SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alt_struct-ca8f6740/inputs/seq.fa: 1
curr_seq: _GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGUUUUCGCCUUCGGGCGAAUUUUUUCGCU
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 32 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: 165
n_atoms_counter: 165
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....))))....((((((....))))))_
chain: 1: _((((..((((((....))))))......))))_
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 9
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 10
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 3, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 2, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 1, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 0, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 31
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 0.950000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 1.000000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 1.050000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 1.100000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 1.150000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 1.200000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 1
Temperature: 1.250000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: -119.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.513859 (E_RNA)
where:
Base-Base interactions energy: -0.715
where: short stacking energy: -0.715
Base-Backbone interact. energy: -0.000
local terms energy: -118.798538
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 2
Temperature: 0.900000
Total energy: -187.944661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.944661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.944661 (E_RNA)
where:
Base-Base interactions energy: -80.577
where: short stacking energy: -77.872
Base-Backbone interact. energy: 0.444
local terms energy: -107.812338
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -22.959
Dist. restrs. and SS energy: 0.000 (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: 2
Temperature: 0.950000
Total energy: -272.157189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.157189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.557189 (E_RNA)
where:
Base-Base interactions energy: -137.477
where: short stacking energy: -78.383
Base-Backbone interact. energy: -0.328
local terms energy: -103.752318
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -22.857
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -20.621
Dist. restrs. and SS energy: -30.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -170.673482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.673482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.673482 (E_RNA)
where:
Base-Base interactions energy: -74.983
where: short stacking energy: -74.983
Base-Backbone interact. energy: -0.315
local terms energy: -95.375776
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -24.949
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -12.794
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: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -187.952030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.952030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.352030 (E_RNA)
where:
Base-Base interactions energy: -92.431
where: short stacking energy: -67.945
Base-Backbone interact. energy: -0.080
local terms energy: -91.840670
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -22.068
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -15.587
Dist. restrs. and SS energy: -3.600 (S_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: 1.100000
Total energy: -149.701647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.701647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.301647 (E_RNA)
where:
Base-Base interactions energy: -61.388
where: short stacking energy: -42.443
Base-Backbone interact. energy: -0.404
local terms energy: -73.509953
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -21.126
flat angles P-C4'-P energy: -14.356
tors. eta vs tors. theta energy: -0.520
Dist. restrs. and SS energy: -14.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -152.343146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.343146 (E_RNA)
where:
Base-Base interactions energy: -71.038
where: short stacking energy: -52.393
Base-Backbone interact. energy: -0.178
local terms energy: -81.126904
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -21.042
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -14.999
Dist. restrs. and SS energy: 0.000 (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: 2
Temperature: 1.200000
Total energy: -232.967242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.367242 (E_RNA)
where:
Base-Base interactions energy: -135.453
where: short stacking energy: -45.505
Base-Backbone interact. energy: -0.572
local terms energy: -57.341507
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -7.738
flat angles P-C4'-P energy: -8.429
tors. eta vs tors. theta energy: -0.805
Dist. restrs. and SS energy: -39.600 (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: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -136.514903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.514903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.314903 (E_RNA)
where:
Base-Base interactions energy: -57.645
where: short stacking energy: -39.270
Base-Backbone interact. energy: 0.348
local terms energy: -72.017619
where:
bonds (distance) C4'-P energy: -13.703
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -17.423
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -11.183
Dist. restrs. and SS energy: -7.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -184.123679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.123679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.523679 (E_RNA)
where:
Base-Base interactions energy: -100.881
where: short stacking energy: -47.711
Base-Backbone interact. energy: -0.199
local terms energy: -52.442840
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -22.276
flat angles P-C4'-P energy: 2.969
tors. eta vs tors. theta energy: 3.513
Dist. restrs. and SS energy: -30.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -282.781456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.381456 (E_RNA)
where:
Base-Base interactions energy: -152.430
where: short stacking energy: -53.324
Base-Backbone interact. energy: -0.181
local terms energy: -70.769591
where:
bonds (distance) C4'-P energy: -15.976
bonds (distance) P-C4' energy: -14.427
flat angles C4'-P-C4' energy: -23.784
flat angles P-C4'-P energy: -8.667
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: -59.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -206.672908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.672908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.272908 (E_RNA)
where:
Base-Base interactions energy: -88.025
where: short stacking energy: -82.477
Base-Backbone interact. energy: 0.367
local terms energy: -113.615308
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -19.799
Dist. restrs. and SS energy: -5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -329.883900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.883900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.683900 (E_RNA)
where:
Base-Base interactions energy: -175.410
where: short stacking energy: -64.671
Base-Backbone interact. energy: -0.300
local terms energy: -92.974702
where:
bonds (distance) C4'-P energy: -21.774
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -18.596
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -17.781
Dist. restrs. and SS energy: -61.200 (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: 3
Temperature: 1.000000
Total energy: -226.645575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.645575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.445575 (E_RNA)
where:
Base-Base interactions energy: -120.816
where: short stacking energy: -53.209
Base-Backbone interact. energy: -0.090
local terms energy: -80.539089
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -20.995
flat angles P-C4'-P energy: -5.027
tors. eta vs tors. theta energy: -11.053
Dist. restrs. and SS energy: -25.200 (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: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -263.747288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.747288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.947288 (E_RNA)
where:
Base-Base interactions energy: -141.286
where: short stacking energy: -58.171
Base-Backbone interact. energy: -0.697
local terms energy: -83.964735
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -9.130
Dist. restrs. and SS energy: -37.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -194.255190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.255190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.055190 (E_RNA)
where:
Base-Base interactions energy: -97.712
where: short stacking energy: -35.457
Base-Backbone interact. energy: -0.185
local terms energy: -80.158855
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -17.587
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: -16.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -349.174906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.174906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.174906 (E_RNA)
where:
Base-Base interactions energy: -197.507
where: short stacking energy: -88.095
Base-Backbone interact. energy: -0.875
local terms energy: -87.792983
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -19.567
flat angles P-C4'-P energy: -15.844
tors. eta vs tors. theta energy: -16.203
Dist. restrs. and SS energy: -63.000 (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: 3
Temperature: 1.200000
Total energy: -263.415957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.415957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.015957 (E_RNA)
where:
Base-Base interactions energy: -131.373
where: short stacking energy: -58.093
Base-Backbone interact. energy: -1.080
local terms energy: -89.562758
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -23.250
flat angles C4'-P-C4' energy: -20.530
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -15.214
Dist. restrs. and SS energy: -41.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -307.054740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.054740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.054740 (E_RNA)
where:
Base-Base interactions energy: -176.808
where: short stacking energy: -70.520
Base-Backbone interact. energy: 1.554
local terms energy: -68.800646
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -8.283
Dist. restrs. and SS energy: -63.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -187.295098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.295098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.895098 (E_RNA)
where:
Base-Base interactions energy: -84.403
where: short stacking energy: -45.907
Base-Backbone interact. energy: -0.199
local terms energy: -79.292319
where:
bonds (distance) C4'-P energy: -17.591
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -18.466
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -12.695
Dist. restrs. and SS energy: -23.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -351.546394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.546394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.346394 (E_RNA)
where:
Base-Base interactions energy: -198.015
where: short stacking energy: -77.368
Base-Backbone interact. energy: 0.463
local terms energy: -83.793932
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -16.978
Dist. restrs. and SS energy: -70.200 (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: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -366.774176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.774176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.574176 (E_RNA)
where:
Base-Base interactions energy: -203.566
where: short stacking energy: -77.476
Base-Backbone interact. energy: -0.323
local terms energy: -92.685389
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -13.517
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -19.659
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -316.975359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.975359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.575359 (E_RNA)
where:
Base-Base interactions energy: -167.643
where: short stacking energy: -73.444
Base-Backbone interact. energy: 1.620
local terms energy: -91.552188
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -18.026
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -15.958
Dist. restrs. and SS energy: -59.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -275.743281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.743281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.543281 (E_RNA)
where:
Base-Base interactions energy: -145.559
where: short stacking energy: -69.510
Base-Backbone interact. energy: -0.311
local terms energy: -86.673597
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -18.177
flat angles P-C4'-P energy: -7.775
tors. eta vs tors. theta energy: -18.298
Dist. restrs. and SS energy: -43.200 (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: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -247.943270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.943270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.343270 (E_RNA)
where:
Base-Base interactions energy: -113.356
where: short stacking energy: -36.684
Base-Backbone interact. energy: 0.629
local terms energy: -77.615860
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -5.198
Dist. restrs. and SS energy: -57.600 (S_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: 1.100000
Total energy: -364.780519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.780519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.780519 (E_RNA)
where:
Base-Base interactions energy: -194.986
where: short stacking energy: -76.858
Base-Backbone interact. energy: -0.403
local terms energy: -97.391445
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -16.890
flat angles C4'-P-C4' energy: -23.182
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -21.066
Dist. restrs. and SS energy: -72.000 (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: 4
Temperature: 1.150000
Total energy: -199.354833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.354833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.154833 (E_RNA)
where:
Base-Base interactions energy: -101.482
where: short stacking energy: -52.019
Base-Backbone interact. energy: -0.189
local terms energy: -63.483767
where:
bonds (distance) C4'-P energy: -15.890
bonds (distance) P-C4' energy: -16.902
flat angles C4'-P-C4' energy: -14.664
flat angles P-C4'-P energy: -7.502
tors. eta vs tors. theta energy: -8.526
Dist. restrs. and SS energy: -34.200 (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: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -342.228470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.228470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.428470 (E_RNA)
where:
Base-Base interactions energy: -195.243
where: short stacking energy: -78.331
Base-Backbone interact. energy: -0.894
local terms energy: -81.291226
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -22.709
flat angles P-C4'-P energy: -9.564
tors. eta vs tors. theta energy: -11.172
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -281.692931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.892931 (E_RNA)
where:
Base-Base interactions energy: -143.565
where: short stacking energy: -61.085
Base-Backbone interact. energy: 4.288
local terms energy: -86.615777
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -21.661
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -10.185
Dist. restrs. and SS energy: -55.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -371.482666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.482666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.482666 (E_RNA)
where:
Base-Base interactions energy: -214.779
where: short stacking energy: -85.862
Base-Backbone interact. energy: -0.110
local terms energy: -84.593056
where:
bonds (distance) C4'-P energy: -15.600
bonds (distance) P-C4' energy: -21.939
flat angles C4'-P-C4' energy: -16.384
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -17.433
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -235.764411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.764411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.164411 (E_RNA)
where:
Base-Base interactions energy: -118.732
where: short stacking energy: -52.849
Base-Backbone interact. energy: -0.266
local terms energy: -77.166449
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -15.673
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -7.109
Dist. restrs. and SS energy: -39.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -365.356489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.356489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.156489 (E_RNA)
where:
Base-Base interactions energy: -209.099
where: short stacking energy: -72.453
Base-Backbone interact. energy: -0.772
local terms energy: -85.285178
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -20.044
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -17.019
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -351.722674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.722674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.322674 (E_RNA)
where:
Base-Base interactions energy: -191.136
where: short stacking energy: -72.049
Base-Backbone interact. energy: -0.365
local terms energy: -91.821606
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -22.234
flat angles C4'-P-C4' energy: -14.196
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -15.944
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -293.015842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.815842 (E_RNA)
where:
Base-Base interactions energy: -158.915
where: short stacking energy: -70.107
Base-Backbone interact. energy: -0.234
local terms energy: -90.667057
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -13.412
Dist. restrs. and SS energy: -43.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -387.631339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.031339 (E_RNA)
where:
Base-Base interactions energy: -217.696
where: short stacking energy: -91.689
Base-Backbone interact. energy: -0.139
local terms energy: -94.196279
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -24.798
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -344.298183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.298183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.298183 (E_RNA)
where:
Base-Base interactions energy: -185.441
where: short stacking energy: -60.240
Base-Backbone interact. energy: -1.564
local terms energy: -85.293154
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -21.505
flat angles P-C4'-P energy: -14.508
tors. eta vs tors. theta energy: -12.999
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -381.589679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.589679 (E_RNA)
where:
Base-Base interactions energy: -222.417
where: short stacking energy: -86.416
Base-Backbone interact. energy: -0.640
local terms energy: -86.532579
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -19.164
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -20.290
Dist. restrs. and SS energy: -72.000 (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: 5
Temperature: 1.200000
Total energy: -188.041771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.041771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.841771 (E_RNA)
where:
Base-Base interactions energy: -84.652
where: short stacking energy: -40.929
Base-Backbone interact. energy: -0.962
local terms energy: -68.227805
where:
bonds (distance) C4'-P energy: -9.154
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -2.194
Dist. restrs. and SS energy: -34.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -369.966798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.966798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.766798 (E_RNA)
where:
Base-Base interactions energy: -209.887
where: short stacking energy: -85.718
Base-Backbone interact. energy: -0.434
local terms energy: -80.446011
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -12.332
tors. eta vs tors. theta energy: -13.727
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -359.833450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.833450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.633450 (E_RNA)
where:
Base-Base interactions energy: -196.928
where: short stacking energy: -76.097
Base-Backbone interact. energy: -0.209
local terms energy: -92.497248
where:
bonds (distance) C4'-P energy: -15.910
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -21.398
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -16.170
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -251.961565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.361565 (E_RNA)
where:
Base-Base interactions energy: -135.543
where: short stacking energy: -54.920
Base-Backbone interact. energy: -1.013
local terms energy: -66.805916
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -21.292
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -8.059
tors. eta vs tors. theta energy: -3.286
Dist. restrs. and SS energy: -48.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -381.211176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.211176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.211176 (E_RNA)
where:
Base-Base interactions energy: -207.395
where: short stacking energy: -76.496
Base-Backbone interact. energy: -0.358
local terms energy: -101.457667
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -24.170
flat angles C4'-P-C4' energy: -21.710
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -18.314
Dist. restrs. and SS energy: -72.000 (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: 6
Temperature: 0.950000
Total energy: -389.420461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.420461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.820461 (E_RNA)
where:
Base-Base interactions energy: -217.091
where: short stacking energy: -92.061
Base-Backbone interact. energy: -0.085
local terms energy: -105.643814
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -21.973
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -396.270069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.270069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.670069 (E_RNA)
where:
Base-Base interactions energy: -213.237
where: short stacking energy: -91.184
Base-Backbone interact. energy: -1.054
local terms energy: -106.378907
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -24.892
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -25.172
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -284.817107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.817107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.017107 (E_RNA)
where:
Base-Base interactions energy: -160.940
where: short stacking energy: -60.483
Base-Backbone interact. energy: -2.073
local terms energy: -84.004348
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -22.085
flat angles P-C4'-P energy: -10.516
tors. eta vs tors. theta energy: -14.298
Dist. restrs. and SS energy: -37.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -398.657163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.657163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.257163 (E_RNA)
where:
Base-Base interactions energy: -229.192
where: short stacking energy: -89.207
Base-Backbone interact. energy: -0.740
local terms energy: -100.325708
where:
bonds (distance) C4'-P energy: -20.886
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -23.541
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -326.645806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.645806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.245806 (E_RNA)
where:
Base-Base interactions energy: -169.197
where: short stacking energy: -68.611
Base-Backbone interact. energy: -1.201
local terms energy: -96.847492
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -21.389
flat angles C4'-P-C4' energy: -21.221
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -12.900
Dist. restrs. and SS energy: -59.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -377.299396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.299396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.699396 (E_RNA)
where:
Base-Base interactions energy: -212.811
where: short stacking energy: -88.500
Base-Backbone interact. energy: 1.696
local terms energy: -90.584310
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -20.001
flat angles P-C4'-P energy: -10.358
tors. eta vs tors. theta energy: -21.277
Dist. restrs. and SS energy: -75.600 (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: 6
Temperature: 1.250000
Total energy: -233.297613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.297613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.897613 (E_RNA)
where:
Base-Base interactions energy: -123.684
where: short stacking energy: -58.695
Base-Backbone interact. energy: -0.496
local terms energy: -76.717626
where:
bonds (distance) C4'-P energy: -19.407
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -14.561
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -13.165
Dist. restrs. and SS energy: -32.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -383.493611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.493611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.893611 (E_RNA)
where:
Base-Base interactions energy: -213.167
where: short stacking energy: -87.283
Base-Backbone interact. energy: -0.975
local terms energy: -93.751554
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -20.846
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -19.971
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -295.873787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.873787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.073787 (E_RNA)
where:
Base-Base interactions energy: -157.149
where: short stacking energy: -51.437
Base-Backbone interact. energy: -1.042
local terms energy: -72.882728
where:
bonds (distance) C4'-P energy: -18.919
bonds (distance) P-C4' energy: -15.342
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -11.088
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -398.091649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.891649 (E_RNA)
where:
Base-Base interactions energy: -220.986
where: short stacking energy: -82.523
Base-Backbone interact. energy: -0.027
local terms energy: -106.878734
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -20.505
flat angles P-C4'-P energy: -15.144
tors. eta vs tors. theta energy: -21.938
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -396.647068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.647068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.647068 (E_RNA)
where:
Base-Base interactions energy: -222.431
where: short stacking energy: -99.823
Base-Backbone interact. energy: -0.917
local terms energy: -101.298599
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -24.369
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -19.819
Dist. restrs. and SS energy: -72.000 (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: 7
Temperature: 1.000000
Total energy: -393.651113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.651113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.051113 (E_RNA)
where:
Base-Base interactions energy: -222.527
where: short stacking energy: -92.558
Base-Backbone interact. energy: 0.684
local terms energy: -96.209053
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -24.357
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -20.905
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -409.890899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.890899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.090899 (E_RNA)
where:
Base-Base interactions energy: -232.534
where: short stacking energy: -88.610
Base-Backbone interact. energy: -0.717
local terms energy: -102.839902
where:
bonds (distance) C4'-P energy: -15.322
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -26.264
flat angles P-C4'-P energy: -15.538
tors. eta vs tors. theta energy: -22.702
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -331.042418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.042418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.642418 (E_RNA)
where:
Base-Base interactions energy: -177.282
where: short stacking energy: -72.120
Base-Backbone interact. energy: -0.628
local terms energy: -93.732655
where:
bonds (distance) C4'-P energy: -18.029
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -20.949
Dist. restrs. and SS energy: -59.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -375.166549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.166549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.966549 (E_RNA)
where:
Base-Base interactions energy: -210.924
where: short stacking energy: -80.913
Base-Backbone interact. energy: -0.661
local terms energy: -93.381700
where:
bonds (distance) C4'-P energy: -22.016
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -19.466
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -18.789
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -329.625125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.625125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.025125 (E_RNA)
where:
Base-Base interactions energy: -189.013
where: short stacking energy: -72.640
Base-Backbone interact. energy: -0.621
local terms energy: -73.391732
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -17.768
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -10.081
Dist. restrs. and SS energy: -66.600 (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: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -390.043805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.043805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.443805 (E_RNA)
where:
Base-Base interactions energy: -216.781
where: short stacking energy: -87.790
Base-Backbone interact. energy: -0.196
local terms energy: -97.467109
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -19.282
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -26.723
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -275.806893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.806893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.606893 (E_RNA)
where:
Base-Base interactions energy: -151.715
where: short stacking energy: -70.681
Base-Backbone interact. energy: 1.191
local terms energy: -82.082818
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -18.186
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -17.561
Dist. restrs. and SS energy: -43.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -335.963128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.963128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.963128 (E_RNA)
where:
Base-Base interactions energy: -190.030
where: short stacking energy: -74.267
Base-Backbone interact. energy: -0.293
local terms energy: -73.639976
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -21.819
flat angles P-C4'-P energy: -1.309
tors. eta vs tors. theta energy: -16.944
Dist. restrs. and SS energy: -72.000 (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: 8
Temperature: 0.900000
Total energy: -402.808153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.808153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.808153 (E_RNA)
where:
Base-Base interactions energy: -228.312
where: short stacking energy: -96.513
Base-Backbone interact. energy: -0.052
local terms energy: -102.444381
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -21.824
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -21.957
Dist. restrs. and SS energy: -72.000 (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: 8
Temperature: 0.950000
Total energy: -381.036044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.036044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.436044 (E_RNA)
where:
Base-Base interactions energy: -214.840
where: short stacking energy: -86.180
Base-Backbone interact. energy: 0.394
local terms energy: -99.989939
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -16.864
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -411.037696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.037696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.037696 (E_RNA)
where:
Base-Base interactions energy: -238.086
where: short stacking energy: -100.032
Base-Backbone interact. energy: -0.494
local terms energy: -100.457848
where:
bonds (distance) C4'-P energy: -20.913
bonds (distance) P-C4' energy: -21.357
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -24.815
Dist. restrs. and SS energy: -72.000 (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: 8
Temperature: 1.050000
Total energy: -387.795701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.795701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.995701 (E_RNA)
where:
Base-Base interactions energy: -215.339
where: short stacking energy: -88.851
Base-Backbone interact. energy: -0.531
local terms energy: -98.125816
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -24.976
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -19.828
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -393.464617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.464617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.864617 (E_RNA)
where:
Base-Base interactions energy: -233.025
where: short stacking energy: -92.453
Base-Backbone interact. energy: -0.664
local terms energy: -84.174804
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -12.133
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -18.984
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -325.441207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.441207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.841207 (E_RNA)
where:
Base-Base interactions energy: -171.491
where: short stacking energy: -80.233
Base-Backbone interact. energy: -0.814
local terms energy: -95.536531
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -21.869
Dist. restrs. and SS energy: -57.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -390.143089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.143089 (E_RNA)
where:
Base-Base interactions energy: -223.391
where: short stacking energy: -83.088
Base-Backbone interact. energy: -0.348
local terms energy: -94.404054
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -17.535
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -16.358
Dist. restrs. and SS energy: -72.000 (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: 8
Temperature: 1.250000
Total energy: -333.286272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.886272 (E_RNA)
where:
Base-Base interactions energy: -179.994
where: short stacking energy: -68.474
Base-Backbone interact. energy: -1.394
local terms energy: -83.498632
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -20.071
flat angles C4'-P-C4' energy: -20.969
flat angles P-C4'-P energy: -14.703
tors. eta vs tors. theta energy: -9.124
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -361.995007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.795007 (E_RNA)
where:
Base-Base interactions energy: -192.952
where: short stacking energy: -75.640
Base-Backbone interact. energy: -1.142
local terms energy: -97.701117
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -22.960
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -16.699
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -279.822076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.822076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.622076 (E_RNA)
where:
Base-Base interactions energy: -153.006
where: short stacking energy: -69.652
Base-Backbone interact. energy: -0.034
local terms energy: -74.582376
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -6.688
