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -254.317042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.317042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.340954 (E_RNA)
where:
Base-Base interactions energy: -163.020
where: short stacking energy: -83.484
Base-Backbone interact. energy: -0.368
local terms energy: -90.952633
where:
bonds (distance) C4'-P energy: -12.446
bonds (distance) P-C4' energy: -19.924
flat angles C4'-P-C4' energy: -19.880
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -23.803
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: 5
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -242.257978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.257978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.346946 (E_RNA)
where:
Base-Base interactions energy: -162.855
where: short stacking energy: -85.435
Base-Backbone interact. energy: -0.137
local terms energy: -79.354957
where:
bonds (distance) C4'-P energy: -13.857
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -18.859
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -21.336
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: 2
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -215.166594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.240346 (E_RNA)
where:
Base-Base interactions energy: -134.919
where: short stacking energy: -66.346
Base-Backbone interact. energy: -0.045
local terms energy: -80.276209
where:
bonds (distance) C4'-P energy: -17.971
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -17.252
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -14.380
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -218.772173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.772173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.845375 (E_RNA)
where:
Base-Base interactions energy: -146.141
where: short stacking energy: -66.541
Base-Backbone interact. energy: -0.316
local terms energy: -72.388675
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -16.200
flat angles C4'-P-C4' energy: -16.364
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -16.863
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -199.252148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.252148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.748638 (E_RNA)
where:
Base-Base interactions energy: -129.485
where: short stacking energy: -55.319
Base-Backbone interact. energy: 2.723
local terms energy: -72.986322
where:
bonds (distance) C4'-P energy: -18.619
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -13.154
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -14.147
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -208.440534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.440534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.440534 (E_RNA)
where:
Base-Base interactions energy: -139.359
where: short stacking energy: -63.968
Base-Backbone interact. energy: -0.930
local terms energy: -68.151262
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -10.651
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -19.091
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: 7, replica: 6
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -155.336111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.336111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.341879 (E_RNA)
where:
Base-Base interactions energy: -99.961
where: short stacking energy: -44.398
Base-Backbone interact. energy: 3.278
local terms energy: -58.658610
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -13.638
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -3.925
tors. eta vs tors. theta energy: -6.853
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: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -145.909863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.909863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.420412 (E_RNA)
where:
Base-Base interactions energy: -92.429
where: short stacking energy: -39.459
Base-Backbone interact. energy: -0.058
local terms energy: -53.933640
where:
bonds (distance) C4'-P energy: -17.090
bonds (distance) P-C4' energy: -13.225
flat angles C4'-P-C4' energy: -12.743
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -0.667
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: 1, replica: 5
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -245.175525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.175525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.240448 (E_RNA)
where:
Base-Base interactions energy: -165.342
where: short stacking energy: -70.683
Base-Backbone interact. energy: -0.211
local terms energy: -79.686862
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -14.311
flat angles C4'-P-C4' energy: -19.955
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -16.107
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -249.769554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.881331 (E_RNA)
where:
Base-Base interactions energy: -161.128
where: short stacking energy: -80.113
Base-Backbone interact. energy: -0.706
local terms energy: -88.047028
where:
bonds (distance) C4'-P energy: -16.770
bonds (distance) P-C4' energy: -17.473
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -24.713
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: 492
Temperature: 1.028571
Total energy: -214.151149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.151149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.686036 (E_RNA)
where:
Base-Base interactions energy: -139.957
where: short stacking energy: -65.870
Base-Backbone interact. energy: -0.149
local terms energy: -74.579746
where:
bonds (distance) C4'-P energy: -16.374
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -5.000
tors. eta vs tors. theta energy: -19.009
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -199.057089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.057089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.191647 (E_RNA)
where:
Base-Base interactions energy: -128.606
where: short stacking energy: -57.624
Base-Backbone interact. energy: 1.091
local terms energy: -71.677167
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -9.984
tors. eta vs tors. theta energy: -9.815
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -196.908545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.908545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.295591 (E_RNA)
where:
Base-Base interactions energy: -123.938
where: short stacking energy: -53.007
Base-Backbone interact. energy: -0.660
local terms energy: -72.697048
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -9.348
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -13.751
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: 6, replica: 4
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -204.918544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.918544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.213206 (E_RNA)
where:
Base-Base interactions energy: -134.283
where: short stacking energy: -63.283
Base-Backbone interact. energy: -0.010
local terms energy: -70.919464
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -13.985
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -3.647
tors. eta vs tors. theta energy: -16.645
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: 6
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -162.552925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.552925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.741860 (E_RNA)
where:
Base-Base interactions energy: -94.667
where: short stacking energy: -42.437
Base-Backbone interact. energy: -0.912
local terms energy: -67.162473
where:
bonds (distance) C4'-P energy: -11.879
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -17.976
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -4.745
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: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -182.376240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.376240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.441272 (E_RNA)
where:
Base-Base interactions energy: -130.292
where: short stacking energy: -62.003
Base-Backbone interact. energy: -0.007
local terms energy: -52.142933
where:
bonds (distance) C4'-P energy: -5.109
bonds (distance) P-C4' energy: -13.101
flat angles C4'-P-C4' energy: -11.315
flat angles P-C4'-P energy: -10.293
tors. eta vs tors. theta energy: -12.324
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: 5
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -250.794113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.794113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.892838 (E_RNA)
where:
Base-Base interactions energy: -166.936
where: short stacking energy: -73.626
Base-Backbone interact. energy: -0.551
local terms energy: -83.405416
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -19.271
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -245.265479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.265479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.348471 (E_RNA)
where:
Base-Base interactions energy: -160.946
where: short stacking energy: -77.363
Base-Backbone interact. energy: -0.160
local terms energy: -84.242380
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -15.655
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -218.274843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.274843 (E_RNA)
where:
Base-Base interactions energy: -145.054
where: short stacking energy: -67.015
Base-Backbone interact. energy: -0.684
local terms energy: -72.536569
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -14.924
flat angles C4'-P-C4' energy: -20.261
flat angles P-C4'-P energy: -8.590
tors. eta vs tors. theta energy: -16.485
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: 3
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -219.323066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.323066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.344123 (E_RNA)
where:
Base-Base interactions energy: -138.116
where: short stacking energy: -67.535
Base-Backbone interact. energy: -0.019
local terms energy: -81.208757
where:
bonds (distance) C4'-P energy: -14.792
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -20.738
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -16.837
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: 5, replica: 2
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -209.407595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.407595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.512133 (E_RNA)
where:
Base-Base interactions energy: -129.622
where: short stacking energy: -54.636
Base-Backbone interact. energy: -1.097
local terms energy: -78.792432
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -12.930
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -211.204348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.204348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.826709 (E_RNA)
where:
Base-Base interactions energy: -138.788
where: short stacking energy: -68.063
Base-Backbone interact. energy: -0.042
local terms energy: -72.996031
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -14.367
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -17.615
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -166.799957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.883559 (E_RNA)
where:
Base-Base interactions energy: -99.279
where: short stacking energy: -42.228
Base-Backbone interact. energy: -0.675
local terms energy: -66.929032
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -3.509
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: 8, replica: 1
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -189.622954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.622954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.244972 (E_RNA)
where:
Base-Base interactions energy: -129.940
where: short stacking energy: -65.581
Base-Backbone interact. energy: -0.473
local terms energy: -59.832285
where:
bonds (distance) C4'-P energy: -8.458
bonds (distance) P-C4' energy: -16.363
flat angles C4'-P-C4' energy: -13.281
flat angles P-C4'-P energy: -7.020
tors. eta vs tors. theta energy: -14.711
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: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -247.321110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.321110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.436323 (E_RNA)
where:
Base-Base interactions energy: -165.232
where: short stacking energy: -79.866
Base-Backbone interact. energy: -0.127
local terms energy: -82.077140
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -18.437
flat angles P-C4'-P energy: -8.052
tors. eta vs tors. theta energy: -19.749
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: 7
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -258.136659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.136659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.195101 (E_RNA)
where:
Base-Base interactions energy: -170.894
where: short stacking energy: -73.423
Base-Backbone interact. energy: -0.155
local terms energy: -87.146210
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -20.504
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -21.551