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -18.670
Dist. restrs. and SS energy: -52.200 (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: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -422.054210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.054210 (E_RNA)
where:
Base-Base interactions energy: -249.283
where: short stacking energy: -107.810
Base-Backbone interact. energy: -0.187
local terms energy: -100.584468
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -21.652
flat angles C4'-P-C4' energy: -23.253
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -24.674
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -414.245237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.245237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.245237 (E_RNA)
where:
Base-Base interactions energy: -238.005
where: short stacking energy: -94.870
Base-Backbone interact. energy: -1.003
local terms energy: -103.237442
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -21.000
flat angles C4'-P-C4' energy: -26.097
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -23.540
Dist. restrs. and SS energy: -72.000 (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: 9
Temperature: 1.000000
Total energy: -412.695466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.695466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.695466 (E_RNA)
where:
Base-Base interactions energy: -234.651
where: short stacking energy: -92.948
Base-Backbone interact. energy: -0.727
local terms energy: -105.317906
where:
bonds (distance) C4'-P energy: -20.939
bonds (distance) P-C4' energy: -22.757
flat angles C4'-P-C4' energy: -23.308
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -23.854
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -395.211743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.811743 (E_RNA)
where:
Base-Base interactions energy: -217.703
where: short stacking energy: -83.158
Base-Backbone interact. energy: 0.183
local terms energy: -100.291690
where:
bonds (distance) C4'-P energy: -18.928
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -21.694
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -18.968
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -384.303960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.303960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.503960 (E_RNA)
where:
Base-Base interactions energy: -212.500
where: short stacking energy: -85.403
Base-Backbone interact. energy: -1.077
local terms energy: -96.926269
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -24.867
flat angles P-C4'-P energy: -8.525
tors. eta vs tors. theta energy: -20.761
Dist. restrs. and SS energy: -73.800 (S_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: 9
Temperature: 1.150000
Total energy: -391.484029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.484029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.684029 (E_RNA)
where:
Base-Base interactions energy: -228.637
where: short stacking energy: -96.104
Base-Backbone interact. energy: 0.303
local terms energy: -80.349795
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -9.498
flat angles C4'-P-C4' energy: -20.116
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -22.589
Dist. restrs. and SS energy: -82.800 (S_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: 9
Temperature: 1.200000
Total energy: -368.774534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.774534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.974534 (E_RNA)
where:
Base-Base interactions energy: -216.429
where: short stacking energy: -95.985
Base-Backbone interact. energy: -1.603
local terms energy: -76.942912
where:
bonds (distance) C4'-P energy: -13.454
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -4.969
tors. eta vs tors. theta energy: -22.039
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -372.420902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.420902 (E_RNA)
where:
Base-Base interactions energy: -206.510
where: short stacking energy: -79.743
Base-Backbone interact. energy: -0.222
local terms energy: -93.689512
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -22.649
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -14.751
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -324.655697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.655697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.855697 (E_RNA)
where:
Base-Base interactions energy: -180.826
where: short stacking energy: -62.922
Base-Backbone interact. energy: -0.250
local terms energy: -78.779594
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -19.509
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -8.071
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -282.645752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.645752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.645752 (E_RNA)
where:
Base-Base interactions energy: -147.418
where: short stacking energy: -58.382
Base-Backbone interact. energy: -0.144
local terms energy: -81.084371
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -20.355
flat angles P-C4'-P energy: -13.838
tors. eta vs tors. theta energy: -12.234
Dist. restrs. and SS energy: -54.000 (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: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -441.418473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.418473 (E_RNA)
where:
Base-Base interactions energy: -252.417
where: short stacking energy: -106.792
Base-Backbone interact. energy: -0.630
local terms energy: -116.371029
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -31.171
Dist. restrs. and SS energy: -72.000 (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: 10
Temperature: 0.950000
Total energy: -414.753464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.753464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.553464 (E_RNA)
where:
Base-Base interactions energy: -242.813
where: short stacking energy: -103.852
Base-Backbone interact. energy: -0.051
local terms energy: -101.689377
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -24.795
flat angles C4'-P-C4' energy: -23.829
flat angles P-C4'-P energy: -9.550
tors. eta vs tors. theta energy: -22.526
Dist. restrs. and SS energy: -70.200 (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: 10
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -396.678830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.678830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.078830 (E_RNA)
where:
Base-Base interactions energy: -222.969
where: short stacking energy: -84.088
Base-Backbone interact. energy: -0.648
local terms energy: -97.461208
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -20.716
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -20.625
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -402.391093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.391093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.391093 (E_RNA)
where:
Base-Base interactions energy: -233.651
where: short stacking energy: -93.511
Base-Backbone interact. energy: -0.092
local terms energy: -96.647857
where:
bonds (distance) C4'-P energy: -16.986
bonds (distance) P-C4' energy: -24.349
flat angles C4'-P-C4' energy: -23.049
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -20.603
Dist. restrs. and SS energy: -72.000 (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: 10
Temperature: 1.100000
Total energy: -395.601775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.601775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.801775 (E_RNA)
where:
Base-Base interactions energy: -219.916
where: short stacking energy: -90.069
Base-Backbone interact. energy: -1.042
local terms energy: -91.843542
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -17.124
flat angles C4'-P-C4' energy: -22.220
flat angles P-C4'-P energy: -7.472
tors. eta vs tors. theta energy: -20.938
Dist. restrs. and SS energy: -82.800 (S_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: 10
Temperature: 1.150000
Total energy: -380.373047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.373047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.773047 (E_RNA)
where:
Base-Base interactions energy: -211.294
where: short stacking energy: -85.461
Base-Backbone interact. energy: -0.133
local terms energy: -93.346352
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -21.537
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -21.374
Dist. restrs. and SS energy: -75.600 (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: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -382.209218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.209218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.209218 (E_RNA)
where:
Base-Base interactions energy: -218.950
where: short stacking energy: -87.034
Base-Backbone interact. energy: -0.182
local terms energy: -91.077069
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -11.854
tors. eta vs tors. theta energy: -20.018
Dist. restrs. and SS energy: -72.000 (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: 10
Temperature: 1.250000
Total energy: -361.724150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.724150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.124150 (E_RNA)
where:
Base-Base interactions energy: -207.816
where: short stacking energy: -81.310
Base-Backbone interact. energy: -0.842
local terms energy: -77.466187
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -12.939
flat angles P-C4'-P energy: -2.362
tors. eta vs tors. theta energy: -23.033
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -273.486116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.486116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.286116 (E_RNA)
where:
Base-Base interactions energy: -141.063
where: short stacking energy: -59.159
Base-Backbone interact. energy: -1.105
local terms energy: -79.117254
where:
bonds (distance) C4'-P energy: -14.891
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -22.720
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -8.795
Dist. restrs. and SS energy: -52.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -344.078202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.078202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.478202 (E_RNA)
where:
Base-Base interactions energy: -192.466
where: short stacking energy: -69.044
Base-Backbone interact. energy: -0.686
local terms energy: -75.326073
where:
bonds (distance) C4'-P energy: -15.128
bonds (distance) P-C4' energy: -19.699
flat angles C4'-P-C4' energy: -18.760
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -7.214
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -439.255101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.255101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.255101 (E_RNA)
where:
Base-Base interactions energy: -254.670
where: short stacking energy: -112.227
Base-Backbone interact. energy: -0.387
local terms energy: -112.197959
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -24.002
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -30.467
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -405.812347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.412347 (E_RNA)
where:
Base-Base interactions energy: -231.306
where: short stacking energy: -81.012
Base-Backbone interact. energy: -1.502
local terms energy: -95.604735
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -20.725
flat angles P-C4'-P energy: -9.721
tors. eta vs tors. theta energy: -21.683
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -411.343255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.343255 (E_RNA)
where:
Base-Base interactions energy: -226.071
where: short stacking energy: -100.957
Base-Backbone interact. energy: -0.252
local terms energy: -113.020099
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -24.734
Dist. restrs. and SS energy: -72.000 (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: 11
Temperature: 1.050000
Total energy: -405.370263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.370263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.570263 (E_RNA)
where:
Base-Base interactions energy: -226.744
where: short stacking energy: -88.256
Base-Backbone interact. energy: 0.408
local terms energy: -96.234110
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -22.648
Dist. restrs. and SS energy: -82.800 (S_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: 11
Temperature: 1.100000
Total energy: -387.315404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.315404 (E_RNA)
where:
Base-Base interactions energy: -223.443
where: short stacking energy: -90.077
Base-Backbone interact. energy: -0.815
local terms energy: -91.057047
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -20.679
Dist. restrs. and SS energy: -72.000 (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: 11
Temperature: 1.150000
Total energy: -379.189880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.189880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.789880 (E_RNA)
where:
Base-Base interactions energy: -210.869
where: short stacking energy: -93.552
Base-Backbone interact. energy: -0.134
local terms energy: -90.786731
where:
bonds (distance) C4'-P energy: -16.588
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -25.094
flat angles P-C4'-P energy: -10.339
tors. eta vs tors. theta energy: -22.120
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -380.194265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.194265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.394265 (E_RNA)
where:
Base-Base interactions energy: -223.599
where: short stacking energy: -87.459
Base-Backbone interact. energy: -0.363
local terms energy: -82.431821
where:
bonds (distance) C4'-P energy: -17.379
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -13.243
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -17.856
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -361.474349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.474349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.274349 (E_RNA)
where:
Base-Base interactions energy: -207.864
where: short stacking energy: -73.821
Base-Backbone interact. energy: -0.991
local terms energy: -82.419574
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -19.908
flat angles P-C4'-P energy: -7.997
tors. eta vs tors. theta energy: -18.368
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -366.666042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.666042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.666042 (E_RNA)
where:
Base-Base interactions energy: -209.548
where: short stacking energy: -83.679
Base-Backbone interact. energy: -0.403
local terms energy: -84.714806
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -18.811
flat angles C4'-P-C4' energy: -19.709
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -17.867
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -341.283918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.283918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.283918 (E_RNA)
where:
Base-Base interactions energy: -190.897
where: short stacking energy: -70.291
Base-Backbone interact. energy: -0.230
local terms energy: -87.156430
where:
bonds (distance) C4'-P energy: -20.256
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -18.725
flat angles P-C4'-P energy: -14.365
tors. eta vs tors. theta energy: -15.683
Dist. restrs. and SS energy: -63.000 (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: 9
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -442.073708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.073708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.073708 (E_RNA)
where:
Base-Base interactions energy: -257.105
where: short stacking energy: -111.629
Base-Backbone interact. energy: -0.063
local terms energy: -112.905143
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -27.265
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -404.282040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.282040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.282040 (E_RNA)
where:
Base-Base interactions energy: -227.057
where: short stacking energy: -94.679
Base-Backbone interact. energy: -0.142
local terms energy: -105.083237
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -23.432
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -23.916
Dist. restrs. and SS energy: -72.000 (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: 12
Temperature: 1.000000
Total energy: -434.749982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.549982 (E_RNA)
where:
Base-Base interactions energy: -242.226
where: short stacking energy: -95.471
Base-Backbone interact. energy: -0.973
local terms energy: -103.351159
where:
bonds (distance) C4'-P energy: -22.333
bonds (distance) P-C4' energy: -22.883
flat angles C4'-P-C4' energy: -23.810
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -22.138
Dist. restrs. and SS energy: -88.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -409.974236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.974236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.974236 (E_RNA)
where:
Base-Base interactions energy: -241.022
where: short stacking energy: -109.431
Base-Backbone interact. energy: -0.102
local terms energy: -96.850208
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -19.313
flat angles P-C4'-P energy: -12.616
tors. eta vs tors. theta energy: -24.808
Dist. restrs. and SS energy: -72.000 (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: 12
Temperature: 1.100000
Total energy: -386.757355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.757355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.357355 (E_RNA)
where:
Base-Base interactions energy: -212.847
where: short stacking energy: -87.937
Base-Backbone interact. energy: -0.265
local terms energy: -96.244649
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -20.715
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -23.297
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -395.499849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.499849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.299849 (E_RNA)
where:
Base-Base interactions energy: -237.331
where: short stacking energy: -94.722
Base-Backbone interact. energy: -0.274
local terms energy: -87.695692
where:
bonds (distance) C4'-P energy: -12.544
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -20.993
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -19.927
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -363.228022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.228022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.628022 (E_RNA)
where:
Base-Base interactions energy: -197.927
where: short stacking energy: -74.842
Base-Backbone interact. energy: -0.956
local terms energy: -88.745471
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -13.105
tors. eta vs tors. theta energy: -15.798
Dist. restrs. and SS energy: -75.600 (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: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -372.636602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.636602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.836602 (E_RNA)
where:
Base-Base interactions energy: -204.509
where: short stacking energy: -78.443
Base-Backbone interact. energy: -0.549
local terms energy: -93.778859
where:
bonds (distance) C4'-P energy: -20.009
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -22.658
flat angles P-C4'-P energy: -16.719
tors. eta vs tors. theta energy: -15.795
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -346.964087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.964087 (E_RNA)
where:
Base-Base interactions energy: -192.892
where: short stacking energy: -67.291
Base-Backbone interact. energy: -0.255
local terms energy: -81.816794
where:
bonds (distance) C4'-P energy: -17.040
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -9.549
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -367.099080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.099080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.899080 (E_RNA)
where:
Base-Base interactions energy: -207.559
where: short stacking energy: -83.055
Base-Backbone interact. energy: -1.309
local terms energy: -88.031084
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -21.344
flat angles P-C4'-P energy: -8.692
tors. eta vs tors. theta energy: -22.594
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -434.524567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.524567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.524567 (E_RNA)
where:
Base-Base interactions energy: -253.261
where: short stacking energy: -111.447
Base-Backbone interact. energy: -0.251
local terms energy: -109.012587
where:
bonds (distance) C4'-P energy: -18.808
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -27.347
Dist. restrs. and SS energy: -72.000 (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: 13
Temperature: 0.950000
Total energy: -442.316565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.316565 (E_RNA)
where:
Base-Base interactions energy: -248.077
where: short stacking energy: -101.627
Base-Backbone interact. energy: -0.510
local terms energy: -103.729350
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -12.751
flat angles C4'-P-C4' energy: -24.167
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -26.282
Dist. restrs. and SS energy: -90.000 (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: 10
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -402.609725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.609725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.809725 (E_RNA)
where:
Base-Base interactions energy: -232.776
where: short stacking energy: -87.805
Base-Backbone interact. energy: -0.457
local terms energy: -95.576460
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -14.050
tors. eta vs tors. theta energy: -19.920
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -386.761754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.761754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.361754 (E_RNA)
where:
Base-Base interactions energy: -225.262
where: short stacking energy: -85.853
Base-Backbone interact. energy: 0.072
local terms energy: -93.172517
where:
bonds (distance) C4'-P energy: -16.915
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -18.867
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -391.368919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.368919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.368919 (E_RNA)
where:
Base-Base interactions energy: -228.162
where: short stacking energy: -95.980
Base-Backbone interact. energy: -0.249
local terms energy: -90.958428
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -18.869
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -22.268
Dist. restrs. and SS energy: -72.000 (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: 13
Temperature: 1.150000
Total energy: -375.134397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.134397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.734397 (E_RNA)
where:
Base-Base interactions energy: -216.556
where: short stacking energy: -94.317
Base-Backbone interact. energy: -0.723
local terms energy: -89.454698
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -19.130
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -18.759
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -384.287158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.287158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.287158 (E_RNA)
where:
Base-Base interactions energy: -231.471
where: short stacking energy: -90.839
Base-Backbone interact. energy: -0.935
local terms energy: -79.880903
where:
bonds (distance) C4'-P energy: -9.954
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -19.894
flat angles P-C4'-P energy: -6.657
tors. eta vs tors. theta energy: -23.477
Dist. restrs. and SS energy: -72.000 (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: 13
Temperature: 1.250000
Total energy: -347.316077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.516077 (E_RNA)
where:
Base-Base interactions energy: -186.849
where: short stacking energy: -67.020
Base-Backbone interact. energy: -0.175
local terms energy: -86.492472
where:
bonds (distance) C4'-P energy: -18.572
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -15.960
tors. eta vs tors. theta energy: -15.796
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -374.143326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.143326 (E_RNA)
where:
Base-Base interactions energy: -210.639
where: short stacking energy: -76.096
Base-Backbone interact. energy: -0.425
local terms energy: -91.079391
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -21.491
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -10.297
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -361.027019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.027019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.827019 (E_RNA)
where:
Base-Base interactions energy: -202.674
where: short stacking energy: -72.800
Base-Backbone interact. energy: -0.251
local terms energy: -87.902375
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -16.962
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -437.178382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.178382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.778382 (E_RNA)
where:
Base-Base interactions energy: -242.010
where: short stacking energy: -93.448
Base-Backbone interact. energy: 0.837
local terms energy: -109.605494
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -22.872
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -23.366
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -435.304993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.304993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.304993 (E_RNA)
where:
Base-Base interactions energy: -253.114
where: short stacking energy: -107.338
Base-Backbone interact. energy: 0.494
local terms energy: -110.685194
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -25.980
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -28.888
Dist. restrs. and SS energy: -72.000 (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: 14
Temperature: 1.000000
Total energy: -391.202225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.202225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.802225 (E_RNA)
where:
Base-Base interactions energy: -217.852
where: short stacking energy: -86.645
Base-Backbone interact. energy: -1.098
local terms energy: -94.852474
where:
bonds (distance) C4'-P energy: -17.594
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -20.184
flat angles P-C4'-P energy: -11.995
tors. eta vs tors. theta energy: -21.934
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -396.020797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.020797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.620797 (E_RNA)
where:
Base-Base interactions energy: -224.795
where: short stacking energy: -83.223
Base-Backbone interact. energy: -0.457
local terms energy: -93.368695
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -22.215
flat angles C4'-P-C4' energy: -19.555
flat angles P-C4'-P energy: -14.145
tors. eta vs tors. theta energy: -16.973
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -388.192548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.192548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.792548 (E_RNA)
where:
Base-Base interactions energy: -229.782
where: short stacking energy: -95.760
Base-Backbone interact. energy: -0.721
local terms energy: -89.289915
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -18.047
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -18.639
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -378.954182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.554182 (E_RNA)
where:
Base-Base interactions energy: -218.850
where: short stacking energy: -85.962
Base-Backbone interact. energy: -1.232
local terms energy: -90.472145
where:
bonds (distance) C4'-P energy: -15.236
bonds (distance) P-C4' energy: -20.695
flat angles C4'-P-C4' energy: -18.644
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -22.084
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -364.773259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.773259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.173259 (E_RNA)
where:
Base-Base interactions energy: -199.093
where: short stacking energy: -77.427
Base-Backbone interact. energy: -0.574
local terms energy: -89.506314
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -17.549
tors. eta vs tors. theta energy: -15.452
Dist. restrs. and SS energy: -75.600 (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: 2
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -378.606231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.606231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.606231 (E_RNA)
where:
Base-Base interactions energy: -227.387
where: short stacking energy: -90.312
Base-Backbone interact. energy: -0.012
local terms energy: -79.206948
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -11.909
flat angles P-C4'-P energy: -9.308
tors. eta vs tors. theta energy: -19.758
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -390.594827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.594827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.194827 (E_RNA)
where:
Base-Base interactions energy: -223.086
where: short stacking energy: -82.608
Base-Backbone interact. energy: -1.566
local terms energy: -88.542231
where:
bonds (distance) C4'-P energy: -12.035
bonds (distance) P-C4' energy: -21.599
flat angles C4'-P-C4' energy: -20.828
flat angles P-C4'-P energy: -11.778
tors. eta vs tors. theta energy: -22.303
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -364.864690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.864690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.064690 (E_RNA)
where:
Base-Base interactions energy: -205.543
where: short stacking energy: -71.897
Base-Backbone interact. energy: -0.860
local terms energy: -84.661493
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -14.076
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -443.345488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.345488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.745488 (E_RNA)
where:
Base-Base interactions energy: -243.682
where: short stacking energy: -98.252
Base-Backbone interact. energy: -0.054
local terms energy: -115.008788
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -26.409
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -445.202041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.202041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.002041 (E_RNA)
where:
Base-Base interactions energy: -266.471
where: short stacking energy: -118.118
Base-Backbone interact. energy: -0.212
local terms energy: -108.319350
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -25.042
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -30.475
Dist. restrs. and SS energy: -70.200 (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: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -398.113440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.113440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.313440 (E_RNA)
where:
Base-Base interactions energy: -226.155
where: short stacking energy: -89.486
Base-Backbone interact. energy: -0.577
local terms energy: -97.581725
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -22.429
flat angles C4'-P-C4' energy: -21.459
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -17.942
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -398.749117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.749117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.549117 (E_RNA)
where:
Base-Base interactions energy: -229.775
where: short stacking energy: -100.743
Base-Backbone interact. energy: 0.012
local terms energy: -98.785764
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -20.938
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -23.393
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -378.081400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.081400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.081400 (E_RNA)
where:
Base-Base interactions energy: -209.306
where: short stacking energy: -77.728
Base-Backbone interact. energy: -0.325
local terms energy: -96.450265
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -21.174
flat angles C4'-P-C4' energy: -24.056
flat angles P-C4'-P energy: -14.903
tors. eta vs tors. theta energy: -14.679
Dist. restrs. and SS energy: -72.000 (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: 15
Temperature: 1.150000
Total energy: -378.623241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.623241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.223241 (E_RNA)
where:
Base-Base interactions energy: -209.753
where: short stacking energy: -84.228
Base-Backbone interact. energy: -0.307
local terms energy: -91.163411
where:
bonds (distance) C4'-P energy: -9.698
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -24.805
flat angles P-C4'-P energy: -16.324
tors. eta vs tors. theta energy: -17.587
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -365.290734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.090734 (E_RNA)
where:
Base-Base interactions energy: -214.685
where: short stacking energy: -85.581
Base-Backbone interact. energy: -1.509
local terms energy: -78.896942
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -9.813
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -19.479
Dist. restrs. and SS energy: -70.200 (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: 15
Temperature: 1.250000
Total energy: -378.316694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.316694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.916694 (E_RNA)
where:
Base-Base interactions energy: -212.367
where: short stacking energy: -83.644
Base-Backbone interact. energy: -0.272
local terms energy: -88.277974
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -9.413
tors. eta vs tors. theta energy: -20.132
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -369.362644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.362644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.362644 (E_RNA)
where:
Base-Base interactions energy: -221.654
where: short stacking energy: -90.671
Base-Backbone interact. energy: -0.132
local terms energy: -75.576948
where:
bonds (distance) C4'-P energy: -18.422
bonds (distance) P-C4' energy: -12.855
flat angles C4'-P-C4' energy: -24.091
flat angles P-C4'-P energy: 1.392
tors. eta vs tors. theta energy: -21.601
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -360.545729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.545729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.345729 (E_RNA)
where:
Base-Base interactions energy: -211.535
where: short stacking energy: -77.672
Base-Backbone interact. energy: -0.296
local terms energy: -78.514147
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -10.605
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -441.705481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.705481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.705481 (E_RNA)
where:
Base-Base interactions energy: -250.692
where: short stacking energy: -102.885
Base-Backbone interact. energy: -0.344
local terms energy: -118.670133
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -24.473
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -25.333
Dist. restrs. and SS energy: -72.000 (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: 16
Temperature: 0.950000
Total energy: -438.324428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.324428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.124428 (E_RNA)
where:
Base-Base interactions energy: -245.729
where: short stacking energy: -98.001
Base-Backbone interact. energy: 1.330
local terms energy: -105.725259
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -12.786
tors. eta vs tors. theta energy: -22.954
Dist. restrs. and SS energy: -88.200 (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: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -405.754066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.754066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.754066 (E_RNA)
where:
Base-Base interactions energy: -230.119
where: short stacking energy: -97.005
Base-Backbone interact. energy: -0.500
local terms energy: -103.134157
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -21.218
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -23.947
Dist. restrs. and SS energy: -72.000 (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: 16
Temperature: 1.050000
Total energy: -400.523821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.523821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.723821 (E_RNA)
where:
Base-Base interactions energy: -240.565
where: short stacking energy: -94.231
Base-Backbone interact. energy: -0.548
local terms energy: -85.610418
where:
bonds (distance) C4'-P energy: -18.646
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -20.569
flat angles P-C4'-P energy: -4.138
tors. eta vs tors. theta energy: -20.373
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -379.960840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.960840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.560840 (E_RNA)
where:
Base-Base interactions energy: -211.323
where: short stacking energy: -84.991
Base-Backbone interact. energy: -1.140
local terms energy: -99.097985
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -22.300
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -19.484
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -369.630445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.630445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.030445 (E_RNA)
where:
Base-Base interactions energy: -202.010
where: short stacking energy: -80.648
Base-Backbone interact. energy: -0.049
local terms energy: -100.971803
where:
bonds (distance) C4'-P energy: -18.232
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -24.484
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -18.831
Dist. restrs. and SS energy: -66.600 (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: 16
Temperature: 1.200000
Total energy: -393.721654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.721654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.721654 (E_RNA)
where:
Base-Base interactions energy: -223.156
where: short stacking energy: -90.651
Base-Backbone interact. energy: -0.125
local terms energy: -98.440462
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -16.857
flat angles C4'-P-C4' energy: -22.687
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -22.346
Dist. restrs. and SS energy: -72.000 (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: 16
Temperature: 1.250000
Total energy: -377.097094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.097094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.697094 (E_RNA)
where:
Base-Base interactions energy: -207.155
where: short stacking energy: -82.914
Base-Backbone interact. energy: -1.769
local terms energy: -90.773072
where:
bonds (distance) C4'-P energy: -18.526
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -22.041
flat angles P-C4'-P energy: -9.839
tors. eta vs tors. theta energy: -18.716
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -373.538563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.538563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.738563 (E_RNA)
where:
Base-Base interactions energy: -205.228
where: short stacking energy: -83.665
Base-Backbone interact. energy: -0.524
local terms energy: -102.986478
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -21.601
flat angles P-C4'-P energy: -15.254
tors. eta vs tors. theta energy: -23.507
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -361.676624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.676624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.676624 (E_RNA)
where:
Base-Base interactions energy: -206.656
where: short stacking energy: -85.925
Base-Backbone interact. energy: -0.211
local terms energy: -82.809087
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -14.368
flat angles C4'-P-C4' energy: -19.526
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -19.368
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -436.945260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.945260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.745260 (E_RNA)
where:
Base-Base interactions energy: -252.145
where: short stacking energy: -106.037
Base-Backbone interact. energy: -0.442
local terms energy: -114.158942
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -25.913
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -32.599
Dist. restrs. and SS energy: -70.200 (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: 17
Temperature: 0.950000
Total energy: -435.332113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.332113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.932113 (E_RNA)
where:
Base-Base interactions energy: -240.892
where: short stacking energy: -96.296
Base-Backbone interact. energy: -0.630
local terms energy: -107.410444
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -21.504
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -23.781
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -403.583625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.583625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.583625 (E_RNA)
where:
Base-Base interactions energy: -226.257
where: short stacking energy: -91.417
Base-Backbone interact. energy: -0.182
local terms energy: -105.145062
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -23.194
Dist. restrs. and SS energy: -72.000 (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: 17
Temperature: 1.050000
Total energy: -393.116675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.116675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.716675 (E_RNA)
where:
Base-Base interactions energy: -226.976
where: short stacking energy: -90.520
Base-Backbone interact. energy: -0.870
local terms energy: -96.870332
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -10.351
tors. eta vs tors. theta energy: -22.226
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -380.311929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.311929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.111929 (E_RNA)
where:
Base-Base interactions energy: -213.790
where: short stacking energy: -85.466
Base-Backbone interact. energy: -0.491
local terms energy: -95.831070
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -23.153
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -23.156
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -392.309743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.309743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.109743 (E_RNA)
where:
Base-Base interactions energy: -227.779
where: short stacking energy: -90.930
Base-Backbone interact. energy: -0.192
local terms energy: -94.139172
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -16.948
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -21.390
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -370.994504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.994504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.194504 (E_RNA)
where:
Base-Base interactions energy: -207.362
where: short stacking energy: -80.077
Base-Backbone interact. energy: -0.183
local terms energy: -89.649890
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -22.515
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -19.365
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -380.573103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.573103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.573103 (E_RNA)
where:
Base-Base interactions energy: -216.219
where: short stacking energy: -82.628
Base-Backbone interact. energy: -0.872
local terms energy: -91.482447
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -21.022
flat angles C4'-P-C4' energy: -19.967
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -19.234
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -319.964566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.964566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.164566 (E_RNA)
where:
Base-Base interactions energy: -175.808
where: short stacking energy: -70.856
Base-Backbone interact. energy: -1.667
local terms energy: -68.688930
where:
bonds (distance) C4'-P energy: -7.505
bonds (distance) P-C4' energy: -15.540
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -373.114477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.114477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.914477 (E_RNA)
where:
Base-Base interactions energy: -217.086
where: short stacking energy: -89.544
Base-Backbone interact. energy: -0.812
local terms energy: -85.016735
where:
bonds (distance) C4'-P energy: -14.255
bonds (distance) P-C4' energy: -22.097
flat angles C4'-P-C4' energy: -19.847
flat angles P-C4'-P energy: -6.945
tors. eta vs tors. theta energy: -21.873
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -448.473618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.473618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.273618 (E_RNA)
where:
Base-Base interactions energy: -256.156
where: short stacking energy: -100.045
Base-Backbone interact. energy: 1.402
local terms energy: -105.519434
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -22.483
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -23.727
Dist. restrs. and SS energy: -88.200 (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: 9
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -432.644848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.644848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.644848 (E_RNA)
where:
Base-Base interactions energy: -253.812
where: short stacking energy: -108.548
Base-Backbone interact. energy: -0.678
local terms energy: -106.154929
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -21.660
flat angles C4'-P-C4' energy: -21.565
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -28.333
Dist. restrs. and SS energy: -72.000 (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: 18
Temperature: 1.000000
Total energy: -414.641139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.641139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.641139 (E_RNA)
where:
Base-Base interactions energy: -236.282
where: short stacking energy: -101.571
Base-Backbone interact. energy: -0.859
local terms energy: -105.500594
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -21.958
flat angles C4'-P-C4' energy: -23.748
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: -25.563
Dist. restrs. and SS energy: -72.000 (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: 18
Temperature: 1.050000
Total energy: -383.296949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.296949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.296949 (E_RNA)
where:
Base-Base interactions energy: -221.015
where: short stacking energy: -86.892
Base-Backbone interact. energy: 0.834
local terms energy: -91.115545
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -11.012
tors. eta vs tors. theta energy: -14.615
Dist. restrs. and SS energy: -72.000 (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: 18
Temperature: 1.100000
Total energy: -410.742165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.142165 (E_RNA)
where:
Base-Base interactions energy: -232.354
where: short stacking energy: -92.921
Base-Backbone interact. energy: -0.412
local terms energy: -102.376712
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -22.022
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -372.085151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.085151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.685151 (E_RNA)
where:
Base-Base interactions energy: -204.413
where: short stacking energy: -74.500
Base-Backbone interact. energy: -1.661
local terms energy: -97.611306
where:
bonds (distance) C4'-P energy: -17.186
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -22.892
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -19.958
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -379.058256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.058256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.858256 (E_RNA)
where:
Base-Base interactions energy: -219.448
where: short stacking energy: -82.556
Base-Backbone interact. energy: -1.338
local terms energy: -88.071974
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -21.309
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -14.956
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -374.913409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.713409 (E_RNA)
where:
Base-Base interactions energy: -213.348
where: short stacking energy: -86.886
Base-Backbone interact. energy: -0.029
local terms energy: -91.336614
where:
bonds (distance) C4'-P energy: -19.358
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -17.752
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -379.847135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.847135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.847135 (E_RNA)
where:
Base-Base interactions energy: -213.064
where: short stacking energy: -82.290
Base-Backbone interact. energy: -1.013
local terms energy: -93.770753
where:
bonds (distance) C4'-P energy: -15.740
bonds (distance) P-C4' energy: -21.298
flat angles C4'-P-C4' energy: -20.693
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -22.468
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -291.959028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.559028 (E_RNA)
where:
Base-Base interactions energy: -154.173
where: short stacking energy: -69.375
Base-Backbone interact. energy: -0.276
local terms energy: -69.109589
where:
bonds (distance) C4'-P energy: -13.592
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -22.057
flat angles P-C4'-P energy: -1.906
tors. eta vs tors. theta energy: -13.545
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -446.789307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.789307 (E_RNA)
where:
Base-Base interactions energy: -249.115
where: short stacking energy: -99.480
Base-Backbone interact. energy: 2.074
local terms energy: -109.748390
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -22.532
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -27.384
Dist. restrs. and SS energy: -90.000 (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: 9
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -431.619931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.619931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.419931 (E_RNA)
where:
Base-Base interactions energy: -250.265
where: short stacking energy: -102.504
Base-Backbone interact. energy: -0.099
local terms energy: -111.055608
where:
bonds (distance) C4'-P energy: -21.738
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -29.715
Dist. restrs. and SS energy: -70.200 (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: 1
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -401.863558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.863558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.863558 (E_RNA)
where:
Base-Base interactions energy: -233.855
where: short stacking energy: -97.727
Base-Backbone interact. energy: 0.103
local terms energy: -96.111258
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -18.728
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -23.309
Dist. restrs. and SS energy: -72.000 (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: 19
Temperature: 1.050000
Total energy: -434.360531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.360531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.960531 (E_RNA)
where:
Base-Base interactions energy: -253.166
where: short stacking energy: -98.980
Base-Backbone interact. energy: -0.559
local terms energy: -103.235148
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -19.762
flat angles C4'-P-C4' energy: -22.498
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -26.251
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -400.313648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.313648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.513648 (E_RNA)
where:
Base-Base interactions energy: -230.940
where: short stacking energy: -101.606
Base-Backbone interact. energy: -0.159
local terms energy: -95.414997
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -22.518
flat angles P-C4'-P energy: -10.773
tors. eta vs tors. theta energy: -21.821
Dist. restrs. and SS energy: -73.800 (S_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: 19
Temperature: 1.150000
Total energy: -394.783623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.783623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.783623 (E_RNA)
where:
Base-Base interactions energy: -230.251
where: short stacking energy: -96.080
Base-Backbone interact. energy: -0.317
local terms energy: -92.216121
where:
bonds (distance) C4'-P energy: -11.704
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -25.097
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -390.506539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.506539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.506539 (E_RNA)
where:
Base-Base interactions energy: -240.114
where: short stacking energy: -90.257
Base-Backbone interact. energy: -0.914
local terms energy: -77.477886
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -11.577
flat angles C4'-P-C4' energy: -17.590
flat angles P-C4'-P energy: -9.597
tors. eta vs tors. theta energy: -23.063
Dist. restrs. and SS energy: -72.000 (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: 19
Temperature: 1.250000
Total energy: -377.492868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.492868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.492868 (E_RNA)
where:
Base-Base interactions energy: -218.516
where: short stacking energy: -91.906
Base-Backbone interact. energy: 2.253
local terms energy: -89.230420
where:
bonds (distance) C4'-P energy: -19.913
bonds (distance) P-C4' energy: -14.189
flat angles C4'-P-C4' energy: -19.804
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -21.366
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -364.797747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.797747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.997747 (E_RNA)
where:
Base-Base interactions energy: -206.812
where: short stacking energy: -76.300
Base-Backbone interact. energy: -0.093
local terms energy: -84.092822
where:
bonds (distance) C4'-P energy: -14.345
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -5.432
tors. eta vs tors. theta energy: -18.625
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -288.737987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.737987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.137987 (E_RNA)
where:
Base-Base interactions energy: -167.304
where: short stacking energy: -69.516
Base-Backbone interact. energy: -0.501
local terms energy: -63.332839
where:
bonds (distance) C4'-P energy: -10.376
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -18.286
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: -12.107
Dist. restrs. and SS energy: -57.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -433.590691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.790691 (E_RNA)
where:
Base-Base interactions energy: -250.726
where: short stacking energy: -104.443
Base-Backbone interact. energy: -0.557
local terms energy: -108.507889
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -22.401
flat angles C4'-P-C4' energy: -24.248
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -26.676
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -442.225875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.225875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.025875 (E_RNA)
where:
Base-Base interactions energy: -256.872
where: short stacking energy: -100.258
Base-Backbone interact. energy: -0.131
local terms energy: -97.022948
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -23.790
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -24.295
Dist. restrs. and SS energy: -88.200 (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: 4
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -434.999751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.999751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.799751 (E_RNA)
where:
Base-Base interactions energy: -242.821
where: short stacking energy: -94.862
Base-Backbone interact. energy: -0.393
local terms energy: -112.585312
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -21.146
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -15.148
tors. eta vs tors. theta energy: -28.327
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -396.898664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.898664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.698664 (E_RNA)
where:
Base-Base interactions energy: -220.688
where: short stacking energy: -91.653
Base-Backbone interact. energy: -0.196
local terms energy: -105.814372
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -23.116
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -26.696
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -393.225895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.225895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.025895 (E_RNA)
where:
Base-Base interactions energy: -228.782
where: short stacking energy: -98.414
Base-Backbone interact. energy: -0.136
local terms energy: -94.107896
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -19.047
flat angles C4'-P-C4' energy: -19.847
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -21.207
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -397.696668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.696668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.696668 (E_RNA)
where:
Base-Base interactions energy: -238.199
where: short stacking energy: -88.694
Base-Backbone interact. energy: 1.139
local terms energy: -88.636622
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -16.950
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -21.792
Dist. restrs. and SS energy: -72.000 (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: 20
Temperature: 1.200000
Total energy: -394.902666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.902666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.702666 (E_RNA)
where:
Base-Base interactions energy: -231.111
where: short stacking energy: -95.093
Base-Backbone interact. energy: -0.137
local terms energy: -93.454906
where:
bonds (distance) C4'-P energy: -19.403
bonds (distance) P-C4' energy: -13.945
flat angles C4'-P-C4' energy: -18.528
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -25.801
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -377.516409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.516409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.916409 (E_RNA)
where:
Base-Base interactions energy: -211.437
where: short stacking energy: -86.076
Base-Backbone interact. energy: -0.194
local terms energy: -90.285272
where:
bonds (distance) C4'-P energy: -18.919
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -22.180
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -15.991
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -369.880795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.880795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.480795 (E_RNA)
where:
Base-Base interactions energy: -201.764
where: short stacking energy: -83.420
Base-Backbone interact. energy: -0.045
local terms energy: -99.671214
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -23.868
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -285.808998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.808998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.608998 (E_RNA)
where:
Base-Base interactions energy: -150.832
where: short stacking energy: -59.094
Base-Backbone interact. energy: 0.021
local terms energy: -73.797121
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -8.284
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -12.011
Dist. restrs. and SS energy: -61.200 (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: 9
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -449.408549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.408549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.408549 (E_RNA)
where:
Base-Base interactions energy: -265.282
where: short stacking energy: -114.409
Base-Backbone interact. energy: -0.005
local terms energy: -112.122262
where:
bonds (distance) C4'-P energy: -20.210
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -25.666
flat angles P-C4'-P energy: -10.947
tors. eta vs tors. theta energy: -33.331
Dist. restrs. and SS energy: -72.000 (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: 21
Temperature: 0.950000
Total energy: -440.045669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.045669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.645669 (E_RNA)
where:
Base-Base interactions energy: -245.085
where: short stacking energy: -99.240
Base-Backbone interact. energy: -0.643
local terms energy: -107.917816
where:
bonds (distance) C4'-P energy: -17.636
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -28.133
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -416.120510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.720510 (E_RNA)
where:
Base-Base interactions energy: -229.372
where: short stacking energy: -90.024
Base-Backbone interact. energy: -1.065
local terms energy: -108.283323
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -26.105
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -22.615
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -401.159067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.159067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.159067 (E_RNA)
where:
Base-Base interactions energy: -229.677
where: short stacking energy: -92.629
Base-Backbone interact. energy: -0.799
local terms energy: -98.682852
where:
bonds (distance) C4'-P energy: -21.495
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -27.506
Dist. restrs. and SS energy: -72.000 (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: 21
Temperature: 1.100000
Total energy: -399.509755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.509755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.509755 (E_RNA)
where:
Base-Base interactions energy: -228.068
where: short stacking energy: -95.636
Base-Backbone interact. energy: -0.521
local terms energy: -98.920887
where:
bonds (distance) C4'-P energy: -20.786
bonds (distance) P-C4' energy: -20.184
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -22.713
Dist. restrs. and SS energy: -72.000 (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: 21
Temperature: 1.150000
Total energy: -414.458204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.458204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.658204 (E_RNA)
where:
Base-Base interactions energy: -240.991
where: short stacking energy: -101.813
Base-Backbone interact. energy: -0.090
local terms energy: -99.577576
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -21.325
flat angles C4'-P-C4' energy: -23.002
flat angles P-C4'-P energy: -14.847
tors. eta vs tors. theta energy: -24.818
Dist. restrs. and SS energy: -73.800 (S_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: 21
Temperature: 1.200000
Total energy: -383.588031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.588031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.588031 (E_RNA)
where:
Base-Base interactions energy: -213.833
where: short stacking energy: -86.440
Base-Backbone interact. energy: -0.013
local terms energy: -97.741959
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -23.650
flat angles C4'-P-C4' energy: -21.132
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -18.619
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -386.519227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.519227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.519227 (E_RNA)
where:
Base-Base interactions energy: -218.828
where: short stacking energy: -86.957
Base-Backbone interact. energy: -0.811
local terms energy: -94.879984
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -23.051
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -351.768440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.768440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.968440 (E_RNA)
where:
Base-Base interactions energy: -197.764
where: short stacking energy: -78.988
Base-Backbone interact. energy: -0.384
local terms energy: -88.820300
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -15.370
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -285.587432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.587432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.387432 (E_RNA)
where:
Base-Base interactions energy: -150.900
where: short stacking energy: -56.073
Base-Backbone interact. energy: -0.232
local terms energy: -73.255610
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -7.181
Dist. restrs. and SS energy: -61.200 (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: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -456.082452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.682452 (E_RNA)
where:
Base-Base interactions energy: -260.202
where: short stacking energy: -105.686
Base-Backbone interact. energy: -0.969
local terms energy: -108.511161
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -19.342
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -25.934
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -449.313690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.313690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.313690 (E_RNA)
where:
Base-Base interactions energy: -262.765
where: short stacking energy: -108.621
Base-Backbone interact. energy: -0.120
local terms energy: -114.428785
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -22.202
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -33.742
Dist. restrs. and SS energy: -72.000 (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: 22
Temperature: 1.000000
Total energy: -421.649002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.649002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.649002 (E_RNA)
where:
Base-Base interactions energy: -240.739
where: short stacking energy: -97.338
Base-Backbone interact. energy: -0.224
local terms energy: -108.686014
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -22.991
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -23.760
Dist. restrs. and SS energy: -72.000 (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: 22
Temperature: 1.050000
Total energy: -402.497384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.497384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.697384 (E_RNA)
where:
Base-Base interactions energy: -233.515
where: short stacking energy: -96.253
Base-Backbone interact. energy: -0.227
local terms energy: -94.955806
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -23.477
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -26.148
Dist. restrs. and SS energy: -73.800 (S_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: 22
Temperature: 1.100000
Total energy: -417.325107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.325107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.325107 (E_RNA)
where:
Base-Base interactions energy: -238.456
where: short stacking energy: -98.474
Base-Backbone interact. energy: -0.162
local terms energy: -106.707069
where:
bonds (distance) C4'-P energy: -18.302
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -18.242
tors. eta vs tors. theta energy: -26.398
Dist. restrs. and SS energy: -72.000 (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: 22
Temperature: 1.150000
Total energy: -389.623776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.623776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.223776 (E_RNA)
where:
Base-Base interactions energy: -226.192
where: short stacking energy: -92.373
Base-Backbone interact. energy: 0.015
local terms energy: -95.046195
where:
bonds (distance) C4'-P energy: -17.450
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -20.524
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -19.282
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -391.491197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.491197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.691197 (E_RNA)
where:
Base-Base interactions energy: -223.369
where: short stacking energy: -89.095
Base-Backbone interact. energy: -0.438
local terms energy: -93.883717
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -15.723
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -25.377
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -374.473475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.473475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.673475 (E_RNA)
where:
Base-Base interactions energy: -217.791
where: short stacking energy: -81.934
Base-Backbone interact. energy: 0.311
local terms energy: -83.193591
where:
bonds (distance) C4'-P energy: -11.882
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -20.975
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -20.709
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -376.690069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.690069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.890069 (E_RNA)
where:
Base-Base interactions energy: -221.785
where: short stacking energy: -87.992
Base-Backbone interact. energy: -0.152
local terms energy: -80.953029
where:
bonds (distance) C4'-P energy: -17.210
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -20.097
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -17.994
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -290.545873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.545873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.945873 (E_RNA)
where:
Base-Base interactions energy: -159.842
where: short stacking energy: -67.631
Base-Backbone interact. energy: -0.649
local terms energy: -72.454242
where:
bonds (distance) C4'-P energy: -14.166
bonds (distance) P-C4' energy: -14.756
flat angles C4'-P-C4' energy: -15.549
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -14.456
Dist. restrs. and SS energy: -57.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -445.941104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.941104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.741104 (E_RNA)
where:
Base-Base interactions energy: -257.842
where: short stacking energy: -101.172
Base-Backbone interact. energy: 1.000
local terms energy: -100.899561
where:
bonds (distance) C4'-P energy: -15.276
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -23.740
Dist. restrs. and SS energy: -88.200 (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: 9
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -435.381555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.381555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.381555 (E_RNA)
where:
Base-Base interactions energy: -253.979
where: short stacking energy: -102.577
Base-Backbone interact. energy: -0.155
local terms energy: -109.247549
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -22.868
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -29.733
Dist. restrs. and SS energy: -72.000 (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: 23
Temperature: 1.000000
Total energy: -420.239762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.239762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.239762 (E_RNA)
where:
Base-Base interactions energy: -244.836
where: short stacking energy: -97.085
Base-Backbone interact. energy: -0.006
local terms energy: -103.397687
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -24.305
Dist. restrs. and SS energy: -72.000 (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: 23
Temperature: 1.050000
Total energy: -425.120946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.120946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.120946 (E_RNA)