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: 3
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -202.460298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.460298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.626984 (E_RNA)
where:
Base-Base interactions energy: -125.809
where: short stacking energy: -55.855
Base-Backbone interact. energy: -1.160
local terms energy: -75.658375
where:
bonds (distance) C4'-P energy: -14.110
bonds (distance) P-C4' energy: -15.429
flat angles C4'-P-C4' energy: -16.530
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -15.923
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: 8
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -216.810353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.810353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.818725 (E_RNA)
where:
Base-Base interactions energy: -139.632
where: short stacking energy: -61.537
Base-Backbone interact. energy: -0.487
local terms energy: -76.699672
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -18.997
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -15.014
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -202.715569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.715569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.737296 (E_RNA)
where:
Base-Base interactions energy: -130.594
where: short stacking energy: -58.747
Base-Backbone interact. energy: 0.113
local terms energy: -72.256169
where:
bonds (distance) C4'-P energy: -13.311
bonds (distance) P-C4' energy: -15.294
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -190.862111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.862111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.897529 (E_RNA)
where:
Base-Base interactions energy: -122.382
where: short stacking energy: -50.768
Base-Backbone interact. energy: -0.349
local terms energy: -68.166633
where:
bonds (distance) C4'-P energy: -12.957
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -15.357
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -10.684
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: 7, replica: 1
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -188.642260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.642260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.744984 (E_RNA)
where:
Base-Base interactions energy: -119.889
where: short stacking energy: -55.392
Base-Backbone interact. energy: -0.055
local terms energy: -68.800523
where:
bonds (distance) C4'-P energy: -11.530
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -15.918
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: 6
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -161.250959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.250959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.399427 (E_RNA)
where:
Base-Base interactions energy: -108.916
where: short stacking energy: -47.264
Base-Backbone interact. energy: -0.346
local terms energy: -52.136955
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -14.100
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -5.892
tors. eta vs tors. theta energy: -2.124
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -258.292239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.292239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.349342 (E_RNA)
where:
Base-Base interactions energy: -183.230
where: short stacking energy: -81.519
Base-Backbone interact. energy: -0.123
local terms energy: -74.996802
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -12.409
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -19.562
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: 7
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -249.074334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.173127 (E_RNA)
where:
Base-Base interactions energy: -161.153
where: short stacking energy: -69.829
Base-Backbone interact. energy: -0.253
local terms energy: -87.766877
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -19.019
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -19.636
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: 3
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -214.078112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.078112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.165066 (E_RNA)
where:
Base-Base interactions energy: -129.404
where: short stacking energy: -58.736
Base-Backbone interact. energy: 0.146
local terms energy: -84.907280
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -16.077
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -219.018575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.018575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.150144 (E_RNA)
where:
Base-Base interactions energy: -148.789
where: short stacking energy: -67.740
Base-Backbone interact. energy: -0.240
local terms energy: -70.121154
where:
bonds (distance) C4'-P energy: -13.748
bonds (distance) P-C4' energy: -14.751
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -5.854
tors. eta vs tors. theta energy: -16.143
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: 4
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -197.243323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.243323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.339826 (E_RNA)
where:
Base-Base interactions energy: -119.446
where: short stacking energy: -53.123
Base-Backbone interact. energy: -0.204
local terms energy: -77.690453
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -15.266
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: -17.032
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: 6, replica: 1
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -188.884970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.406783 (E_RNA)
where:
Base-Base interactions energy: -122.274
where: short stacking energy: -63.151
Base-Backbone interact. energy: -0.538
local terms energy: -66.594459
where:
bonds (distance) C4'-P energy: -13.513
bonds (distance) P-C4' energy: -10.166
flat angles C4'-P-C4' energy: -15.290
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -18.021
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: 495
Temperature: 1.285714
Total energy: -186.100461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.100461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.655360 (E_RNA)
where:
Base-Base interactions energy: -120.085
where: short stacking energy: -62.194
Base-Backbone interact. energy: -0.675
local terms energy: -65.895557
where:
bonds (distance) C4'-P energy: -15.620
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -4.507
tors. eta vs tors. theta energy: -12.581