where:
Base-Base interactions energy: -249.097
where: short stacking energy: -106.535
Base-Backbone interact. energy: -0.475
local terms energy: -103.548521
where:
bonds (distance) C4'-P energy: -16.818
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -20.673
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -31.262
Dist. restrs. and SS energy: -72.000 (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: 23
Temperature: 1.100000
Total energy: -389.124913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.124913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.124913 (E_RNA)
where:
Base-Base interactions energy: -218.930
where: short stacking energy: -92.214
Base-Backbone interact. energy: -0.116
local terms energy: -98.077950
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -25.800
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -395.701080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.701080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.501080 (E_RNA)
where:
Base-Base interactions energy: -219.924
where: short stacking energy: -86.219
Base-Backbone interact. energy: -0.443
local terms energy: -105.133522
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -23.869
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -21.516
Dist. restrs. and SS energy: -70.200 (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: 23
Temperature: 1.200000
Total energy: -384.807761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.807761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.807761 (E_RNA)
where:
Base-Base interactions energy: -216.916
where: short stacking energy: -88.285
Base-Backbone interact. energy: -0.077
local terms energy: -95.815201
where:
bonds (distance) C4'-P energy: -21.883
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -21.158
flat angles P-C4'-P energy: -10.649
tors. eta vs tors. theta energy: -25.691
Dist. restrs. and SS energy: -72.000 (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: 23
Temperature: 1.250000
Total energy: -382.689887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.689887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.889887 (E_RNA)
where:
Base-Base interactions energy: -220.916
where: short stacking energy: -92.267
Base-Backbone interact. energy: 1.380
local terms energy: -89.354084
where:
bonds (distance) C4'-P energy: -14.390
bonds (distance) P-C4' energy: -16.996
flat angles C4'-P-C4' energy: -25.092
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -21.564
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -385.361403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.361403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.361403 (E_RNA)
where:
Base-Base interactions energy: -218.017
where: short stacking energy: -78.889
Base-Backbone interact. energy: -0.321
local terms energy: -95.023052
where:
bonds (distance) C4'-P energy: -20.460
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -19.639
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -21.942
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -306.867805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.867805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.267805 (E_RNA)
where:
Base-Base interactions energy: -161.122
where: short stacking energy: -72.863
Base-Backbone interact. energy: 0.006
local terms energy: -79.151494
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -12.208
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -8.600
tors. eta vs tors. theta energy: -14.756
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -430.982619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.982619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.182619 (E_RNA)
where:
Base-Base interactions energy: -250.478
where: short stacking energy: -104.884
Base-Backbone interact. energy: -0.188
local terms energy: -106.516752
where:
bonds (distance) C4'-P energy: -22.186
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -22.822
flat angles P-C4'-P energy: -17.098
tors. eta vs tors. theta energy: -27.410
Dist. restrs. and SS energy: -73.800 (S_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: 24
Temperature: 0.950000
Total energy: -436.201882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.201882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.601882 (E_RNA)
where:
Base-Base interactions energy: -252.211
where: short stacking energy: -100.942
Base-Backbone interact. energy: 0.289
local terms energy: -99.679752
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -12.953
tors. eta vs tors. theta energy: -25.409
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -424.008613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.008613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.008613 (E_RNA)
where:
Base-Base interactions energy: -239.833
where: short stacking energy: -99.115
Base-Backbone interact. energy: -0.193
local terms energy: -111.982878
where:
bonds (distance) C4'-P energy: -22.996
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -25.631
Dist. restrs. and SS energy: -72.000 (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: 24
Temperature: 1.050000
Total energy: -415.236038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.236038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.236038 (E_RNA)
where:
Base-Base interactions energy: -235.516
where: short stacking energy: -94.313
Base-Backbone interact. energy: -0.147
local terms energy: -107.573640
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -19.385
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -30.196
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -401.977010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.977010 (E_RNA)
where:
Base-Base interactions energy: -218.486
where: short stacking energy: -89.071
Base-Backbone interact. energy: -0.578
local terms energy: -110.913443
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -23.471
flat angles P-C4'-P energy: -14.508
tors. eta vs tors. theta energy: -29.933
Dist. restrs. and SS energy: -72.000 (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: 24
Temperature: 1.150000
Total energy: -387.049753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.049753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.849753 (E_RNA)
where:
Base-Base interactions energy: -218.002
where: short stacking energy: -88.955
Base-Backbone interact. energy: -0.781
local terms energy: -98.067444
where:
bonds (distance) C4'-P energy: -12.479
bonds (distance) P-C4' energy: -22.523
flat angles C4'-P-C4' energy: -21.929
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -24.969
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -383.807771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.807771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.807771 (E_RNA)
where:
Base-Base interactions energy: -220.368
where: short stacking energy: -80.914
Base-Backbone interact. energy: 1.393
local terms energy: -92.833009
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -20.937
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -20.293
Dist. restrs. and SS energy: -72.000 (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: 24
Temperature: 1.250000
Total energy: -383.999340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.999340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.799340 (E_RNA)
where:
Base-Base interactions energy: -218.581
where: short stacking energy: -91.024
Base-Backbone interact. energy: -0.199
local terms energy: -95.019385
where:
bonds (distance) C4'-P energy: -19.441
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -19.669
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -24.658
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -289.393750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.393750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.193750 (E_RNA)
where:
Base-Base interactions energy: -152.991
where: short stacking energy: -61.322
Base-Backbone interact. energy: 0.418
local terms energy: -75.620878
where:
bonds (distance) C4'-P energy: -20.232
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -9.535
Dist. restrs. and SS energy: -61.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -379.236389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.236389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.836389 (E_RNA)
where:
Base-Base interactions energy: -210.560
where: short stacking energy: -84.456
Base-Backbone interact. energy: -0.839
local terms energy: -99.436889
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -24.093
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -17.050
Dist. restrs. and SS energy: -68.400 (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: 9
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -430.783687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.783687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.383687 (E_RNA)
where:
Base-Base interactions energy: -245.677
where: short stacking energy: -102.894
Base-Backbone interact. energy: -0.151
local terms energy: -116.555882
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -29.016
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -450.888569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.888569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.888569 (E_RNA)
where:
Base-Base interactions energy: -256.482
where: short stacking energy: -102.046
Base-Backbone interact. energy: -0.370
local terms energy: -104.036296
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -21.790
Dist. restrs. and SS energy: -90.000 (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: 25
Temperature: 1.000000
Total energy: -423.504675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.504675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.504675 (E_RNA)
where:
Base-Base interactions energy: -239.812
where: short stacking energy: -101.597
Base-Backbone interact. energy: -0.014
local terms energy: -111.678595
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -21.304
flat angles C4'-P-C4' energy: -20.552
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -29.269
Dist. restrs. and SS energy: -72.000 (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: 25
Temperature: 1.050000
Total energy: -416.111951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.111951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.911951 (E_RNA)
where:
Base-Base interactions energy: -232.394
where: short stacking energy: -95.143
Base-Backbone interact. energy: -0.049
local terms energy: -113.468430
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -23.619
flat angles C4'-P-C4' energy: -22.714
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -30.262
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -402.799218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.799218 (E_RNA)
where:
Base-Base interactions energy: -221.293
where: short stacking energy: -91.510
Base-Backbone interact. energy: -0.744
local terms energy: -108.762236
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -24.857
Dist. restrs. and SS energy: -72.000 (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: 25
Temperature: 1.150000
Total energy: -403.967709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.967709 (E_RNA)
where:
Base-Base interactions energy: -232.415
where: short stacking energy: -87.445
Base-Backbone interact. energy: -0.197
local terms energy: -99.355820
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -19.743
flat angles C4'-P-C4' energy: -18.724
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -21.819
Dist. restrs. and SS energy: -72.000 (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: 25
Temperature: 1.200000
Total energy: -372.625006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.625006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.625006 (E_RNA)
where:
Base-Base interactions energy: -203.543
where: short stacking energy: -79.995
Base-Backbone interact. energy: -0.057
local terms energy: -97.024831
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -23.134
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -19.862
Dist. restrs. and SS energy: -72.000 (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: 25
Temperature: 1.250000
Total energy: -375.921544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.921544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.721544 (E_RNA)
where:
Base-Base interactions energy: -211.485
where: short stacking energy: -83.235
Base-Backbone interact. energy: -0.441
local terms energy: -93.795237
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -22.455
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -15.521
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -308.565100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.565100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.565100 (E_RNA)
where:
Base-Base interactions energy: -169.413
where: short stacking energy: -74.486
Base-Backbone interact. energy: 0.551
local terms energy: -76.703029
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -17.041
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -15.794
Dist. restrs. and SS energy: -63.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -374.402528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.402528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.202528 (E_RNA)
where:
Base-Base interactions energy: -214.844
where: short stacking energy: -82.533
Base-Backbone interact. energy: 0.985
local terms energy: -90.343476
where:
bonds (distance) C4'-P energy: -20.402
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -22.369
flat angles P-C4'-P energy: -9.165
tors. eta vs tors. theta energy: -16.409
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -446.924824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.924824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.924824 (E_RNA)
where:
Base-Base interactions energy: -259.434
where: short stacking energy: -107.036
Base-Backbone interact. energy: -0.906
local terms energy: -114.584604
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -18.648
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -30.935
Dist. restrs. and SS energy: -72.000 (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: 26
Temperature: 0.950000
Total energy: -439.793772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.793772 (E_RNA)
where:
Base-Base interactions energy: -253.007
where: short stacking energy: -101.977
Base-Backbone interact. energy: 1.707
local terms energy: -98.494013
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -13.420
flat angles C4'-P-C4' energy: -25.494
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -25.273
Dist. restrs. and SS energy: -90.000 (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: 26
Temperature: 1.000000
Total energy: -410.854984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.854984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.654984 (E_RNA)
where:
Base-Base interactions energy: -232.757
where: short stacking energy: -97.285
Base-Backbone interact. energy: 0.677
local terms energy: -108.575286
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -18.166
flat angles C4'-P-C4' energy: -25.566
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -26.097
Dist. restrs. and SS energy: -70.200 (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: 26
Temperature: 1.050000
Total energy: -416.268354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.268354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.068354 (E_RNA)
where:
Base-Base interactions energy: -237.545
where: short stacking energy: -89.978
Base-Backbone interact. energy: -1.020
local terms energy: -98.503871
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -15.056
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -23.190
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -411.869878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.869878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.869878 (E_RNA)
where:
Base-Base interactions energy: -229.892
where: short stacking energy: -100.095
Base-Backbone interact. energy: -0.088
local terms energy: -109.889774
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -24.564
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -27.485
Dist. restrs. and SS energy: -72.000 (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: 26
Temperature: 1.150000
Total energy: -402.915422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.915422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.915422 (E_RNA)
where:
Base-Base interactions energy: -230.500
where: short stacking energy: -88.487
Base-Backbone interact. energy: -0.119
local terms energy: -100.296647
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -23.451
flat angles P-C4'-P energy: -15.086
tors. eta vs tors. theta energy: -21.916
Dist. restrs. and SS energy: -72.000 (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: 26
Temperature: 1.200000
Total energy: -379.684202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.684202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.484202 (E_RNA)
where:
Base-Base interactions energy: -216.502
where: short stacking energy: -84.321
Base-Backbone interact. energy: -0.007
local terms energy: -92.975372
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -21.212
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -19.409
Dist. restrs. and SS energy: -70.200 (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: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -364.202823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.202823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.402823 (E_RNA)
where:
Base-Base interactions energy: -203.004
where: short stacking energy: -82.311
Base-Backbone interact. energy: -0.193
local terms energy: -96.206246
where:
bonds (distance) C4'-P energy: -14.311
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -22.164
flat angles P-C4'-P energy: -17.032
tors. eta vs tors. theta energy: -20.903
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -366.537693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.537693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.137693 (E_RNA)
where:
Base-Base interactions energy: -213.375
where: short stacking energy: -79.131
Base-Backbone interact. energy: -0.130
local terms energy: -84.633288
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -10.193
flat angles C4'-P-C4' energy: -21.972
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -13.479
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -304.436643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.436643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.236643 (E_RNA)
where:
Base-Base interactions energy: -157.032
where: short stacking energy: -62.969
Base-Backbone interact. energy: 1.121
local terms energy: -87.325798
where:
bonds (distance) C4'-P energy: -16.188
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -15.359
Dist. restrs. and SS energy: -61.200 (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: 9
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -446.603140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.603140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.603140 (E_RNA)
where:
Base-Base interactions energy: -259.598
where: short stacking energy: -110.161
Base-Backbone interact. energy: -0.062
local terms energy: -114.943363
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -31.634
Dist. restrs. and SS energy: -72.000 (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: 27
Temperature: 0.950000
Total energy: -432.840972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.840972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.840972 (E_RNA)
where:
Base-Base interactions energy: -243.884
where: short stacking energy: -103.803
Base-Backbone interact. energy: -0.094
local terms energy: -116.862850
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -30.272
Dist. restrs. and SS energy: -72.000 (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: 27
Temperature: 1.000000
Total energy: -430.062614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.062614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.862614 (E_RNA)
where:
Base-Base interactions energy: -239.506
where: short stacking energy: -98.411
Base-Backbone interact. energy: -0.319
local terms energy: -102.037241
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -26.238
Dist. restrs. and SS energy: -88.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -425.849333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.849333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.049333 (E_RNA)
where:
Base-Base interactions energy: -239.967
where: short stacking energy: -98.502
Base-Backbone interact. energy: -0.248
local terms energy: -111.834719
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -22.218
flat angles C4'-P-C4' energy: -25.273
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -23.762
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -419.522011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.522011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.922011 (E_RNA)
where:
Base-Base interactions energy: -244.952
where: short stacking energy: -94.991
Base-Backbone interact. energy: -0.253
local terms energy: -98.717117
where:
bonds (distance) C4'-P energy: -22.539
bonds (distance) P-C4' energy: -12.266
flat angles C4'-P-C4' energy: -19.345
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -30.271
Dist. restrs. and SS energy: -75.600 (S_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: 27
Temperature: 1.150000
Total energy: -382.514111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.314111 (E_RNA)
where:
Base-Base interactions energy: -216.428
where: short stacking energy: -91.031
Base-Backbone interact. energy: -0.010
local terms energy: -95.875721
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -22.745
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -388.058297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.858297 (E_RNA)
where:
Base-Base interactions energy: -216.348
where: short stacking energy: -83.487
Base-Backbone interact. energy: -1.048
local terms energy: -100.462119
where:
bonds (distance) C4'-P energy: -20.684
bonds (distance) P-C4' energy: -21.377
flat angles C4'-P-C4' energy: -24.472
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -19.868
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -393.961006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.961006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.761006 (E_RNA)
where:
Base-Base interactions energy: -222.572
where: short stacking energy: -88.448
Base-Backbone interact. energy: -0.120
local terms energy: -101.069028
where:
bonds (distance) C4'-P energy: -21.173
bonds (distance) P-C4' energy: -23.475
flat angles C4'-P-C4' energy: -19.999
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -18.325
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -380.681747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.681747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.481747 (E_RNA)
where:
Base-Base interactions energy: -209.441
where: short stacking energy: -81.344
Base-Backbone interact. energy: -1.464
local terms energy: -99.576397
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -16.006
flat angles P-C4'-P energy: -13.625
tors. eta vs tors. theta energy: -22.991
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -299.852799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.652799 (E_RNA)
where:
Base-Base interactions energy: -160.209
where: short stacking energy: -64.958
Base-Backbone interact. energy: -1.224
local terms energy: -77.220122
where:
bonds (distance) C4'-P energy: -12.648
bonds (distance) P-C4' energy: -20.939
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -12.458
Dist. restrs. and SS energy: -61.200 (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: 4
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -442.685721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.685721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.685721 (E_RNA)
where:
Base-Base interactions energy: -253.216
where: short stacking energy: -111.051
Base-Backbone interact. energy: -0.087
local terms energy: -117.383413
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -22.783
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -30.775
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -429.917554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.917554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.717554 (E_RNA)
where:
Base-Base interactions energy: -250.424
where: short stacking energy: -100.737
Base-Backbone interact. energy: -0.501
local terms energy: -108.792816
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -26.979
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -433.506953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.306953 (E_RNA)
where:
Base-Base interactions energy: -239.065
where: short stacking energy: -98.259
Base-Backbone interact. energy: -0.335
local terms energy: -105.906457
where:
bonds (distance) C4'-P energy: -22.461
bonds (distance) P-C4' energy: -20.166
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -24.502
Dist. restrs. and SS energy: -88.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -427.840986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.840986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.240986 (E_RNA)
where:
Base-Base interactions energy: -252.660
where: short stacking energy: -102.037
Base-Backbone interact. energy: -0.172
local terms energy: -99.408110
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -21.349
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -28.449
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -432.446023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.446023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.446023 (E_RNA)
where:
Base-Base interactions energy: -251.250
where: short stacking energy: -106.428
Base-Backbone interact. energy: -0.087
local terms energy: -109.108718
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -18.072
flat angles P-C4'-P energy: -11.845
tors. eta vs tors. theta energy: -30.229
Dist. restrs. and SS energy: -72.000 (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: 28
Temperature: 1.150000
Total energy: -384.793077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.793077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.793077 (E_RNA)
where:
Base-Base interactions energy: -218.123
where: short stacking energy: -90.156
Base-Backbone interact. energy: -0.241
local terms energy: -94.429384
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -19.991
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -18.087
Dist. restrs. and SS energy: -72.000 (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: 28
Temperature: 1.200000
Total energy: -396.214443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.214443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.214443 (E_RNA)
where:
Base-Base interactions energy: -222.135
where: short stacking energy: -91.823
Base-Backbone interact. energy: -0.081
local terms energy: -101.998525
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -22.776
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -21.146
Dist. restrs. and SS energy: -72.000 (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: 28
Temperature: 1.250000
Total energy: -380.650660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.650660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.650660 (E_RNA)
where:
Base-Base interactions energy: -214.725
where: short stacking energy: -86.797
Base-Backbone interact. energy: -0.191
local terms energy: -93.735221
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -23.469
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -17.553
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -358.515118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.515118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.315118 (E_RNA)
where:
Base-Base interactions energy: -197.803
where: short stacking energy: -73.428
Base-Backbone interact. energy: -0.157
local terms energy: -90.354973
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -23.218
flat angles C4'-P-C4' energy: -21.299
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -14.739
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -305.056231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.056231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.056231 (E_RNA)
where:
Base-Base interactions energy: -159.769
where: short stacking energy: -68.183
Base-Backbone interact. energy: -0.757
local terms energy: -81.530300
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -20.858
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -13.625
Dist. restrs. and SS energy: -63.000 (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: 4
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -442.096163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.096163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.096163 (E_RNA)
where:
Base-Base interactions energy: -254.215
where: short stacking energy: -105.472
Base-Backbone interact. energy: -0.094
local terms energy: -115.787166
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -22.340
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -28.273
Dist. restrs. and SS energy: -72.000 (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: 29
Temperature: 0.950000
Total energy: -447.644434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.644434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.644434 (E_RNA)
where:
Base-Base interactions energy: -250.922
where: short stacking energy: -92.399
Base-Backbone interact. energy: 0.526
local terms energy: -107.248161
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -26.888
Dist. restrs. and SS energy: -90.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -435.892018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.892018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.892018 (E_RNA)
where:
Base-Base interactions energy: -254.640
where: short stacking energy: -107.341
Base-Backbone interact. energy: -0.355
local terms energy: -108.896944
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -20.442
flat angles C4'-P-C4' energy: -22.577
flat angles P-C4'-P energy: -15.778
tors. eta vs tors. theta energy: -26.958
Dist. restrs. and SS energy: -72.000 (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: 29
Temperature: 1.050000
Total energy: -437.939285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.939285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.739285 (E_RNA)
where:
Base-Base interactions energy: -245.491
where: short stacking energy: -108.005
Base-Backbone interact. energy: -0.399
local terms energy: -112.848851
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -23.884
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -31.353
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -419.555831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.555831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.955831 (E_RNA)
where:
Base-Base interactions energy: -238.125
where: short stacking energy: -98.509
Base-Backbone interact. energy: -1.189
local terms energy: -104.642117
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -25.831
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -395.171848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.171848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.171848 (E_RNA)
where:
Base-Base interactions energy: -220.369
where: short stacking energy: -92.016
Base-Backbone interact. energy: -0.699
local terms energy: -102.104341
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -24.635
flat angles C4'-P-C4' energy: -20.955
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -24.845
Dist. restrs. and SS energy: -72.000 (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: 29
Temperature: 1.200000
Total energy: -374.382437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.382437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.582437 (E_RNA)
where:
Base-Base interactions energy: -212.427
where: short stacking energy: -79.613
Base-Backbone interact. energy: -0.301
local terms energy: -87.854519
where:
bonds (distance) C4'-P energy: -21.098
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -372.120367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.120367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.520367 (E_RNA)
where:
Base-Base interactions energy: -205.273
where: short stacking energy: -82.552
Base-Backbone interact. energy: 0.462
local terms energy: -91.709149
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -20.629
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -15.452
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -365.651575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.651575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.651575 (E_RNA)
where:
Base-Base interactions energy: -209.825
where: short stacking energy: -83.708
Base-Backbone interact. energy: -0.165
local terms energy: -83.661901
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -15.818
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -17.179
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -316.585705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.585705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.985705 (E_RNA)
where:
Base-Base interactions energy: -169.367
where: short stacking energy: -79.065
Base-Backbone interact. energy: -0.715
local terms energy: -88.904102
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -12.083
tors. eta vs tors. theta energy: -19.548
Dist. restrs. and SS energy: -57.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -437.523977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.523977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.323977 (E_RNA)
where:
Base-Base interactions energy: -252.969
where: short stacking energy: -107.705
Base-Backbone interact. energy: -0.394
local terms energy: -113.960744
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -16.313
tors. eta vs tors. theta energy: -29.659
Dist. restrs. and SS energy: -70.200 (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: 30
Temperature: 0.950000
Total energy: -432.653755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.653755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.053755 (E_RNA)
where:
Base-Base interactions energy: -238.479
where: short stacking energy: -94.101
Base-Backbone interact. energy: 4.325
local terms energy: -113.899466
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -22.908
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -27.082
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -423.087291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.087291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.287291 (E_RNA)
where:
Base-Base interactions energy: -243.251
where: short stacking energy: -96.875
Base-Backbone interact. energy: -0.434
local terms energy: -105.602814
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -23.947
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -24.226
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -429.948152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.948152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.948152 (E_RNA)
where:
Base-Base interactions energy: -241.555
where: short stacking energy: -104.628
Base-Backbone interact. energy: -0.065
local terms energy: -116.327817
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -19.441
flat angles C4'-P-C4' energy: -22.057
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -33.728
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -403.158428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.158428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.958428 (E_RNA)
where:
Base-Base interactions energy: -234.476
where: short stacking energy: -97.988
Base-Backbone interact. energy: -0.220
local terms energy: -98.261571
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -22.592
flat angles C4'-P-C4' energy: -20.827
flat angles P-C4'-P energy: -11.525
tors. eta vs tors. theta energy: -23.109
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -388.475901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.475901 (E_RNA)
where:
Base-Base interactions energy: -220.000
where: short stacking energy: -89.952
Base-Backbone interact. energy: -0.291
local terms energy: -96.185093
where:
bonds (distance) C4'-P energy: -19.839
bonds (distance) P-C4' energy: -21.322
flat angles C4'-P-C4' energy: -20.037
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -20.893
Dist. restrs. and SS energy: -72.000 (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: 30
Temperature: 1.200000
Total energy: -398.778979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.978979 (E_RNA)
where:
Base-Base interactions energy: -228.323
where: short stacking energy: -99.469
Base-Backbone interact. energy: -0.397
local terms energy: -96.259649
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -24.353
flat angles P-C4'-P energy: -16.809
tors. eta vs tors. theta energy: -17.396
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -364.929135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.929135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.929135 (E_RNA)
where:
Base-Base interactions energy: -204.675
where: short stacking energy: -75.500
Base-Backbone interact. energy: -1.402
local terms energy: -86.852239
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -16.894
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -15.663
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -376.278497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.278497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.678497 (E_RNA)
where:
Base-Base interactions energy: -212.619
where: short stacking energy: -83.951
Base-Backbone interact. energy: -0.195
local terms energy: -96.864385
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -22.786
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -20.354
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -306.710871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.710871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.510871 (E_RNA)
where:
Base-Base interactions energy: -164.366
where: short stacking energy: -67.869
Base-Backbone interact. energy: -0.448
local terms energy: -71.696665
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -11.805
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -14.960
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -432.655105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.655105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.655105 (E_RNA)
where:
Base-Base interactions energy: -248.027
where: short stacking energy: -102.910
Base-Backbone interact. energy: -0.241
local terms energy: -112.387528
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -28.302
Dist. restrs. and SS energy: -72.000 (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: 31
Temperature: 0.950000
Total energy: -442.083613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.083613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.883613 (E_RNA)
where:
Base-Base interactions energy: -252.887
where: short stacking energy: -105.153
Base-Backbone interact. energy: -1.051
local terms energy: -108.946261
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -23.263
flat angles P-C4'-P energy: -14.182
tors. eta vs tors. theta energy: -30.310
Dist. restrs. and SS energy: -79.200 (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: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -442.443920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.443920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.043920 (E_RNA)
where:
Base-Base interactions energy: -246.466
where: short stacking energy: -98.917
Base-Backbone interact. energy: -0.609
local terms energy: -108.968565
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -24.274
flat angles P-C4'-P energy: -13.070
tors. eta vs tors. theta energy: -23.426
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -416.634415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.634415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.434415 (E_RNA)
where:
Base-Base interactions energy: -236.323
where: short stacking energy: -106.514
Base-Backbone interact. energy: -0.259
local terms energy: -109.852141
where:
bonds (distance) C4'-P energy: -16.854
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -26.373
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -30.867
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -415.193655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.193655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.793655 (E_RNA)
where:
Base-Base interactions energy: -246.404
where: short stacking energy: -102.518
Base-Backbone interact. energy: -0.369
local terms energy: -100.020756
where:
bonds (distance) C4'-P energy: -12.752
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -23.918
flat angles P-C4'-P energy: -11.233
tors. eta vs tors. theta energy: -29.861
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -390.408158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.408158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.208158 (E_RNA)
where:
Base-Base interactions energy: -219.165
where: short stacking energy: -88.097
Base-Backbone interact. energy: -0.518
local terms energy: -100.524824
where:
bonds (distance) C4'-P energy: -21.163
bonds (distance) P-C4' energy: -21.698
flat angles C4'-P-C4' energy: -23.340
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -21.608
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -382.226313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.226313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.426313 (E_RNA)
where:
Base-Base interactions energy: -216.812
where: short stacking energy: -82.799
Base-Backbone interact. energy: -0.051
local terms energy: -91.563394
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -19.687
flat angles C4'-P-C4' energy: -20.274
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -20.799
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -362.260446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.260446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.260446 (E_RNA)
where:
Base-Base interactions energy: -198.890
where: short stacking energy: -74.214
Base-Backbone interact. energy: -0.156
local terms energy: -91.214613
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -21.249
flat angles P-C4'-P energy: -11.845
tors. eta vs tors. theta energy: -18.475
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -364.238119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.238119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.238119 (E_RNA)
where:
Base-Base interactions energy: -194.925
where: short stacking energy: -83.915
Base-Backbone interact. energy: -0.060
local terms energy: -97.253685
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -20.812
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -21.464
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -274.800153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.800153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.400153 (E_RNA)
where:
Base-Base interactions energy: -142.986
where: short stacking energy: -56.298
Base-Backbone interact. energy: 1.436
local terms energy: -73.850007
where:
bonds (distance) C4'-P energy: -11.956
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -21.944
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -4.633
Dist. restrs. and SS energy: -59.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -448.457981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.457981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.857981 (E_RNA)
where:
Base-Base interactions energy: -254.781
where: short stacking energy: -111.325
Base-Backbone interact. energy: -0.296
local terms energy: -117.780028
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -27.954
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -441.894048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.094048 (E_RNA)
where:
Base-Base interactions energy: -248.592
where: short stacking energy: -100.240
Base-Backbone interact. energy: -0.462
local terms energy: -119.039648
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -23.933
flat angles P-C4'-P energy: -13.772
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: -73.800 (S_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: 1.000000
Total energy: -439.399889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.399889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.799889 (E_RNA)
where:
Base-Base interactions energy: -252.041
where: short stacking energy: -94.525
Base-Backbone interact. energy: -0.443
local terms energy: -102.316051
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -21.451
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -21.751
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -421.663085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.663085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.663085 (E_RNA)
where:
Base-Base interactions energy: -239.451
where: short stacking energy: -104.182
Base-Backbone interact. energy: -0.235
local terms energy: -109.976689
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -24.849
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -29.454
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -418.042889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.042889 (E_RNA)
where:
Base-Base interactions energy: -231.185
where: short stacking energy: -92.095
Base-Backbone interact. energy: -0.104
local terms energy: -114.753782
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -29.105
Dist. restrs. and SS energy: -72.000 (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: 32
Temperature: 1.150000
Total energy: -400.571633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.571633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.571633 (E_RNA)
where:
Base-Base interactions energy: -228.031
where: short stacking energy: -86.514
Base-Backbone interact. energy: -0.393
local terms energy: -100.147511
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -19.867
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -21.918
Dist. restrs. and SS energy: -72.000 (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: 32
Temperature: 1.200000
Total energy: -366.586927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.586927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.186927 (E_RNA)
where:
Base-Base interactions energy: -214.963
where: short stacking energy: -85.123
Base-Backbone interact. energy: -0.167
local terms energy: -83.057006
where:
bonds (distance) C4'-P energy: -17.710
bonds (distance) P-C4' energy: -22.246
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -16.809
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -381.272109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.272109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.272109 (E_RNA)
where:
Base-Base interactions energy: -206.799
where: short stacking energy: -88.058
Base-Backbone interact. energy: -0.115
local terms energy: -102.358004
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -24.206
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -25.228
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -378.783586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.783586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.783586 (E_RNA)
where:
Base-Base interactions energy: -221.761
where: short stacking energy: -94.646
Base-Backbone interact. energy: -0.420
local terms energy: -84.603341
where:
bonds (distance) C4'-P energy: -15.935
bonds (distance) P-C4' energy: -11.410
flat angles C4'-P-C4' energy: -19.313
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -25.760
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -333.347999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.347999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.747999 (E_RNA)
where:
Base-Base interactions energy: -189.650
where: short stacking energy: -75.864
Base-Backbone interact. energy: 2.472
local terms energy: -79.570318
where:
bonds (distance) C4'-P energy: -18.179
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -9.807
tors. eta vs tors. theta energy: -14.191
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -444.844929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.844929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.844929 (E_RNA)
where:
Base-Base interactions energy: -258.045
where: short stacking energy: -103.554
Base-Backbone interact. energy: -0.735
local terms energy: -114.064940
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -17.789
flat angles C4'-P-C4' energy: -24.724
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -30.769
Dist. restrs. and SS energy: -72.000 (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: 33
Temperature: 0.950000
Total energy: -437.437595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.837595 (E_RNA)
where:
Base-Base interactions energy: -244.994
where: short stacking energy: -102.858
Base-Backbone interact. energy: -0.244
local terms energy: -116.599951
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -24.228
flat angles P-C4'-P energy: -12.776
tors. eta vs tors. theta energy: -30.739
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -433.441315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.241315 (E_RNA)
where:
Base-Base interactions energy: -234.258
where: short stacking energy: -92.993
Base-Backbone interact. energy: -0.442
local terms energy: -110.541474
where:
bonds (distance) C4'-P energy: -19.014
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -25.028
flat angles P-C4'-P energy: -17.434
tors. eta vs tors. theta energy: -24.011
Dist. restrs. and SS energy: -88.200 (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: 9
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -431.816457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.816457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.216457 (E_RNA)
where:
Base-Base interactions energy: -244.391
where: short stacking energy: -110.047
Base-Backbone interact. energy: -0.436
local terms energy: -111.388788
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -22.679
flat angles C4'-P-C4' energy: -21.130
flat angles P-C4'-P energy: -13.187
tors. eta vs tors. theta energy: -31.039
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -408.858586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.858586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.858586 (E_RNA)
where:
Base-Base interactions energy: -234.531
where: short stacking energy: -101.477
Base-Backbone interact. energy: -0.102
local terms energy: -102.225694
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -21.615
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -27.680
Dist. restrs. and SS energy: -72.000 (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: 33
Temperature: 1.150000
Total energy: -379.113408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.113408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.313408 (E_RNA)
where:
Base-Base interactions energy: -212.014
where: short stacking energy: -78.887
Base-Backbone interact. energy: -0.834
local terms energy: -92.465358
where:
bonds (distance) C4'-P energy: -17.939
bonds (distance) P-C4' energy: -22.189
flat angles C4'-P-C4' energy: -22.701
flat angles P-C4'-P energy: -12.948
tors. eta vs tors. theta energy: -16.688
Dist. restrs. and SS energy: -73.800 (S_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: 33
Temperature: 1.200000
Total energy: -374.791000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.791000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.791000 (E_RNA)
where:
Base-Base interactions energy: -210.435
where: short stacking energy: -89.812
Base-Backbone interact. energy: -0.317
local terms energy: -92.039186
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -15.208
flat angles P-C4'-P energy: -10.767
tors. eta vs tors. theta energy: -21.121
Dist. restrs. and SS energy: -72.000 (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: 33
Temperature: 1.250000
Total energy: -392.423744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.423744 (E_RNA)
where:
Base-Base interactions energy: -222.532
where: short stacking energy: -94.382
Base-Backbone interact. energy: -0.128
local terms energy: -97.763620
where:
bonds (distance) C4'-P energy: -14.916
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -23.561
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -368.904833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.904833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.504833 (E_RNA)
where:
Base-Base interactions energy: -218.481
where: short stacking energy: -81.117
Base-Backbone interact. energy: -1.153
local terms energy: -80.870838
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -21.490
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -356.143019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.143019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.143019 (E_RNA)
where:
Base-Base interactions energy: -208.961
where: short stacking energy: -78.441
Base-Backbone interact. energy: -0.781
local terms energy: -74.400569
where:
bonds (distance) C4'-P energy: -20.443
bonds (distance) P-C4' energy: -20.028
flat angles C4'-P-C4' energy: -17.237
flat angles P-C4'-P energy: -2.207
tors. eta vs tors. theta energy: -14.485
Dist. restrs. and SS energy: -72.000 (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: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -444.383695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.383695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.383695 (E_RNA)
where:
Base-Base interactions energy: -257.274
where: short stacking energy: -107.944
Base-Backbone interact. energy: -0.022
local terms energy: -115.087941
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -21.882
flat angles P-C4'-P energy: -15.345
tors. eta vs tors. theta energy: -33.617
Dist. restrs. and SS energy: -72.000 (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: 34
Temperature: 0.950000
Total energy: -444.103695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.103695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.703695 (E_RNA)
where:
Base-Base interactions energy: -248.384
where: short stacking energy: -107.122
Base-Backbone interact. energy: -0.249
local terms energy: -118.070830
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -22.944
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -33.119
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -434.416227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.416227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.816227 (E_RNA)
where:
Base-Base interactions energy: -260.316
where: short stacking energy: -114.493
Base-Backbone interact. energy: -0.351
local terms energy: -98.149013
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -17.221
flat angles C4'-P-C4' energy: -21.940
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -31.565
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -426.693494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.693494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.293494 (E_RNA)
where:
Base-Base interactions energy: -238.970
where: short stacking energy: -102.071
Base-Backbone interact. energy: -0.197
local terms energy: -101.126707
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -15.211
tors. eta vs tors. theta energy: -25.542
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -403.122981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.122981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.322981 (E_RNA)
where:
Base-Base interactions energy: -222.889
where: short stacking energy: -86.738
Base-Backbone interact. energy: -0.415
local terms energy: -106.019291
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -24.169
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -403.636969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.436969 (E_RNA)
where:
Base-Base interactions energy: -228.331
where: short stacking energy: -97.123
Base-Backbone interact. energy: -0.665
local terms energy: -104.440704
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -26.278
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -394.481373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.481373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.681373 (E_RNA)
where:
Base-Base interactions energy: -224.608
where: short stacking energy: -93.665
Base-Backbone interact. energy: -0.195
local terms energy: -95.878341
where:
bonds (distance) C4'-P energy: -13.463
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -20.679
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -25.026
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -372.282791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.282791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.282791 (E_RNA)
where:
Base-Base interactions energy: -207.337
where: short stacking energy: -81.405
Base-Backbone interact. energy: -0.033
local terms energy: -92.913245
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -22.803
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -17.629
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -379.762427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.762427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.162427 (E_RNA)
where:
Base-Base interactions energy: -215.862
where: short stacking energy: -82.266
Base-Backbone interact. energy: -0.118
local terms energy: -88.181863
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -20.840
flat angles P-C4'-P energy: -9.987
tors. eta vs tors. theta energy: -21.341
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -356.579524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.379524 (E_RNA)
where:
Base-Base interactions energy: -199.545
where: short stacking energy: -75.659
Base-Backbone interact. energy: -0.848
local terms energy: -85.986496
where:
bonds (distance) C4'-P energy: -14.847
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -18.028
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -438.910445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.910445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.910445 (E_RNA)
where:
Base-Base interactions energy: -252.946
where: short stacking energy: -108.146
Base-Backbone interact. energy: -0.128
local terms energy: -113.836891
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -29.732
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -441.990005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.990005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.790005 (E_RNA)
where:
Base-Base interactions energy: -252.584
where: short stacking energy: -110.181
Base-Backbone interact. energy: -0.607
local terms energy: -109.598949
where:
bonds (distance) C4'-P energy: -15.753
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -28.993
Dist. restrs. and SS energy: -79.200 (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: 8
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -432.702077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.702077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.902077 (E_RNA)
where:
Base-Base interactions energy: -244.392
where: short stacking energy: -105.939
Base-Backbone interact. energy: -0.362
local terms energy: -114.148729
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -27.677
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -417.602107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.602107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.802107 (E_RNA)
where:
Base-Base interactions energy: -237.421
where: short stacking energy: -90.439
Base-Backbone interact. energy: -0.272
local terms energy: -106.108598
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -24.644
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -26.431
Dist. restrs. and SS energy: -73.800 (S_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: 35
Temperature: 1.100000
Total energy: -416.312680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.312680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.912680 (E_RNA)
where:
Base-Base interactions energy: -238.710
where: short stacking energy: -85.207
Base-Backbone interact. energy: -0.591
local terms energy: -90.611520
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -19.814
flat angles P-C4'-P energy: -12.920
tors. eta vs tors. theta energy: -19.620
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -391.620566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.620566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.620566 (E_RNA)
where:
Base-Base interactions energy: -222.473
where: short stacking energy: -89.426
Base-Backbone interact. energy: -0.162
local terms energy: -96.985630
where:
bonds (distance) C4'-P energy: -16.171
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -23.580
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -22.529
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -390.154019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.154019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.954019 (E_RNA)
where:
Base-Base interactions energy: -224.724
where: short stacking energy: -84.962
Base-Backbone interact. energy: -1.151
local terms energy: -94.079110
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -17.911
flat angles C4'-P-C4' energy: -20.219
flat angles P-C4'-P energy: -10.343
tors. eta vs tors. theta energy: -23.493
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -384.216565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.216565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.216565 (E_RNA)
where:
Base-Base interactions energy: -211.992
where: short stacking energy: -80.909
Base-Backbone interact. energy: -0.513
local terms energy: -99.711740
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -24.413
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -15.717
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -359.077790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.077790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.077790 (E_RNA)
where:
Base-Base interactions energy: -208.806
where: short stacking energy: -80.560
Base-Backbone interact. energy: -0.545
local terms energy: -77.726918
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -19.135
flat angles C4'-P-C4' energy: -18.579
flat angles P-C4'-P energy: -5.039
tors. eta vs tors. theta energy: -15.461
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -370.694559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.694559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.094559 (E_RNA)
where:
Base-Base interactions energy: -210.976
where: short stacking energy: -86.097
Base-Backbone interact. energy: -0.683
local terms energy: -92.435702
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -11.947
flat angles C4'-P-C4' energy: -21.482
flat angles P-C4'-P energy: -13.393
tors. eta vs tors. theta energy: -24.224
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -446.053304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.053304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.853304 (E_RNA)
where:
Base-Base interactions energy: -253.074
where: short stacking energy: -109.924
Base-Backbone interact. energy: 0.577
local terms energy: -114.355660
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -25.981
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -27.452
Dist. restrs. and SS energy: -79.200 (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: 4
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -431.887043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.887043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.087043 (E_RNA)
where:
Base-Base interactions energy: -245.867
where: short stacking energy: -102.987
Base-Backbone interact. energy: -0.160
local terms energy: -112.059538
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -25.502
flat angles P-C4'-P energy: -14.078
tors. eta vs tors. theta energy: -26.908
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -427.749497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.749497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.949497 (E_RNA)
where:
Base-Base interactions energy: -256.811
where: short stacking energy: -109.462
Base-Backbone interact. energy: -0.703
local terms energy: -96.435632
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -22.209
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -25.630
Dist. restrs. and SS energy: -73.800 (S_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: 36
Temperature: 1.050000
Total energy: -430.043531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.043531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.043531 (E_RNA)
where:
Base-Base interactions energy: -243.960
where: short stacking energy: -108.196
Base-Backbone interact. energy: -0.641
local terms energy: -113.442351
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -23.698
flat angles C4'-P-C4' energy: -23.174
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -33.202
Dist. restrs. and SS energy: -72.000 (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: 36
Temperature: 1.100000
Total energy: -413.252863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.252863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.652863 (E_RNA)
where:
Base-Base interactions energy: -230.571
where: short stacking energy: -87.840
Base-Backbone interact. energy: -1.462
local terms energy: -96.619271
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -21.223
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -18.340
tors. eta vs tors. theta energy: -22.973
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -398.037540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.037540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.637540 (E_RNA)
where:
Base-Base interactions energy: -233.192
where: short stacking energy: -96.542
Base-Backbone interact. energy: -0.157
local terms energy: -96.288876
where:
bonds (distance) C4'-P energy: -17.636
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -21.853
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -364.203709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.203709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.403709 (E_RNA)
where:
Base-Base interactions energy: -202.626
where: short stacking energy: -75.873
Base-Backbone interact. energy: 2.809
local terms energy: -90.586812
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -22.662
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -14.769
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -378.205365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.205365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.405365 (E_RNA)
where:
Base-Base interactions energy: -218.659
where: short stacking energy: -86.371
Base-Backbone interact. energy: -0.331
local terms energy: -85.414968
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -16.529
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -368.564088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.564088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.364088 (E_RNA)
where:
Base-Base interactions energy: -214.381
where: short stacking energy: -85.657
Base-Backbone interact. energy: -0.009
local terms energy: -83.973644
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -13.024
flat angles C4'-P-C4' energy: -24.756
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -19.907
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -355.486655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.486655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.086655 (E_RNA)
where:
Base-Base interactions energy: -206.628
where: short stacking energy: -79.246
Base-Backbone interact. energy: -0.383
local terms energy: -80.075884
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -18.400
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -14.816
Dist. restrs. and SS energy: -68.400 (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: 9
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -448.316100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.316100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.116100 (E_RNA)
where:
Base-Base interactions energy: -258.351
where: short stacking energy: -109.191
Base-Backbone interact. energy: -0.495
local terms energy: -110.269676
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -23.320
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -30.157
Dist. restrs. and SS energy: -79.200 (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: 2
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -420.491645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.491645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.491645 (E_RNA)
where:
Base-Base interactions energy: -247.365
where: short stacking energy: -102.341
Base-Backbone interact. energy: -0.809
local terms energy: -100.318230
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -21.268
flat angles P-C4'-P energy: -15.589
tors. eta vs tors. theta energy: -21.783
Dist. restrs. and SS energy: -72.000 (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: 37
Temperature: 1.000000
Total energy: -439.468916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.668916 (E_RNA)
where:
Base-Base interactions energy: -246.845
where: short stacking energy: -110.434
Base-Backbone interact. energy: -0.072
local terms energy: -118.751426
where:
bonds (distance) C4'-P energy: -18.211
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -23.661
flat angles P-C4'-P energy: -16.961
tors. eta vs tors. theta energy: -33.181
Dist. restrs. and SS energy: -73.800 (S_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: 37
Temperature: 1.050000
Total energy: -411.218409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.218409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.218409 (E_RNA)
where:
Base-Base interactions energy: -231.225
where: short stacking energy: -82.976
Base-Backbone interact. energy: -0.029
local terms energy: -98.964222
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -23.163
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -23.972
Dist. restrs. and SS energy: -81.000 (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: 37
Temperature: 1.100000
Total energy: -412.736115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.736115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.736115 (E_RNA)
where:
Base-Base interactions energy: -238.417
where: short stacking energy: -102.949
Base-Backbone interact. energy: -0.141
local terms energy: -102.178124
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -21.666
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -28.562
Dist. restrs. and SS energy: -72.000 (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: 37
Temperature: 1.150000
Total energy: -390.091203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.091203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.091203 (E_RNA)
where:
Base-Base interactions energy: -221.782
where: short stacking energy: -90.678
Base-Backbone interact. energy: 0.947
local terms energy: -97.257053
where:
bonds (distance) C4'-P energy: -19.425
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -21.778
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -19.309
Dist. restrs. and SS energy: -72.000 (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: 37
Temperature: 1.200000
Total energy: -409.952522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.952522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.952522 (E_RNA)
where:
Base-Base interactions energy: -241.163
where: short stacking energy: -99.071
Base-Backbone interact. energy: -0.811
local terms energy: -95.979182
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -15.828
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -25.485
Dist. restrs. and SS energy: -72.000 (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: 37
Temperature: 1.250000
Total energy: -381.030014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.030014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.030014 (E_RNA)
where:
Base-Base interactions energy: -218.888
where: short stacking energy: -82.392
Base-Backbone interact. energy: -0.097
local terms energy: -90.045062
where:
bonds (distance) C4'-P energy: -18.464
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -20.396
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -385.923647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.923647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.123647 (E_RNA)
where:
Base-Base interactions energy: -211.333
where: short stacking energy: -78.279
Base-Backbone interact. energy: -0.237
local terms energy: -100.553879
where:
bonds (distance) C4'-P energy: -21.919
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -22.804
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -20.830
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -357.111712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.111712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.911712 (E_RNA)
where:
Base-Base interactions energy: -204.328
where: short stacking energy: -74.281
Base-Backbone interact. energy: -0.340
local terms energy: -82.244125
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -21.327
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -15.879
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -448.672241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.672241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.272241 (E_RNA)
where:
Base-Base interactions energy: -253.668
where: short stacking energy: -106.749
Base-Backbone interact. energy: -0.418
local terms energy: -117.186547
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -24.083
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -31.716
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -417.848607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.848607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.848607 (E_RNA)
where:
Base-Base interactions energy: -236.401
where: short stacking energy: -103.989
Base-Backbone interact. energy: -0.829
local terms energy: -108.618470
where:
bonds (distance) C4'-P energy: -22.473
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -27.271
Dist. restrs. and SS energy: -72.000 (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: 38
Temperature: 1.000000
Total energy: -435.108576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.108576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.108576 (E_RNA)
where:
Base-Base interactions energy: -247.211
where: short stacking energy: -107.421
Base-Backbone interact. energy: -0.119
local terms energy: -115.779096
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -23.816
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: -72.000 (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: 38
Temperature: 1.050000
Total energy: -439.167226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.167226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.767226 (E_RNA)
where:
Base-Base interactions energy: -242.269
where: short stacking energy: -89.482
Base-Backbone interact. energy: -0.660
local terms energy: -109.837864
where:
bonds (distance) C4'-P energy: -19.273
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -23.748
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -23.557
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -426.030320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.030320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.830320 (E_RNA)
where:
Base-Base interactions energy: -242.087
where: short stacking energy: -101.740
Base-Backbone interact. energy: -0.134
local terms energy: -113.609010
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -30.660
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -378.631808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.431808 (E_RNA)
where:
Base-Base interactions energy: -221.102
where: short stacking energy: -86.723
Base-Backbone interact. energy: 0.111
local terms energy: -87.440395
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -21.682
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -19.437
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -391.233157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.233157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.233157 (E_RNA)
where:
Base-Base interactions energy: -213.548
where: short stacking energy: -84.470
Base-Backbone interact. energy: -0.801
local terms energy: -104.884194
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -21.937
Dist. restrs. and SS energy: -72.000 (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: 38
Temperature: 1.250000
Total energy: -392.216309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.016309 (E_RNA)
where:
Base-Base interactions energy: -218.965
where: short stacking energy: -94.930
Base-Backbone interact. energy: -0.456
local terms energy: -102.595508
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -24.645
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -23.499
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -370.225019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.225019 (E_RNA)
where:
Base-Base interactions energy: -209.406
where: short stacking energy: -83.891
Base-Backbone interact. energy: -0.137
local terms energy: -88.681772
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -7.290
tors. eta vs tors. theta energy: -17.767
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -384.480691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.480691 (E_RNA)
where:
Base-Base interactions energy: -220.410
where: short stacking energy: -85.991
Base-Backbone interact. energy: -0.204
local terms energy: -91.866403
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -19.459
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -18.261
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -448.020415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.020415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.820415 (E_RNA)
where:
Base-Base interactions energy: -256.952
where: short stacking energy: -106.237
Base-Backbone interact. energy: -0.350
local terms energy: -111.518712
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -22.039
flat angles P-C4'-P energy: -16.720
tors. eta vs tors. theta energy: -26.405
Dist. restrs. and SS energy: -79.200 (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: 4
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -440.239421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.239421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.039421 (E_RNA)
where:
Base-Base interactions energy: -254.706
where: short stacking energy: -104.785
Base-Backbone interact. energy: -0.007
local terms energy: -115.326611
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -23.659
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -31.696
Dist. restrs. and SS energy: -70.200 (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: 2
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -412.542638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.542638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.542638 (E_RNA)
where:
Base-Base interactions energy: -234.791
where: short stacking energy: -97.925
Base-Backbone interact. energy: -0.755
local terms energy: -104.996252
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -26.543
Dist. restrs. and SS energy: -72.000 (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: 39
Temperature: 1.050000
Total energy: -420.611245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.611245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.611245 (E_RNA)
where:
Base-Base interactions energy: -239.994
where: short stacking energy: -91.399
Base-Backbone interact. energy: -0.245
local terms energy: -99.371927
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -17.745
flat angles C4'-P-C4' energy: -22.207
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -20.464
Dist. restrs. and SS energy: -81.000 (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: 39
Temperature: 1.100000
Total energy: -419.336820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.336820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.936820 (E_RNA)
where:
Base-Base interactions energy: -238.276
where: short stacking energy: -98.754
Base-Backbone interact. energy: -0.414
local terms energy: -112.247178
where:
bonds (distance) C4'-P energy: -22.898
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -22.582
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -28.522
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -409.366338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.366338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.166338 (E_RNA)
where:
Base-Base interactions energy: -225.374
where: short stacking energy: -91.378
Base-Backbone interact. energy: -0.001
local terms energy: -113.791730
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -29.533
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -389.228479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.228479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.428479 (E_RNA)
where:
Base-Base interactions energy: -218.385
where: short stacking energy: -87.454
Base-Backbone interact. energy: 0.544
local terms energy: -97.587385
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -22.001
flat angles C4'-P-C4' energy: -21.447
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -27.703
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -361.708871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.708871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.508871 (E_RNA)
where:
Base-Base interactions energy: -209.014
where: short stacking energy: -83.713
Base-Backbone interact. energy: 0.053
local terms energy: -82.548399
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: -18.561
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -375.408613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.408613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.408613 (E_RNA)
where:
Base-Base interactions energy: -212.758
where: short stacking energy: -88.754
Base-Backbone interact. energy: -0.275
local terms energy: -90.375926
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -20.253
flat angles P-C4'-P energy: -7.265
tors. eta vs tors. theta energy: -25.771
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -368.653873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.653873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.453873 (E_RNA)
where:
Base-Base interactions energy: -208.080
where: short stacking energy: -74.435
Base-Backbone interact. energy: -0.619
local terms energy: -89.754795
where:
bonds (distance) C4'-P energy: -14.614
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -22.530
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -18.541
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -445.534971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.534971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.334971 (E_RNA)
where:
Base-Base interactions energy: -255.817
where: short stacking energy: -105.739
Base-Backbone interact. energy: 0.577
local terms energy: -111.095684
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -22.546
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -24.647
Dist. restrs. and SS energy: -79.200 (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: 4
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -442.859614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.859614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.859614 (E_RNA)
where:
Base-Base interactions energy: -254.626
where: short stacking energy: -114.599
Base-Backbone interact. energy: -0.006
local terms energy: -116.228081
where:
bonds (distance) C4'-P energy: -20.133
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -25.072
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -30.970
Dist. restrs. and SS energy: -72.000 (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: 40
Temperature: 1.000000
Total energy: -429.879001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.879001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.479001 (E_RNA)
where:
Base-Base interactions energy: -242.426
where: short stacking energy: -95.080
Base-Backbone interact. energy: -0.315
local terms energy: -100.737937
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -23.678
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -24.821
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -418.990395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.990395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.190395 (E_RNA)
where:
Base-Base interactions energy: -236.234
where: short stacking energy: -95.553
Base-Backbone interact. energy: -0.068
local terms energy: -108.888205
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -25.030
flat angles P-C4'-P energy: -14.204
tors. eta vs tors. theta energy: -24.692
Dist. restrs. and SS energy: -73.800 (S_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: 40
Temperature: 1.100000
Total energy: -415.637256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.637256 (E_RNA)
where:
Base-Base interactions energy: -237.973
where: short stacking energy: -106.762
Base-Backbone interact. energy: -0.559
local terms energy: -105.105417
where:
bonds (distance) C4'-P energy: -16.088
bonds (distance) P-C4' energy: -23.873
flat angles C4'-P-C4' energy: -14.722
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -32.864
Dist. restrs. and SS energy: -72.000 (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: 40
Temperature: 1.150000
Total energy: -415.549626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.549626 (E_RNA)
where:
Base-Base interactions energy: -239.261
where: short stacking energy: -93.708
Base-Backbone interact. energy: -0.254
local terms energy: -104.034100
where:
bonds (distance) C4'-P energy: -17.616
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -18.600
flat angles P-C4'-P energy: -12.632
tors. eta vs tors. theta energy: -28.309
Dist. restrs. and SS energy: -72.000 (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: 40
Temperature: 1.200000
Total energy: -406.755242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.755242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.755242 (E_RNA)
where:
Base-Base interactions energy: -239.742
where: short stacking energy: -99.418
Base-Backbone interact. energy: -0.303
local terms energy: -94.710473
where:
bonds (distance) C4'-P energy: -11.779
bonds (distance) P-C4' energy: -18.545
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -24.067
Dist. restrs. and SS energy: -72.000 (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: 40
Temperature: 1.250000
Total energy: -365.789184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.789184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.789184 (E_RNA)
where:
Base-Base interactions energy: -207.042
where: short stacking energy: -84.100
Base-Backbone interact. energy: -0.100
local terms energy: -86.647813
where:
bonds (distance) C4'-P energy: -15.740
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -18.736
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -391.418436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.418436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.618436 (E_RNA)
where:
Base-Base interactions energy: -218.036
where: short stacking energy: -78.275
Base-Backbone interact. energy: -0.061
local terms energy: -99.521658
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -24.095
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -24.425
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -389.017901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.817901 (E_RNA)
where:
Base-Base interactions energy: -225.790
where: short stacking energy: -95.536
Base-Backbone interact. energy: 0.157
local terms energy: -93.185109
where:
bonds (distance) C4'-P energy: -19.180
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -15.199
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -25.917
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -455.145474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.145474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.945474 (E_RNA)
where:
Base-Base interactions energy: -258.904
where: short stacking energy: -110.642
Base-Backbone interact. energy: -0.731
local terms energy: -116.310011
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -24.954
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -31.346
Dist. restrs. and SS energy: -79.200 (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: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -442.393217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.393217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.393217 (E_RNA)
where:
Base-Base interactions energy: -264.880
where: short stacking energy: -115.302
Base-Backbone interact. energy: -0.325
local terms energy: -105.187841
where:
bonds (distance) C4'-P energy: -11.794
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -24.273
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -30.934
Dist. restrs. and SS energy: -72.000 (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: 41
Temperature: 1.000000
Total energy: -433.522706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.522706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.322706 (E_RNA)
where:
Base-Base interactions energy: -244.275
where: short stacking energy: -94.792
Base-Backbone interact. energy: -0.442
local terms energy: -100.606047
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -16.933
flat angles C4'-P-C4' energy: -25.171
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -23.781
Dist. restrs. and SS energy: -88.200 (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: 2
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -420.680875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.680875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.480875 (E_RNA)
where:
Base-Base interactions energy: -241.844
where: short stacking energy: -104.195
Base-Backbone interact. energy: -0.240
local terms energy: -108.397260
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -25.219
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -416.922016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.922016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.722016 (E_RNA)
where:
Base-Base interactions energy: -234.002
where: short stacking energy: -99.518
Base-Backbone interact. energy: -0.098
local terms energy: -112.622050
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -22.266
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -30.746
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -415.264618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.264618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.264618 (E_RNA)
where:
Base-Base interactions energy: -240.835
where: short stacking energy: -98.900
Base-Backbone interact. energy: -0.360
local terms energy: -102.069541
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -22.650
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -29.742
Dist. restrs. and SS energy: -72.000 (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: 41
Temperature: 1.200000
Total energy: -415.191741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.191741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.991741 (E_RNA)
where:
Base-Base interactions energy: -232.950
where: short stacking energy: -94.273
Base-Backbone interact. energy: -0.026
local terms energy: -112.015288
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -25.894
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -382.645740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.645740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.445740 (E_RNA)
where:
Base-Base interactions energy: -218.600
where: short stacking energy: -84.983
Base-Backbone interact. energy: -0.052
local terms energy: -93.793573
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -19.646
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -23.248
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -375.159812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.159812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.159812 (E_RNA)
where:
Base-Base interactions energy: -206.900
where: short stacking energy: -79.287
Base-Backbone interact. energy: -0.342
local terms energy: -95.918020
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -24.635
flat angles C4'-P-C4' energy: -22.191
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -17.352
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -395.044207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.044207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.844207 (E_RNA)
where:
Base-Base interactions energy: -222.224
where: short stacking energy: -94.298
Base-Backbone interact. energy: -0.247
local terms energy: -102.373533
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -22.184
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -24.931
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -450.304358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.304358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.704358 (E_RNA)
where:
Base-Base interactions energy: -251.597
where: short stacking energy: -105.075
Base-Backbone interact. energy: -1.624
local terms energy: -121.483352
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -29.428
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -443.775830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.775830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.175830 (E_RNA)
where:
Base-Base interactions energy: -254.938
where: short stacking energy: -111.748
Base-Backbone interact. energy: -0.358
local terms energy: -112.879672
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -22.645
flat angles P-C4'-P energy: -13.552
tors. eta vs tors. theta energy: -31.257
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -439.417105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.217105 (E_RNA)
where:
Base-Base interactions energy: -258.110
where: short stacking energy: -108.119
Base-Backbone interact. energy: -0.045
local terms energy: -111.062180
where:
bonds (distance) C4'-P energy: -18.948
bonds (distance) P-C4' energy: -21.044
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -32.696
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -415.510971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.510971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.310971 (E_RNA)
where:
Base-Base interactions energy: -235.810
where: short stacking energy: -90.944
Base-Backbone interact. energy: -1.449
local terms energy: -99.051762
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -18.954
flat angles C4'-P-C4' energy: -20.146
flat angles P-C4'-P energy: -17.274
tors. eta vs tors. theta energy: -20.214
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -421.009839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.009839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.009839 (E_RNA)
where:
Base-Base interactions energy: -233.803
where: short stacking energy: -98.058
Base-Backbone interact. energy: -0.001
local terms energy: -115.205160
where:
bonds (distance) C4'-P energy: -23.884
bonds (distance) P-C4' energy: -21.186
flat angles C4'-P-C4' energy: -23.170
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -27.663
Dist. restrs. and SS energy: -72.000 (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: 42
Temperature: 1.150000
Total energy: -407.005441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.005441 (E_RNA)
where:
Base-Base interactions energy: -225.605
where: short stacking energy: -88.465
Base-Backbone interact. energy: -0.137
local terms energy: -109.262639
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -21.990
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -26.631
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -382.561173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.561173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.361173 (E_RNA)
where:
Base-Base interactions energy: -213.186
where: short stacking energy: -78.066
Base-Backbone interact. energy: 0.506
local terms energy: -90.681261
where:
bonds (distance) C4'-P energy: -17.033
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -22.278
Dist. restrs. and SS energy: -79.200 (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: 3
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -380.171932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.171932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.571932 (E_RNA)
where:
Base-Base interactions energy: -219.581
where: short stacking energy: -92.587
Base-Backbone interact. energy: 0.410
local terms energy: -85.401430
where:
bonds (distance) C4'-P energy: -15.371
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -13.864
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -23.267
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -378.098372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.098372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.698372 (E_RNA)
where:
Base-Base interactions energy: -213.683
where: short stacking energy: -89.476
Base-Backbone interact. energy: -0.165
local terms energy: -95.850014
where:
bonds (distance) C4'-P energy: -20.124
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -8.159
tors. eta vs tors. theta energy: -21.842
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -370.120896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.120896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.120896 (E_RNA)
where:
Base-Base interactions energy: -214.015
where: short stacking energy: -78.637
Base-Backbone interact. energy: -0.134
local terms energy: -83.972210
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -17.580
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -7.216
tors. eta vs tors. theta energy: -17.366
Dist. restrs. and SS energy: -72.000 (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: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -453.416432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.416432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.016432 (E_RNA)
where:
Base-Base interactions energy: -265.225
where: short stacking energy: -112.202
Base-Backbone interact. energy: -0.719
local terms energy: -110.072644
where:
bonds (distance) C4'-P energy: -19.414
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -21.569
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -28.382
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -434.553376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.553376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.553376 (E_RNA)
where:
Base-Base interactions energy: -254.943
where: short stacking energy: -102.149
Base-Backbone interact. energy: -0.316
local terms energy: -107.293825
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -20.326
flat angles P-C4'-P energy: -15.037
tors. eta vs tors. theta energy: -26.204
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -431.211374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.211374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.611374 (E_RNA)
where:
Base-Base interactions energy: -241.014
where: short stacking energy: -97.386
Base-Backbone interact. energy: -1.414
local terms energy: -113.183706
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -21.800
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -25.532
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -430.581446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.581446 (E_RNA)
where:
Base-Base interactions energy: -240.516
where: short stacking energy: -96.683
Base-Backbone interact. energy: -0.093
local terms energy: -117.972753
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -25.328
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -28.201
Dist. restrs. and SS energy: -72.000 (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: 43
Temperature: 1.100000
Total energy: -406.412008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.412008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.212008 (E_RNA)
where:
Base-Base interactions energy: -222.525
where: short stacking energy: -88.892
Base-Backbone interact. energy: -0.363
local terms energy: -104.324752
where:
bonds (distance) C4'-P energy: -18.293
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -22.973
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -24.969
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -407.119720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.919720 (E_RNA)
where:
Base-Base interactions energy: -236.239
where: short stacking energy: -97.151
Base-Backbone interact. energy: -0.527
local terms energy: -100.152930
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -26.211
Dist. restrs. and SS energy: -70.200 (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: 10
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -381.540894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.540894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.940894 (E_RNA)
where:
Base-Base interactions energy: -219.113
where: short stacking energy: -87.691
Base-Backbone interact. energy: -0.159
local terms energy: -86.668794
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -15.482
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -19.340
Dist. restrs. and SS energy: -75.600 (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: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -375.061812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.061812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.861812 (E_RNA)
where:
Base-Base interactions energy: -210.592
where: short stacking energy: -79.914
Base-Backbone interact. energy: -0.291
local terms energy: -93.978879
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -12.272
tors. eta vs tors. theta energy: -19.260
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -389.573564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.573564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.573564 (E_RNA)
where:
Base-Base interactions energy: -224.960
where: short stacking energy: -92.004
Base-Backbone interact. energy: -0.229
local terms energy: -92.384595
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -23.140
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -370.345054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.345054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.145054 (E_RNA)
where:
Base-Base interactions energy: -211.013
where: short stacking energy: -87.923
Base-Backbone interact. energy: -0.253
local terms energy: -88.879110
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -21.080
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -16.114
Dist. restrs. and SS energy: -70.200 (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: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -444.762181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.762181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.962181 (E_RNA)
where:
Base-Base interactions energy: -256.420
where: short stacking energy: -107.119
Base-Backbone interact. energy: 1.633
local terms energy: -116.175845
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -26.535
flat angles P-C4'-P energy: -18.020
tors. eta vs tors. theta energy: -25.906
Dist. restrs. and SS energy: -73.800 (S_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: 44
Temperature: 0.950000
Total energy: -426.882991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.882991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.682991 (E_RNA)
where:
Base-Base interactions energy: -247.429
where: short stacking energy: -104.176
Base-Backbone interact. energy: -0.075
local terms energy: -109.179194
where:
bonds (distance) C4'-P energy: -21.352
bonds (distance) P-C4' energy: -23.137
flat angles C4'-P-C4' energy: -24.331
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -27.717
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -439.968519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.968519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.368519 (E_RNA)
where:
Base-Base interactions energy: -254.357
where: short stacking energy: -110.191
Base-Backbone interact. energy: -0.250
local terms energy: -109.760569
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -28.130
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -27.448
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -415.388239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.388239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.388239 (E_RNA)
where:
Base-Base interactions energy: -241.100
where: short stacking energy: -100.417
Base-Backbone interact. energy: -0.170
local terms energy: -102.117977
where:
bonds (distance) C4'-P energy: -15.203
bonds (distance) P-C4' energy: -20.656
flat angles C4'-P-C4' energy: -24.951
flat angles P-C4'-P energy: -16.981
tors. eta vs tors. theta energy: -24.327
Dist. restrs. and SS energy: -72.000 (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: 44
Temperature: 1.100000
Total energy: -417.687372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.687372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.687372 (E_RNA)
where:
Base-Base interactions energy: -245.747
where: short stacking energy: -94.208
Base-Backbone interact. energy: -0.031
local terms energy: -99.909576
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -22.526
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -25.116
Dist. restrs. and SS energy: -72.000 (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: 44
Temperature: 1.150000
Total energy: -411.337663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.337663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.137663 (E_RNA)
where:
Base-Base interactions energy: -226.174
where: short stacking energy: -89.160
Base-Backbone interact. energy: -0.099
local terms energy: -96.864614
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -20.135
flat angles P-C4'-P energy: -8.682
tors. eta vs tors. theta energy: -25.905
Dist. restrs. and SS energy: -88.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -383.685739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.485739 (E_RNA)
where:
Base-Base interactions energy: -215.958
where: short stacking energy: -86.571
Base-Backbone interact. energy: 1.084
local terms energy: -98.611524
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -15.439
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -23.876
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -385.781827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.781827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.181827 (E_RNA)
where:
Base-Base interactions energy: -208.174
where: short stacking energy: -82.343
Base-Backbone interact. energy: -0.135
local terms energy: -101.872931
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -19.455
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -390.164322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.164322 (E_RNA)
where:
Base-Base interactions energy: -228.384
where: short stacking energy: -89.387
Base-Backbone interact. energy: -0.120
local terms energy: -89.660861
where:
bonds (distance) C4'-P energy: -13.280
bonds (distance) P-C4' energy: -22.157
flat angles C4'-P-C4' energy: -19.422
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -366.378654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.378654 (E_RNA)
where:
Base-Base interactions energy: -201.631
where: short stacking energy: -77.514
Base-Backbone interact. energy: -0.305
local terms energy: -92.442577
where:
bonds (distance) C4'-P energy: -13.426
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -12.348
tors. eta vs tors. theta energy: -24.009
Dist. restrs. and SS energy: -72.000 (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: 45
Temperature: 0.900000
Total energy: -437.413226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.413226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.213226 (E_RNA)
where:
Base-Base interactions energy: -257.960
where: short stacking energy: -103.916
Base-Backbone interact. energy: 0.475
local terms energy: -109.728502