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: 8, replica: 6
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -155.974776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.974776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.243243 (E_RNA)
where:
Base-Base interactions energy: -94.587
where: short stacking energy: -34.418
Base-Backbone interact. energy: 1.102
local terms energy: -62.758062
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -4.280
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -258.999230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.999230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.080366 (E_RNA)
where:
Base-Base interactions energy: -170.076
where: short stacking energy: -87.364
Base-Backbone interact. energy: -0.027
local terms energy: -88.977030
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -19.197
flat angles P-C4'-P energy: -14.234
tors. eta vs tors. theta energy: -25.282
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: 5
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -269.578211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.578211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.588015 (E_RNA)
where:
Base-Base interactions energy: -181.819
where: short stacking energy: -83.460
Base-Backbone interact. energy: 1.144
local terms energy: -88.913094
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -15.773
flat angles C4'-P-C4' energy: -21.445
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -20.462
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: 8
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -221.869695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.869695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.939611 (E_RNA)
where:
Base-Base interactions energy: -146.674
where: short stacking energy: -60.859
Base-Backbone interact. energy: -0.032
local terms energy: -75.232976
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -14.994
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -203.764738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.764738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.928764 (E_RNA)
where:
Base-Base interactions energy: -133.718
where: short stacking energy: -59.683
Base-Backbone interact. energy: -0.301
local terms energy: -69.909544
where:
bonds (distance) C4'-P energy: -11.072
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -9.333
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -18.102
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -199.451619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.451619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.719738 (E_RNA)
where:
Base-Base interactions energy: -123.811
where: short stacking energy: -62.334
Base-Backbone interact. energy: -1.563
local terms energy: -74.345474
where:
bonds (distance) C4'-P energy: -15.637
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -16.573
flat angles P-C4'-P energy: -7.312
tors. eta vs tors. theta energy: -16.657
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: 4
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -209.944981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.376642 (E_RNA)
where:
Base-Base interactions energy: -133.092
where: short stacking energy: -62.933
Base-Backbone interact. energy: 1.913
local terms energy: -79.196797
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -15.502
flat angles C4'-P-C4' energy: -18.709
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -14.633
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -184.352736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.352736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.377896 (E_RNA)
where:
Base-Base interactions energy: -118.754
where: short stacking energy: -54.113
Base-Backbone interact. energy: -0.289
local terms energy: -65.335363
where:
bonds (distance) C4'-P energy: -12.507
bonds (distance) P-C4' energy: -9.639
flat angles C4'-P-C4' energy: -14.286
flat angles P-C4'-P energy: -11.580
tors. eta vs tors. theta energy: -17.323
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: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -166.842729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.842729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.842729 (E_RNA)
where:
Base-Base interactions energy: -107.804
where: short stacking energy: -44.370
Base-Backbone interact. energy: -0.013
local terms energy: -59.025693
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -11.790
flat angles C4'-P-C4' energy: -10.148
flat angles P-C4'-P energy: -9.451
tors. eta vs tors. theta energy: -11.283
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: 1, replica: 7
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -259.428540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.428540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.429166 (E_RNA)
where:
Base-Base interactions energy: -174.501
where: short stacking energy: -82.581
Base-Backbone interact. energy: -0.632
local terms energy: -84.296689
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -13.035
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -25.933
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -258.211592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.211592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.211592 (E_RNA)
where:
Base-Base interactions energy: -180.433
where: short stacking energy: -77.487
Base-Backbone interact. energy: 1.713
local terms energy: -79.491286
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: -19.183
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: 3, replica: 8
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -216.574692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.574692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.632888 (E_RNA)
where:
Base-Base interactions energy: -137.970
where: short stacking energy: -67.477
Base-Backbone interact. energy: -0.771
local terms energy: -77.891664
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -15.428
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -207.990236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.990236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.058192 (E_RNA)
where:
Base-Base interactions energy: -136.046
where: short stacking energy: -58.961
Base-Backbone interact. energy: -0.057
local terms energy: -71.955718
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -14.068
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -13.914
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -212.956188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.956188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.106767 (E_RNA)