where:
bonds (distance) C4'-P energy: -22.795
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -25.295
flat angles P-C4'-P energy: -17.229
tors. eta vs tors. theta energy: -24.916
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -438.602797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.602797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.002797 (E_RNA)
where:
Base-Base interactions energy: -255.746
where: short stacking energy: -103.159
Base-Backbone interact. energy: 0.629
local terms energy: -107.885713
where:
bonds (distance) C4'-P energy: -19.122
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -21.061
flat angles P-C4'-P energy: -16.081
tors. eta vs tors. theta energy: -28.268
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -419.611314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.611314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.611314 (E_RNA)
where:
Base-Base interactions energy: -236.044
where: short stacking energy: -90.816
Base-Backbone interact. energy: -0.187
local terms energy: -111.380702
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -22.282
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -27.683
Dist. restrs. and SS energy: -72.000 (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: 45
Temperature: 1.050000
Total energy: -426.148987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.148987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.148987 (E_RNA)
where:
Base-Base interactions energy: -255.795
where: short stacking energy: -97.960
Base-Backbone interact. energy: -0.279
local terms energy: -98.074322
where:
bonds (distance) C4'-P energy: -22.868
bonds (distance) P-C4' energy: -16.531
flat angles C4'-P-C4' energy: -20.842
flat angles P-C4'-P energy: -15.514
tors. eta vs tors. theta energy: -22.318
Dist. restrs. and SS energy: -72.000 (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: 45
Temperature: 1.100000
Total energy: -420.738849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.738849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.738849 (E_RNA)
where:
Base-Base interactions energy: -237.778
where: short stacking energy: -93.422
Base-Backbone interact. energy: -0.189
local terms energy: -110.772051
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -23.207
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -27.830
Dist. restrs. and SS energy: -72.000 (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: 45
Temperature: 1.150000
Total energy: -415.745222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.745222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.745222 (E_RNA)
where:
Base-Base interactions energy: -243.700
where: short stacking energy: -99.913
Base-Backbone interact. energy: -0.191
local terms energy: -99.854320
where:
bonds (distance) C4'-P energy: -13.220
bonds (distance) P-C4' energy: -20.721
flat angles C4'-P-C4' energy: -24.257
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -25.233
Dist. restrs. and SS energy: -72.000 (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: 45
Temperature: 1.200000
Total energy: -399.207334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.207334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.607334 (E_RNA)
where:
Base-Base interactions energy: -217.971
where: short stacking energy: -78.313
Base-Backbone interact. energy: -0.498
local terms energy: -96.139198
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -18.911
flat angles P-C4'-P energy: -15.433
tors. eta vs tors. theta energy: -20.527
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -380.927878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.927878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.927878 (E_RNA)
where:
Base-Base interactions energy: -207.054
where: short stacking energy: -80.062
Base-Backbone interact. energy: -0.154
local terms energy: -101.719193
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -20.300
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -24.307
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -377.385999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.385999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.185999 (E_RNA)
where:
Base-Base interactions energy: -217.633
where: short stacking energy: -87.235
Base-Backbone interact. energy: -0.371
local terms energy: -89.182789
where:
bonds (distance) C4'-P energy: -17.851
bonds (distance) P-C4' energy: -23.208
flat angles C4'-P-C4' energy: -16.589
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -18.713
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -362.375518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.375518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.375518 (E_RNA)
where:
Base-Base interactions energy: -203.074
where: short stacking energy: -77.694
Base-Backbone interact. energy: -0.193
local terms energy: -87.108193
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -15.533
Dist. restrs. and SS energy: -72.000 (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: 46
Temperature: 0.900000
Total energy: -440.038233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.038233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.838233 (E_RNA)
where:
Base-Base interactions energy: -254.562
where: short stacking energy: -102.706
Base-Backbone interact. energy: -0.261
local terms energy: -115.015712
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -25.826
flat angles P-C4'-P energy: -15.716
tors. eta vs tors. theta energy: -29.395
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -423.953317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.953317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.953317 (E_RNA)
where:
Base-Base interactions energy: -240.320
where: short stacking energy: -96.341
Base-Backbone interact. energy: -0.273
local terms energy: -111.360790
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -25.506
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -24.503
Dist. restrs. and SS energy: -72.000 (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: 46
Temperature: 1.000000
Total energy: -421.821068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.821068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.421068 (E_RNA)
where:
Base-Base interactions energy: -245.437
where: short stacking energy: -99.069
Base-Backbone interact. energy: -0.625
local terms energy: -98.359534
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -21.041
flat angles C4'-P-C4' energy: -21.487
flat angles P-C4'-P energy: -17.762
tors. eta vs tors. theta energy: -21.035
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -414.444859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.444859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.044859 (E_RNA)
where:
Base-Base interactions energy: -232.228
where: short stacking energy: -91.597
Base-Backbone interact. energy: -0.192
local terms energy: -104.625446
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -20.934
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -24.086
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -403.611338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.611338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.611338 (E_RNA)
where:
Base-Base interactions energy: -222.105
where: short stacking energy: -87.747
Base-Backbone interact. energy: -0.359
local terms energy: -109.147545
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -25.109
Dist. restrs. and SS energy: -72.000 (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: 46
Temperature: 1.150000
Total energy: -418.707993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.507993 (E_RNA)
where:
Base-Base interactions energy: -238.591
where: short stacking energy: -93.869
Base-Backbone interact. energy: -0.351
local terms energy: -109.565827
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -17.159
tors. eta vs tors. theta energy: -30.006
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -403.610699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.610699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.410699 (E_RNA)
where:
Base-Base interactions energy: -228.529
where: short stacking energy: -89.218
Base-Backbone interact. energy: -0.116
local terms energy: -104.765713
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -24.128
flat angles P-C4'-P energy: -13.233
tors. eta vs tors. theta energy: -26.683
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -394.392527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.392527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.792527 (E_RNA)
where:
Base-Base interactions energy: -237.238
where: short stacking energy: -93.857
Base-Backbone interact. energy: -0.051
local terms energy: -81.504409
where:
bonds (distance) C4'-P energy: -6.998
bonds (distance) P-C4' energy: -9.646
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -25.963
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -369.793917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.793917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.793917 (E_RNA)
where:
Base-Base interactions energy: -218.952
where: short stacking energy: -86.321
Base-Backbone interact. energy: -1.384
local terms energy: -77.457131
where:
bonds (distance) C4'-P energy: -14.866
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -17.981
flat angles P-C4'-P energy: -12.315
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -390.003414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.003414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.003414 (E_RNA)
where:
Base-Base interactions energy: -219.986
where: short stacking energy: -82.984
Base-Backbone interact. energy: 1.176
local terms energy: -99.193854
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -16.887
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: -72.000 (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: 47
Temperature: 0.900000
Total energy: -447.135815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.135815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.135815 (E_RNA)
where:
Base-Base interactions energy: -256.905
where: short stacking energy: -105.951
Base-Backbone interact. energy: -0.035
local terms energy: -118.196571
where:
bonds (distance) C4'-P energy: -21.493
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -32.101
Dist. restrs. and SS energy: -72.000 (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: 47
Temperature: 0.950000
Total energy: -440.827728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.827728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.827728 (E_RNA)
where:
Base-Base interactions energy: -250.000
where: short stacking energy: -106.307
Base-Backbone interact. energy: -0.112
local terms energy: -118.715281
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -28.695
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -425.986042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.986042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.386042 (E_RNA)
where:
Base-Base interactions energy: -240.342
where: short stacking energy: -93.250
Base-Backbone interact. energy: -0.244
local terms energy: -109.800967
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -21.597
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -29.178
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -411.422749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.422749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.222749 (E_RNA)
where:
Base-Base interactions energy: -228.835
where: short stacking energy: -94.093
Base-Backbone interact. energy: -0.843
local terms energy: -111.544685
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -23.269
flat angles P-C4'-P energy: -17.194
tors. eta vs tors. theta energy: -26.681
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -401.976777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.976777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.376777 (E_RNA)
where:
Base-Base interactions energy: -228.570
where: short stacking energy: -92.617
Base-Backbone interact. energy: -0.467
local terms energy: -106.339104
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -24.835
Dist. restrs. and SS energy: -66.600 (S_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: 47
Temperature: 1.150000
Total energy: -402.624147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.624147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.424147 (E_RNA)
where:
Base-Base interactions energy: -227.006
where: short stacking energy: -94.383
Base-Backbone interact. energy: -0.098
local terms energy: -105.320713
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -21.594
flat angles C4'-P-C4' energy: -22.466
flat angles P-C4'-P energy: -14.260
tors. eta vs tors. theta energy: -27.885
Dist. restrs. and SS energy: -70.200 (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: 8
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -408.428873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.428873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.028873 (E_RNA)
where:
Base-Base interactions energy: -235.317
where: short stacking energy: -106.562
Base-Backbone interact. energy: -0.064
local terms energy: -104.648304
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -22.979
flat angles C4'-P-C4' energy: -22.377
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -32.705
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -378.481510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.481510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.481510 (E_RNA)
where:
Base-Base interactions energy: -215.667
where: short stacking energy: -88.974
Base-Backbone interact. energy: -0.017
local terms energy: -90.797817
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -12.265
tors. eta vs tors. theta energy: -23.235
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -383.287845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.287845 (E_RNA)
where:
Base-Base interactions energy: -213.501
where: short stacking energy: -80.400
Base-Backbone interact. energy: -0.329
local terms energy: -88.457884
where:
bonds (distance) C4'-P energy: -15.910
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -17.982
tors. eta vs tors. theta energy: -20.926
Dist. restrs. and SS energy: -81.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -373.227048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.227048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.227048 (E_RNA)
where:
Base-Base interactions energy: -207.841
where: short stacking energy: -76.018
Base-Backbone interact. energy: -1.355
local terms energy: -92.031689
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -21.674
flat angles C4'-P-C4' energy: -17.754
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -18.700
Dist. restrs. and SS energy: -72.000 (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: 48
Temperature: 0.900000
Total energy: -459.437119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.437119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.437119 (E_RNA)
where:
Base-Base interactions energy: -272.167
where: short stacking energy: -110.907
Base-Backbone interact. energy: 0.128
local terms energy: -115.398164
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -25.354
flat angles C4'-P-C4' energy: -23.916
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -26.653
Dist. restrs. and SS energy: -72.000 (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: 48
Temperature: 0.950000
Total energy: -443.909285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.909285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.909285 (E_RNA)
where:
Base-Base interactions energy: -255.800
where: short stacking energy: -110.207
Base-Backbone interact. energy: -0.297
local terms energy: -115.812926
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -21.252
flat angles C4'-P-C4' energy: -24.171
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -441.530769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.530769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.930769 (E_RNA)
where:
Base-Base interactions energy: -250.595
where: short stacking energy: -112.841
Base-Backbone interact. energy: -0.063
local terms energy: -115.272598
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -23.035
flat angles P-C4'-P energy: -15.794
tors. eta vs tors. theta energy: -32.165
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -403.127669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.127669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.127669 (E_RNA)
where:
Base-Base interactions energy: -231.023
where: short stacking energy: -91.616
Base-Backbone interact. energy: -0.096
local terms energy: -100.009190
where:
bonds (distance) C4'-P energy: -22.344
bonds (distance) P-C4' energy: -15.524
flat angles C4'-P-C4' energy: -23.124
flat angles P-C4'-P energy: -9.668
tors. eta vs tors. theta energy: -29.349
Dist. restrs. and SS energy: -72.000 (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: 48
Temperature: 1.100000
Total energy: -414.640758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.640758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.640758 (E_RNA)
where:
Base-Base interactions energy: -241.086
where: short stacking energy: -100.108
Base-Backbone interact. energy: -0.126
local terms energy: -101.429027
where:
bonds (distance) C4'-P energy: -17.628
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -26.692
Dist. restrs. and SS energy: -72.000 (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: 48
Temperature: 1.150000
Total energy: -405.003364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.003364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.003364 (E_RNA)
where:
Base-Base interactions energy: -232.024
where: short stacking energy: -91.381
Base-Backbone interact. energy: 0.618
local terms energy: -101.597641
where:
bonds (distance) C4'-P energy: -18.605
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -23.439
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -24.181
Dist. restrs. and SS energy: -72.000 (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: 48
Temperature: 1.200000
Total energy: -380.154913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.154913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.154913 (E_RNA)
where:
Base-Base interactions energy: -221.974
where: short stacking energy: -92.920
Base-Backbone interact. energy: -0.543
local terms energy: -85.638626
where:
bonds (distance) C4'-P energy: -17.293
bonds (distance) P-C4' energy: -14.409
flat angles C4'-P-C4' energy: -22.263
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -20.196
Dist. restrs. and SS energy: -72.000 (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: 48
Temperature: 1.250000
Total energy: -413.847352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.847352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.847352 (E_RNA)
where:
Base-Base interactions energy: -229.959
where: short stacking energy: -95.911
Base-Backbone interact. energy: -0.233
local terms energy: -111.655390
where:
bonds (distance) C4'-P energy: -20.821
bonds (distance) P-C4' energy: -20.966
flat angles C4'-P-C4' energy: -23.310
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -26.376
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -373.123881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.123881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.123881 (E_RNA)
where:
Base-Base interactions energy: -209.472
where: short stacking energy: -82.506
Base-Backbone interact. energy: -0.177
local terms energy: -91.475256
where:
bonds (distance) C4'-P energy: -13.595
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -15.175
tors. eta vs tors. theta energy: -23.486
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -367.400853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.400853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.600853 (E_RNA)
where:
Base-Base interactions energy: -214.513
where: short stacking energy: -73.694
Base-Backbone interact. energy: -0.330
local terms energy: -69.758224
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -18.628
flat angles C4'-P-C4' energy: -16.025
flat angles P-C4'-P energy: -6.303
tors. eta vs tors. theta energy: -14.290
Dist. restrs. and SS energy: -82.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -453.957972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.957972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.357972 (E_RNA)
where:
Base-Base interactions energy: -263.366
where: short stacking energy: -106.147
Base-Backbone interact. energy: -0.165
local terms energy: -114.827374
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -31.884
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -433.098977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.098977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.098977 (E_RNA)
where:
Base-Base interactions energy: -251.922
where: short stacking energy: -108.005
Base-Backbone interact. energy: -0.015
local terms energy: -109.161333
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -19.242
flat angles P-C4'-P energy: -18.412
tors. eta vs tors. theta energy: -29.964
Dist. restrs. and SS energy: -72.000 (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: 49
Temperature: 1.000000
Total energy: -442.448354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.448354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.448354 (E_RNA)
where:
Base-Base interactions energy: -256.061
where: short stacking energy: -112.353
Base-Backbone interact. energy: -0.586
local terms energy: -113.801095
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -24.905
flat angles C4'-P-C4' energy: -21.991
flat angles P-C4'-P energy: -15.610
tors. eta vs tors. theta energy: -32.542
Dist. restrs. and SS energy: -72.000 (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: 49
Temperature: 1.050000
Total energy: -421.242941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.042941 (E_RNA)
where:
Base-Base interactions energy: -241.497
where: short stacking energy: -100.736
Base-Backbone interact. energy: -0.123
local terms energy: -109.423526
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -24.430
flat angles C4'-P-C4' energy: -23.703
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -25.969
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -407.686496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.686496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.486496 (E_RNA)
where:
Base-Base interactions energy: -236.032
where: short stacking energy: -98.406
Base-Backbone interact. energy: -0.118
local terms energy: -101.337319
where:
bonds (distance) C4'-P energy: -19.126
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -11.076
tors. eta vs tors. theta energy: -30.041
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -402.130439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.130439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.930439 (E_RNA)
where:
Base-Base interactions energy: -225.834
where: short stacking energy: -90.589
Base-Backbone interact. energy: -0.161
local terms energy: -105.935400
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: -22.569
Dist. restrs. and SS energy: -70.200 (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: 49
Temperature: 1.200000
Total energy: -372.547400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.547400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.547400 (E_RNA)
where:
Base-Base interactions energy: -217.684
where: short stacking energy: -92.714
Base-Backbone interact. energy: -1.472
local terms energy: -81.390863
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -12.406
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -23.489
Dist. restrs. and SS energy: -72.000 (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: 49
Temperature: 1.250000
Total energy: -396.352530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.152530 (E_RNA)
where:
Base-Base interactions energy: -229.301
where: short stacking energy: -90.583
Base-Backbone interact. energy: -0.252
local terms energy: -96.599896
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -20.969
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -23.473
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -372.554437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.554437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.554437 (E_RNA)
where:
Base-Base interactions energy: -209.045
where: short stacking energy: -79.123
Base-Backbone interact. energy: -0.371
local terms energy: -91.138404
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -22.216
flat angles P-C4'-P energy: -15.261
tors. eta vs tors. theta energy: -16.699
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -373.718873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.718873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.118873 (E_RNA)
where:
Base-Base interactions energy: -210.644
where: short stacking energy: -75.230
Base-Backbone interact. energy: -0.871
local terms energy: -86.603707
where:
bonds (distance) C4'-P energy: -16.849
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -16.172
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -17.901
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -456.537687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.537687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.737687 (E_RNA)
where:
Base-Base interactions energy: -269.776
where: short stacking energy: -111.935
Base-Backbone interact. energy: -1.624
local terms energy: -111.338251
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -21.933
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -35.413
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -429.451496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.451496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.051496 (E_RNA)
where:
Base-Base interactions energy: -248.422
where: short stacking energy: -105.781
Base-Backbone interact. energy: 1.816
local terms energy: -105.445676
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -20.645
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -27.072
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -429.985910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.985910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.185910 (E_RNA)
where:
Base-Base interactions energy: -238.868
where: short stacking energy: -99.242
Base-Backbone interact. energy: 0.409
local terms energy: -117.726874
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -25.327
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -26.626
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -412.437867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.437867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.637867 (E_RNA)
where:
Base-Base interactions energy: -240.913
where: short stacking energy: -102.952
Base-Backbone interact. energy: -0.777
local terms energy: -105.948166
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -26.146
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -390.218210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.218210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.218210 (E_RNA)
where:
Base-Base interactions energy: -222.526
where: short stacking energy: -92.524
Base-Backbone interact. energy: -0.442
local terms energy: -95.250215
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -24.787
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -23.750
Dist. restrs. and SS energy: -72.000 (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: 50
Temperature: 1.150000
Total energy: -393.950890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.950890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.950890 (E_RNA)
where:
Base-Base interactions energy: -226.591
where: short stacking energy: -95.192
Base-Backbone interact. energy: -0.152
local terms energy: -95.207861
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -15.491
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -26.054
Dist. restrs. and SS energy: -72.000 (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: 50
Temperature: 1.200000
Total energy: -402.678207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.678207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.278207 (E_RNA)
where:
Base-Base interactions energy: -231.929
where: short stacking energy: -87.798
Base-Backbone interact. energy: -0.911
local terms energy: -101.438475
where:
bonds (distance) C4'-P energy: -19.796
bonds (distance) P-C4' energy: -22.827
flat angles C4'-P-C4' energy: -19.874
flat angles P-C4'-P energy: -12.180
tors. eta vs tors. theta energy: -26.762
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -385.041353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.041353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.641353 (E_RNA)
where:
Base-Base interactions energy: -213.530
where: short stacking energy: -90.278
Base-Backbone interact. energy: -0.677
local terms energy: -102.434353
where:
bonds (distance) C4'-P energy: -21.431
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -21.828
flat angles P-C4'-P energy: -13.755
tors. eta vs tors. theta energy: -24.763
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -389.046591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.046591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.846591 (E_RNA)
where:
Base-Base interactions energy: -215.298
where: short stacking energy: -83.192
Base-Backbone interact. energy: 0.595
local terms energy: -95.143233
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -21.954
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -13.723
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -376.931489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.931489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.531489 (E_RNA)
where:
Base-Base interactions energy: -217.942
where: short stacking energy: -83.828
Base-Backbone interact. energy: -0.992
local terms energy: -89.598015
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -23.996
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -7.361
tors. eta vs tors. theta energy: -18.603
Dist. restrs. and SS energy: -68.400 (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: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -467.664273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.264273 (E_RNA)
where:
Base-Base interactions energy: -279.450
where: short stacking energy: -117.424
Base-Backbone interact. energy: -0.098
local terms energy: -110.715933
where:
bonds (distance) C4'-P energy: -22.630
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -25.219
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -28.743
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -425.257192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.257192 (E_RNA)
where:
Base-Base interactions energy: -254.354
where: short stacking energy: -105.114
Base-Backbone interact. energy: -0.321
local terms energy: -98.582235
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -17.106
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -24.527
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -430.296248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.296248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.096248 (E_RNA)
where:
Base-Base interactions energy: -249.731
where: short stacking energy: -104.295
Base-Backbone interact. energy: -0.032
local terms energy: -110.332699
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -20.656
flat angles C4'-P-C4' energy: -20.084
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -30.960
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -396.976951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.976951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.976951 (E_RNA)
where:
Base-Base interactions energy: -221.167
where: short stacking energy: -89.655
Base-Backbone interact. energy: -0.063
local terms energy: -103.747693
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -21.013
flat angles C4'-P-C4' energy: -23.142
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -23.586
Dist. restrs. and SS energy: -72.000 (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: 51
Temperature: 1.100000
Total energy: -424.989570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.989570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.389570 (E_RNA)
where:
Base-Base interactions energy: -239.373
where: short stacking energy: -99.285
Base-Backbone interact. energy: 0.061
local terms energy: -110.078186
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -22.320
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -15.514
tors. eta vs tors. theta energy: -29.240
Dist. restrs. and SS energy: -75.600 (S_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: 51
Temperature: 1.150000
Total energy: -397.675347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.675347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.875347 (E_RNA)
where:
Base-Base interactions energy: -220.880
where: short stacking energy: -85.737
Base-Backbone interact. energy: -0.350
local terms energy: -102.645509
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -21.638
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -22.125
Dist. restrs. and SS energy: -73.800 (S_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: 51
Temperature: 1.200000
Total energy: -397.833375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.633375 (E_RNA)
where:
Base-Base interactions energy: -238.758
where: short stacking energy: -99.473
Base-Backbone interact. energy: -0.121
local terms energy: -88.753764
where:
bonds (distance) C4'-P energy: -16.870
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -27.327
Dist. restrs. and SS energy: -70.200 (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: 51
Temperature: 1.250000
Total energy: -397.062009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.062009 (E_RNA)
where:
Base-Base interactions energy: -223.004
where: short stacking energy: -98.837
Base-Backbone interact. energy: -0.070
local terms energy: -101.988822
where:
bonds (distance) C4'-P energy: -20.266
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -23.281
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -24.148
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -372.461045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.461045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.061045 (E_RNA)
where:
Base-Base interactions energy: -208.208
where: short stacking energy: -82.987
Base-Backbone interact. energy: -0.374
local terms energy: -86.479509
where:
bonds (distance) C4'-P energy: -14.097
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -20.777
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -367.951749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.951749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.551749 (E_RNA)
where:
Base-Base interactions energy: -217.419
where: short stacking energy: -86.818
Base-Backbone interact. energy: -0.157
local terms energy: -81.974883
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -10.704
flat angles C4'-P-C4' energy: -23.188
flat angles P-C4'-P energy: -9.705
tors. eta vs tors. theta energy: -22.841
Dist. restrs. and SS energy: -68.400 (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: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -449.731113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.731113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.131113 (E_RNA)
where:
Base-Base interactions energy: -253.997
where: short stacking energy: -110.411
Base-Backbone interact. energy: -0.221
local terms energy: -119.912943
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -24.634
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -31.918
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -445.975167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.975167 (E_RNA)
where:
Base-Base interactions energy: -260.533
where: short stacking energy: -110.437
Base-Backbone interact. energy: -0.093
local terms energy: -113.348361
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -22.207
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -30.992