where:
Base-Base interactions energy: -134.813
where: short stacking energy: -62.703
Base-Backbone interact. energy: -0.236
local terms energy: -78.058361
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -15.996
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: 6, replica: 4
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -209.883035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.883035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.981303 (E_RNA)
where:
Base-Base interactions energy: -140.418
where: short stacking energy: -66.062
Base-Backbone interact. energy: -0.023
local terms energy: -69.540152
where:
bonds (distance) C4'-P energy: -12.565
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -13.712
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -16.872
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -182.350107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.350107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.584232 (E_RNA)
where:
Base-Base interactions energy: -109.403
where: short stacking energy: -46.865
Base-Backbone interact. energy: -0.182
local terms energy: -72.999340
where:
bonds (distance) C4'-P energy: -14.209
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -14.587
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -14.153
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: 6
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -166.952016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.059372 (E_RNA)
where:
Base-Base interactions energy: -103.366
where: short stacking energy: -43.819
Base-Backbone interact. energy: -0.034
local terms energy: -63.658619
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -10.372
flat angles P-C4'-P energy: -9.466
tors. eta vs tors. theta energy: -11.200
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: 1, replica: 5
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -240.248784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.248784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.281578 (E_RNA)
where:
Base-Base interactions energy: -160.426
where: short stacking energy: -68.193
Base-Backbone interact. energy: -0.846
local terms energy: -79.009393
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -14.695
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -15.242
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -253.147116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.147116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.178579 (E_RNA)
where:
Base-Base interactions energy: -162.649
where: short stacking energy: -78.330
Base-Backbone interact. energy: -0.005
local terms energy: -90.524672
where:
bonds (distance) C4'-P energy: -19.835
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -21.256
flat angles P-C4'-P energy: -8.855
tors. eta vs tors. theta energy: -24.342
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -225.868469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.922192 (E_RNA)
where:
Base-Base interactions energy: -148.722
where: short stacking energy: -68.383
Base-Backbone interact. energy: -0.024
local terms energy: -77.176575
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -18.690
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -7.641
tors. eta vs tors. theta energy: -16.604
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -208.414950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.414950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.457430 (E_RNA)
where:
Base-Base interactions energy: -134.422
where: short stacking energy: -60.572
Base-Backbone interact. energy: -0.270
local terms energy: -73.766147
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -16.342
flat angles P-C4'-P energy: -8.475
tors. eta vs tors. theta energy: -16.235
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: 5, replica: 1
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -212.979516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.979516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.140021 (E_RNA)
where:
Base-Base interactions energy: -133.752
where: short stacking energy: -65.760
Base-Backbone interact. energy: -0.011
local terms energy: -79.376708
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -20.624
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -195.015780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.015780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.250975 (E_RNA)
where:
Base-Base interactions energy: -114.411
where: short stacking energy: -61.835
Base-Backbone interact. energy: -0.059
local terms energy: -80.781023
where:
bonds (distance) C4'-P energy: -14.234
bonds (distance) P-C4' energy: -17.773
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -17.358
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -198.327410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.327410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.367489 (E_RNA)
where:
Base-Base interactions energy: -123.041
where: short stacking energy: -58.258
Base-Backbone interact. energy: -0.754
local terms energy: -74.572911
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -17.996
flat angles C4'-P-C4' energy: -20.298
flat angles P-C4'-P energy: -6.606
tors. eta vs tors. theta energy: -13.679
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -159.022055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.022055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.073001 (E_RNA)
where:
Base-Base interactions energy: -102.903
where: short stacking energy: -39.827
Base-Backbone interact. energy: -0.168
local terms energy: -56.002378
where:
bonds (distance) C4'-P energy: -12.499
bonds (distance) P-C4' energy: -11.840
flat angles C4'-P-C4' energy: -12.712
flat angles P-C4'-P energy: -10.883
tors. eta vs tors. theta energy: -8.068
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: 1, replica: 5
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -236.420640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.420640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.530611 (E_RNA)
where:
Base-Base interactions energy: -155.912
where: short stacking energy: -67.939
Base-Backbone interact. energy: -0.351
local terms energy: -80.267064
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -16.214
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -15.163
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: 3
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -222.390164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.390164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.409194 (E_RNA)
where:
Base-Base interactions energy: -147.097
where: short stacking energy: -69.742
Base-Backbone interact. energy: -0.275
local terms energy: -75.037329
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -13.965
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -10.690
tors. eta vs tors. theta energy: -16.146
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -237.037426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.037426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.058772 (E_RNA)
where:
Base-Base interactions energy: -161.950
where: short stacking energy: -76.303
Base-Backbone interact. energy: -0.014
local terms energy: -75.094155
where:
bonds (distance) C4'-P energy: -13.033
bonds (distance) P-C4' energy: -14.104
flat angles C4'-P-C4' energy: -14.401
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -24.712
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: 4, replica: 1
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -207.888431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.888431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.888431 (E_RNA)
where:
Base-Base interactions energy: -135.540
where: short stacking energy: -61.474
Base-Backbone interact. energy: -0.123
local terms energy: -72.226056
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -14.935
flat angles P-C4'-P energy: -7.451
tors. eta vs tors. theta energy: -15.249
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: 5, replica: 8
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -204.078410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.100753 (E_RNA)
where:
Base-Base interactions energy: -134.050
where: short stacking energy: -54.383
Base-Backbone interact. energy: -0.903
local terms energy: -69.147559
where:
bonds (distance) C4'-P energy: -16.018
bonds (distance) P-C4' energy: -17.777
flat angles C4'-P-C4' energy: -12.937
flat angles P-C4'-P energy: -8.570
tors. eta vs tors. theta energy: -13.845
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -187.583394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.583394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.646477 (E_RNA)
where:
Base-Base interactions energy: -122.258
where: short stacking energy: -45.956
Base-Backbone interact. energy: -0.447
local terms energy: -64.941320
where:
bonds (distance) C4'-P energy: -11.924
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -15.923
flat angles P-C4'-P energy: -11.227
tors. eta vs tors. theta energy: -7.006
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: 4
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -203.387864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.387864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.422668 (E_RNA)
where:
Base-Base interactions energy: -128.961
where: short stacking energy: -55.730
Base-Backbone interact. energy: -0.140
local terms energy: -74.321217
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -13.985
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -15.854
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: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -171.416008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.622951 (E_RNA)
where:
Base-Base interactions energy: -104.748
where: short stacking energy: -49.048
Base-Backbone interact. energy: -0.519
local terms energy: -66.355586
where:
bonds (distance) C4'-P energy: -10.704
bonds (distance) P-C4' energy: -14.191
flat angles C4'-P-C4' energy: -16.600
flat angles P-C4'-P energy: -12.251
tors. eta vs tors. theta energy: -12.610
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: 1, replica: 5
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -248.382420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.382420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.486435 (E_RNA)
where:
Base-Base interactions energy: -170.231
where: short stacking energy: -73.384
Base-Backbone interact. energy: -0.341
local terms energy: -77.915035
where:
bonds (distance) C4'-P energy: -16.854
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -14.632
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -14.720
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -219.996112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.996112 (E_RNA)
where:
Base-Base interactions energy: -137.237
where: short stacking energy: -51.082
Base-Backbone interact. energy: -0.183
local terms energy: -82.575285
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -17.908
flat angles C4'-P-C4' energy: -16.173
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -14.130
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: 3, replica: 1
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -246.125804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.125804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.125804 (E_RNA)
where:
Base-Base interactions energy: -159.777
where: short stacking energy: -73.389
Base-Backbone interact. energy: -0.137
local terms energy: -86.211839
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -20.218
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: 7
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -233.152208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.170513 (E_RNA)
where:
Base-Base interactions energy: -147.936
where: short stacking energy: -68.894
Base-Backbone interact. energy: -0.077
local terms energy: -85.157751
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -19.580
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -22.941
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -205.228813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.228813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.362533 (E_RNA)
where:
Base-Base interactions energy: -132.017
where: short stacking energy: -54.837
Base-Backbone interact. energy: -0.668
local terms energy: -72.677476
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -5.983
tors. eta vs tors. theta energy: -12.074
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -202.062268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.062268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.335645 (E_RNA)
where:
Base-Base interactions energy: -128.164
where: short stacking energy: -60.556
Base-Backbone interact. energy: -0.174
local terms energy: -73.997406
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -9.827
tors. eta vs tors. theta energy: -15.243
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: 6
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -167.100451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.324388 (E_RNA)
where:
Base-Base interactions energy: -115.740
where: short stacking energy: -47.019
Base-Backbone interact. energy: 0.087
local terms energy: -51.670579
where:
bonds (distance) C4'-P energy: -11.306
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -2.430
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: 4
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -195.072153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.072153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.163466 (E_RNA)
where:
Base-Base interactions energy: -138.087
where: short stacking energy: -61.809
Base-Backbone interact. energy: -0.040
local terms energy: -57.036046
where:
bonds (distance) C4'-P energy: -7.743
bonds (distance) P-C4' energy: -10.510
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -8.788
tors. eta vs tors. theta energy: -13.980
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: 5
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -234.551460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.551460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.586168 (E_RNA)
where:
Base-Base interactions energy: -151.499
where: short stacking energy: -60.316
Base-Backbone interact. energy: -0.383
local terms energy: -82.705127
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -18.678
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: -17.924
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -229.882496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.882496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.928347 (E_RNA)
where:
Base-Base interactions energy: -150.654
where: short stacking energy: -72.841
Base-Backbone interact. energy: -0.846
local terms energy: -78.428596
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -18.640
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -214.812095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.896074 (E_RNA)
where:
Base-Base interactions energy: -141.710
where: short stacking energy: -61.134
Base-Backbone interact. energy: -0.011
local terms energy: -73.175034
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -13.104
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -12.267
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -242.507912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.507912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.544092 (E_RNA)
where:
Base-Base interactions energy: -157.233
where: short stacking energy: -69.759
Base-Backbone interact. energy: -0.109
local terms energy: -85.201807
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -15.917
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -22.343
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: 5, replica: 8
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -219.494261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.494261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.543995 (E_RNA)
where:
Base-Base interactions energy: -145.480
where: short stacking energy: -58.128
Base-Backbone interact. energy: -1.058
local terms energy: -73.005688
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -9.021
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -170.001783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.001783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.136227 (E_RNA)
where:
Base-Base interactions energy: -110.306
where: short stacking energy: -48.523
Base-Backbone interact. energy: -0.773
local terms energy: -59.057139
where:
bonds (distance) C4'-P energy: -12.598
bonds (distance) P-C4' energy: -18.141
flat angles C4'-P-C4' energy: -11.413
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -5.434
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: 2
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -181.394868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.394868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.730841 (E_RNA)
where:
Base-Base interactions energy: -109.266
where: short stacking energy: -51.115
Base-Backbone interact. energy: -0.057
local terms energy: -72.407955
where:
bonds (distance) C4'-P energy: -15.132
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -13.240
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: 4
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -187.380478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.380478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.440892 (E_RNA)
where:
Base-Base interactions energy: -122.308
where: short stacking energy: -52.718
Base-Backbone interact. energy: -0.292
local terms energy: -64.841258
where:
bonds (distance) C4'-P energy: -6.325
bonds (distance) P-C4' energy: -14.591
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -9.890
tors. eta vs tors. theta energy: -14.648
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)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1839856
moves confirmed later: 2133633
all moves confirmed: 3973489
percent of confirmed moves: 4.966861
current total energy: -228.755486
recalc. total energy: -228.755486
replica 5 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1675628
moves confirmed later: 1899819
all moves confirmed: 3575447
percent of confirmed moves: 4.469309
current total energy: -201.911040
recalc. total energy: -201.911040
replica 7 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1777199
moves confirmed later: 2020710
all moves confirmed: 3797909
percent of confirmed moves: 4.747386
current total energy: -208.916114
recalc. total energy: -208.916114
replica 3 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1750373
moves confirmed later: 1993384
all moves confirmed: 3743757
percent of confirmed moves: 4.679696
current total energy: -200.469231
recalc. total energy: -200.469231
replica 8 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1778784
moves confirmed later: 2044531
all moves confirmed: 3823315
percent of confirmed moves: 4.779144
current total energy: -183.281221
recalc. total energy: -183.281221
replica 6 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1804840
moves confirmed later: 2081558
all moves confirmed: 3886398
percent of confirmed moves: 4.857997
current total energy: -148.462330
recalc. total energy: -148.462330
replica 2 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1671353
moves confirmed later: 1886366
all moves confirmed: 3557719
percent of confirmed moves: 4.447149
current total energy: -158.530297
recalc. total energy: -158.530297
replica 4 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1819448
moves confirmed later: 2098824
all moves confirmed: 3918272
percent of confirmed moves: 4.897840
current total energy: -145.895847
recalc. total energy: -145.895847
out arg RESULTS//1/mlinc-589c71b8_01
Time of doing 800000 iterations: 424.552 seconds