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -421.255133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.255133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.255133 (E_RNA)
where:
Base-Base interactions energy: -243.272
where: short stacking energy: -99.947
Base-Backbone interact. energy: -0.740
local terms energy: -105.242801
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -22.058
flat angles P-C4'-P energy: -15.391
tors. eta vs tors. theta energy: -26.383
Dist. restrs. and SS energy: -72.000 (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: 52
Temperature: 1.050000
Total energy: -398.996568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.996568 (E_RNA)
where:
Base-Base interactions energy: -218.779
where: short stacking energy: -90.594
Base-Backbone interact. energy: -1.166
local terms energy: -107.052029
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -21.974
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -20.727
Dist. restrs. and SS energy: -72.000 (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: 52
Temperature: 1.100000
Total energy: -403.987828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.987828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.987828 (E_RNA)
where:
Base-Base interactions energy: -239.411
where: short stacking energy: -96.846
Base-Backbone interact. energy: -0.909
local terms energy: -91.667775
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -19.589
flat angles C4'-P-C4' energy: -20.262
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -21.625
Dist. restrs. and SS energy: -72.000 (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: 52
Temperature: 1.150000
Total energy: -407.838362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.838362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.638362 (E_RNA)
where:
Base-Base interactions energy: -227.191
where: short stacking energy: -84.493
Base-Backbone interact. energy: -0.008
local terms energy: -110.439099
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -25.575
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -27.920
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -399.538344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.538344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.538344 (E_RNA)
where:
Base-Base interactions energy: -219.740
where: short stacking energy: -91.496
Base-Backbone interact. energy: -0.039
local terms energy: -107.758929
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -19.238
flat angles P-C4'-P energy: -13.542
tors. eta vs tors. theta energy: -26.659
Dist. restrs. and SS energy: -72.000 (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: 52
Temperature: 1.250000
Total energy: -383.675561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.675561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.475561 (E_RNA)
where:
Base-Base interactions energy: -217.986
where: short stacking energy: -89.200
Base-Backbone interact. energy: -0.145
local terms energy: -95.344440
where:
bonds (distance) C4'-P energy: -15.479
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -22.545
flat angles P-C4'-P energy: -15.061
tors. eta vs tors. theta energy: -21.166
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -371.657041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.657041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.457041 (E_RNA)
where:
Base-Base interactions energy: -214.786
where: short stacking energy: -89.114
Base-Backbone interact. energy: -0.125
local terms energy: -86.546089
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -10.415
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -22.873
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -363.128681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.128681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.128681 (E_RNA)
where:
Base-Base interactions energy: -201.420
where: short stacking energy: -73.545
Base-Backbone interact. energy: -0.902
local terms energy: -88.806983
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -16.444
Dist. restrs. and SS energy: -72.000 (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: 53
Temperature: 0.900000
Total energy: -444.416704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.416704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.616704 (E_RNA)
where:
Base-Base interactions energy: -261.931
where: short stacking energy: -108.667
Base-Backbone interact. energy: 0.678
local terms energy: -109.364385
where:
bonds (distance) C4'-P energy: -20.320
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -24.008
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -29.061
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -437.085809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.085809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.085809 (E_RNA)
where:
Base-Base interactions energy: -249.875
where: short stacking energy: -108.735
Base-Backbone interact. energy: -0.036
local terms energy: -115.174506
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -15.096
tors. eta vs tors. theta energy: -29.942
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -422.399560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.399560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.399560 (E_RNA)
where:
Base-Base interactions energy: -247.447
where: short stacking energy: -100.226
Base-Backbone interact. energy: -0.342
local terms energy: -102.610488
where:
bonds (distance) C4'-P energy: -18.377
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -15.086
tors. eta vs tors. theta energy: -25.677
Dist. restrs. and SS energy: -72.000 (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: 53
Temperature: 1.050000
Total energy: -402.383000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.383000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.383000 (E_RNA)
where:
Base-Base interactions energy: -230.734
where: short stacking energy: -92.640
Base-Backbone interact. energy: -0.752
local terms energy: -98.896858
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -26.922
flat angles P-C4'-P energy: -17.732
tors. eta vs tors. theta energy: -22.705
Dist. restrs. and SS energy: -72.000 (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: 53
Temperature: 1.100000
Total energy: -411.345620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.345620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.345620 (E_RNA)
where:
Base-Base interactions energy: -231.677
where: short stacking energy: -89.281
Base-Backbone interact. energy: -0.228
local terms energy: -107.440476
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -23.434
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -23.774
Dist. restrs. and SS energy: -72.000 (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: 53
Temperature: 1.150000
Total energy: -414.953449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.953449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.753449 (E_RNA)
where:
Base-Base interactions energy: -237.442
where: short stacking energy: -90.411
Base-Backbone interact. energy: -0.141
local terms energy: -107.170070
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -25.631
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -414.052907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.052907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.452907 (E_RNA)
where:
Base-Base interactions energy: -235.523
where: short stacking energy: -95.014
Base-Backbone interact. energy: -0.226
local terms energy: -102.703913
where:
bonds (distance) C4'-P energy: -22.779
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -26.812
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -22.795
Dist. restrs. and SS energy: -75.600 (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: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -396.487079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.487079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.487079 (E_RNA)
where:
Base-Base interactions energy: -231.761
where: short stacking energy: -90.680
Base-Backbone interact. energy: -0.379
local terms energy: -92.346873
where:
bonds (distance) C4'-P energy: -14.907
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -22.062
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -376.132446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.132446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.932446 (E_RNA)
where:
Base-Base interactions energy: -213.203
where: short stacking energy: -86.840
Base-Backbone interact. energy: 0.170
local terms energy: -92.899061
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -17.679
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -361.510779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.510779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.510779 (E_RNA)
where:
Base-Base interactions energy: -194.627
where: short stacking energy: -76.433
Base-Backbone interact. energy: -0.100
local terms energy: -94.783835
where:
bonds (distance) C4'-P energy: -16.992
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -21.491
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -21.042
Dist. restrs. and SS energy: -72.000 (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: 54
Temperature: 0.900000
Total energy: -442.904300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.904300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.904300 (E_RNA)
where:
Base-Base interactions energy: -249.574
where: short stacking energy: -110.436
Base-Backbone interact. energy: -0.186
local terms energy: -121.144664
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -21.245
flat angles C4'-P-C4' energy: -23.803
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -31.601
Dist. restrs. and SS energy: -72.000 (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: 54
Temperature: 0.950000
Total energy: -434.324453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.324453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.324453 (E_RNA)
where:
Base-Base interactions energy: -262.705
where: short stacking energy: -114.360
Base-Backbone interact. energy: -0.259
local terms energy: -99.360354
where:
bonds (distance) C4'-P energy: -16.299
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -12.759
tors. eta vs tors. theta energy: -28.290
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -424.234185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.234185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.234185 (E_RNA)
where:
Base-Base interactions energy: -253.524
where: short stacking energy: -104.184
Base-Backbone interact. energy: -0.471
local terms energy: -98.239467
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -19.549
flat angles C4'-P-C4' energy: -22.429
flat angles P-C4'-P energy: -7.608
tors. eta vs tors. theta energy: -28.733
Dist. restrs. and SS energy: -72.000 (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: 54
Temperature: 1.050000
Total energy: -404.884936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.884936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.884936 (E_RNA)
where:
Base-Base interactions energy: -226.316
where: short stacking energy: -91.492
Base-Backbone interact. energy: -0.508
local terms energy: -106.061235
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -23.542
Dist. restrs. and SS energy: -72.000 (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: 54
Temperature: 1.100000
Total energy: -412.993700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.993700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.793700 (E_RNA)
where:
Base-Base interactions energy: -238.048
where: short stacking energy: -100.239
Base-Backbone interact. energy: -0.009
local terms energy: -104.736805
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -24.558
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -24.702
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -392.067048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.067048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.667048 (E_RNA)
where:
Base-Base interactions energy: -229.117
where: short stacking energy: -89.242
Base-Backbone interact. energy: -0.416
local terms energy: -94.134901
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -19.074
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -388.566860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.966860 (E_RNA)
where:
Base-Base interactions energy: -217.288
where: short stacking energy: -79.049
Base-Backbone interact. energy: -0.718
local terms energy: -94.961142
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -13.688
tors. eta vs tors. theta energy: -20.658
Dist. restrs. and SS energy: -75.600 (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: 54
Temperature: 1.250000
Total energy: -389.832411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.432411 (E_RNA)
where:
Base-Base interactions energy: -218.138
where: short stacking energy: -86.430
Base-Backbone interact. energy: -0.019
local terms energy: -94.274743
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -18.341
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -369.470455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.470455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.870455 (E_RNA)
where:
Base-Base interactions energy: -209.256
where: short stacking energy: -69.922
Base-Backbone interact. energy: -0.674
local terms energy: -92.940247
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -16.999
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -15.401
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -371.081385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.881385 (E_RNA)
where:
Base-Base interactions energy: -205.725
where: short stacking energy: -84.564
Base-Backbone interact. energy: -0.164
local terms energy: -94.992395
where:
bonds (distance) C4'-P energy: -18.558
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -22.337
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -19.227
Dist. restrs. and SS energy: -70.200 (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: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -442.732327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.732327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.132327 (E_RNA)
where:
Base-Base interactions energy: -247.451
where: short stacking energy: -104.580
Base-Backbone interact. energy: -0.042
local terms energy: -119.639085
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -21.449
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -27.828
Dist. restrs. and SS energy: -75.600 (S_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: 55
Temperature: 0.950000
Total energy: -446.516152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.516152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.516152 (E_RNA)
where:
Base-Base interactions energy: -254.480
where: short stacking energy: -110.828
Base-Backbone interact. energy: -0.100
local terms energy: -119.936722
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -25.683
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -31.118
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -428.462316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.462316 (E_RNA)
where:
Base-Base interactions energy: -252.332
where: short stacking energy: -107.938
Base-Backbone interact. energy: -0.225
local terms energy: -103.904960
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -21.335
flat angles C4'-P-C4' energy: -22.347
flat angles P-C4'-P energy: -8.320
tors. eta vs tors. theta energy: -29.603
Dist. restrs. and SS energy: -72.000 (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: 55
Temperature: 1.050000
Total energy: -432.959658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.959658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.959658 (E_RNA)
where:
Base-Base interactions energy: -253.911
where: short stacking energy: -105.322
Base-Backbone interact. energy: -0.030
local terms energy: -107.018439
where:
bonds (distance) C4'-P energy: -19.422
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -22.398
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -27.214
Dist. restrs. and SS energy: -72.000 (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: 55
Temperature: 1.100000
Total energy: -404.199780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.199780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.999780 (E_RNA)
where:
Base-Base interactions energy: -228.607
where: short stacking energy: -97.891
Base-Backbone interact. energy: 0.208
local terms energy: -105.600589
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -21.073
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -24.531
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -407.394697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.394697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.594697 (E_RNA)
where:
Base-Base interactions energy: -231.081
where: short stacking energy: -102.289
Base-Backbone interact. energy: -0.065
local terms energy: -102.448188
where:
bonds (distance) C4'-P energy: -20.833
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -30.238
Dist. restrs. and SS energy: -73.800 (S_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: 55
Temperature: 1.200000
Total energy: -380.237345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.037345 (E_RNA)
where:
Base-Base interactions energy: -213.859
where: short stacking energy: -79.384
Base-Backbone interact. energy: -0.243
local terms energy: -95.934922
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -20.036
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -19.331
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -369.697043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.697043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.697043 (E_RNA)
where:
Base-Base interactions energy: -212.316
where: short stacking energy: -86.119
Base-Backbone interact. energy: -0.365
local terms energy: -85.016136
where:
bonds (distance) C4'-P energy: -19.602
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -20.957
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -19.139
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -394.022460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.022460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.022460 (E_RNA)
where:
Base-Base interactions energy: -229.662
where: short stacking energy: -96.074
Base-Backbone interact. energy: -0.624
local terms energy: -91.736153
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -24.885
flat angles P-C4'-P energy: -11.092
tors. eta vs tors. theta energy: -22.848
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -371.824549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.624549 (E_RNA)
where:
Base-Base interactions energy: -207.316
where: short stacking energy: -87.829
Base-Backbone interact. energy: -0.332
local terms energy: -93.977002
where:
bonds (distance) C4'-P energy: -13.533
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -21.977
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -21.144
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -450.289650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.289650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.289650 (E_RNA)
where:
Base-Base interactions energy: -261.906
where: short stacking energy: -114.743
Base-Backbone interact. energy: -0.449
local terms energy: -115.934176
where:
bonds (distance) C4'-P energy: -23.594
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -32.321
Dist. restrs. and SS energy: -72.000 (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: 56
Temperature: 0.950000
Total energy: -440.734100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.734100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.734100 (E_RNA)
where:
Base-Base interactions energy: -256.639
where: short stacking energy: -107.774
Base-Backbone interact. energy: -0.283
local terms energy: -111.812378
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -18.232
flat angles C4'-P-C4' energy: -24.162
flat angles P-C4'-P energy: -16.327
tors. eta vs tors. theta energy: -29.803
Dist. restrs. and SS energy: -72.000 (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: 56
Temperature: 1.000000
Total energy: -427.507086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.507086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.507086 (E_RNA)
where:
Base-Base interactions energy: -246.065
where: short stacking energy: -98.869
Base-Backbone interact. energy: -0.484
local terms energy: -108.957691
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -19.529
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -26.672
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -437.206774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.206774 (E_RNA)
where:
Base-Base interactions energy: -250.761
where: short stacking energy: -106.966
Base-Backbone interact. energy: -0.192
local terms energy: -114.253590
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -23.625
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -30.661
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -397.649707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.649707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.649707 (E_RNA)
where:
Base-Base interactions energy: -218.794
where: short stacking energy: -84.086
Base-Backbone interact. energy: -0.756
local terms energy: -106.099194
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -22.129
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -23.488
Dist. restrs. and SS energy: -72.000 (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: 56
Temperature: 1.150000
Total energy: -389.384480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.384480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.584480 (E_RNA)
where:
Base-Base interactions energy: -229.926
where: short stacking energy: -94.926
Base-Backbone interact. energy: -0.213
local terms energy: -94.445984
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -23.562
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -7.436
tors. eta vs tors. theta energy: -22.990
Dist. restrs. and SS energy: -64.800 (S_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: 56
Temperature: 1.200000
Total energy: -403.470204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.470204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.470204 (E_RNA)
where:
Base-Base interactions energy: -219.997
where: short stacking energy: -88.171
Base-Backbone interact. energy: -0.386
local terms energy: -102.086795
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: -81.000 (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: 56
Temperature: 1.250000
Total energy: -382.623586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.623586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.623586 (E_RNA)
where:
Base-Base interactions energy: -222.624
where: short stacking energy: -93.851
Base-Backbone interact. energy: -0.324
local terms energy: -87.675834
where:
bonds (distance) C4'-P energy: -15.873
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -25.802
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -371.697345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.497345 (E_RNA)
where:
Base-Base interactions energy: -212.084
where: short stacking energy: -79.645
Base-Backbone interact. energy: 1.640
local terms energy: -91.052853
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -20.975
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -18.499
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -380.120217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.120217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.920217 (E_RNA)
where:
Base-Base interactions energy: -223.794
where: short stacking energy: -87.264
Base-Backbone interact. energy: -0.310
local terms energy: -85.816340
where:
bonds (distance) C4'-P energy: -13.438
bonds (distance) P-C4' energy: -17.534
flat angles C4'-P-C4' energy: -20.957
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -22.047
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -455.218974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.218974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.218974 (E_RNA)
where:
Base-Base interactions energy: -263.959
where: short stacking energy: -113.287
Base-Backbone interact. energy: -0.090
local terms energy: -119.170573
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -32.827
Dist. restrs. and SS energy: -72.000 (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: 57
Temperature: 0.950000
Total energy: -436.820467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.820467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.020467 (E_RNA)
where:
Base-Base interactions energy: -247.609
where: short stacking energy: -101.695
Base-Backbone interact. energy: -0.233
local terms energy: -115.178633
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -23.457
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -29.771
Dist. restrs. and SS energy: -73.800 (S_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: 57
Temperature: 1.000000
Total energy: -436.554093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.554093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.554093 (E_RNA)
where:
Base-Base interactions energy: -255.433
where: short stacking energy: -111.056
Base-Backbone interact. energy: -0.053
local terms energy: -109.068909
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -32.548
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -406.740212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.740212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.540212 (E_RNA)
where:
Base-Base interactions energy: -223.668
where: short stacking energy: -86.275
Base-Backbone interact. energy: -0.265
local terms energy: -112.607599
where:
bonds (distance) C4'-P energy: -23.959
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -24.695
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -414.306780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.306780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.306780 (E_RNA)
where:
Base-Base interactions energy: -228.661
where: short stacking energy: -88.915
Base-Backbone interact. energy: -1.161
local terms energy: -112.484911
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -24.438
Dist. restrs. and SS energy: -72.000 (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: 57
Temperature: 1.150000
Total energy: -378.433646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.233646 (E_RNA)
where:
Base-Base interactions energy: -212.258
where: short stacking energy: -90.791
Base-Backbone interact. energy: -0.543
local terms energy: -95.432895
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -15.904
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -22.322
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -395.039671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.039671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.839671 (E_RNA)
where:
Base-Base interactions energy: -218.017
where: short stacking energy: -85.348
Base-Backbone interact. energy: -0.876
local terms energy: -96.946343
where:
bonds (distance) C4'-P energy: -18.551
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -21.040
Dist. restrs. and SS energy: -79.200 (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: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -385.907630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.907630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.707630 (E_RNA)
where:
Base-Base interactions energy: -218.546
where: short stacking energy: -86.093
Base-Backbone interact. energy: -0.089
local terms energy: -97.072003
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -19.585
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -20.511
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -400.369741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.569741 (E_RNA)
where:
Base-Base interactions energy: -226.922
where: short stacking energy: -86.738
Base-Backbone interact. energy: -0.565
local terms energy: -99.082945
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -28.823
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -373.606525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.606525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.006525 (E_RNA)
where:
Base-Base interactions energy: -217.966
where: short stacking energy: -87.643
Base-Backbone interact. energy: -0.062
local terms energy: -88.978615
where:
bonds (distance) C4'-P energy: -16.369
bonds (distance) P-C4' energy: -13.974
flat angles C4'-P-C4' energy: -22.392
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -19.773
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -445.609716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.609716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.609716 (E_RNA)
where:
Base-Base interactions energy: -259.173
where: short stacking energy: -110.751
Base-Backbone interact. energy: -0.353
local terms energy: -114.083344
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -17.454
tors. eta vs tors. theta energy: -29.284
Dist. restrs. and SS energy: -72.000 (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: 58
Temperature: 0.950000
Total energy: -438.599861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.599861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.999861 (E_RNA)
where:
Base-Base interactions energy: -243.307
where: short stacking energy: -101.394
Base-Backbone interact. energy: 0.024
local terms energy: -119.717647
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -24.420
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -31.079
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -426.570154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.570154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.570154 (E_RNA)
where:
Base-Base interactions energy: -244.667
where: short stacking energy: -100.902
Base-Backbone interact. energy: -0.107
local terms energy: -109.795891
where:
bonds (distance) C4'-P energy: -20.786
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -22.812
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -31.842
Dist. restrs. and SS energy: -72.000 (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: 58
Temperature: 1.050000
Total energy: -420.847202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.847202 (E_RNA)
where:
Base-Base interactions energy: -238.812
where: short stacking energy: -103.236
Base-Backbone interact. energy: -0.004
local terms energy: -110.031201
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -18.387
flat angles C4'-P-C4' energy: -20.374
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: -72.000 (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: 58
Temperature: 1.100000
Total energy: -402.350413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.350413 (E_RNA)
where:
Base-Base interactions energy: -226.926
where: short stacking energy: -86.226
Base-Backbone interact. energy: 0.175
local terms energy: -103.599152
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -18.687
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -23.159
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -407.990316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.990316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.790316 (E_RNA)
where:
Base-Base interactions energy: -234.521
where: short stacking energy: -97.025
Base-Backbone interact. energy: -0.002
local terms energy: -103.267545
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -20.943
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -24.959
Dist. restrs. and SS energy: -70.200 (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: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -396.391237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.391237 (E_RNA)
where:
Base-Base interactions energy: -234.043
where: short stacking energy: -89.082
Base-Backbone interact. energy: -0.213
local terms energy: -90.135076
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -23.703
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -16.619
Dist. restrs. and SS energy: -72.000 (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: 58
Temperature: 1.250000
Total energy: -395.994454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.994454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.194454 (E_RNA)
where:
Base-Base interactions energy: -229.451
where: short stacking energy: -90.966
Base-Backbone interact. energy: -1.055
local terms energy: -91.688355
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -22.482
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -19.608
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -379.820939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.620939 (E_RNA)
where:
Base-Base interactions energy: -217.852
where: short stacking energy: -79.030
Base-Backbone interact. energy: -0.851
local terms energy: -90.918170
where:
bonds (distance) C4'-P energy: -19.610
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -19.225
flat angles P-C4'-P energy: -9.600
tors. eta vs tors. theta energy: -20.923
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -375.253998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.253998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.653998 (E_RNA)
where:
Base-Base interactions energy: -208.861
where: short stacking energy: -82.772
Base-Backbone interact. energy: -0.133
local terms energy: -90.660223
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -450.172158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.172158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.172158 (E_RNA)
where:
Base-Base interactions energy: -264.856
where: short stacking energy: -115.470
Base-Backbone interact. energy: -0.213
local terms energy: -113.102869
where:
bonds (distance) C4'-P energy: -21.633
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -33.294
Dist. restrs. and SS energy: -72.000 (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: 59
Temperature: 0.950000
Total energy: -430.729319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.729319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.929319 (E_RNA)
where:
Base-Base interactions energy: -250.192
where: short stacking energy: -104.931
Base-Backbone interact. energy: -0.470
local terms energy: -106.267096
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -15.463
tors. eta vs tors. theta energy: -28.348
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -426.136232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.136232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.136232 (E_RNA)
where:
Base-Base interactions energy: -238.570
where: short stacking energy: -101.891
Base-Backbone interact. energy: -0.662
local terms energy: -114.904403
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -30.644
Dist. restrs. and SS energy: -72.000 (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: 59
Temperature: 1.050000
Total energy: -426.901127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.901127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.101127 (E_RNA)
where:
Base-Base interactions energy: -248.060
where: short stacking energy: -94.635
Base-Backbone interact. energy: -0.380
local terms energy: -104.660404
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -22.421
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -24.775
Dist. restrs. and SS energy: -73.800 (S_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: 59
Temperature: 1.100000
Total energy: -396.643590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.643590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.443590 (E_RNA)
where:
Base-Base interactions energy: -222.533
where: short stacking energy: -86.833
Base-Backbone interact. energy: -0.941
local terms energy: -102.968832
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -22.732
flat angles C4'-P-C4' energy: -21.197
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -398.771929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.771929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.971929 (E_RNA)
where:
Base-Base interactions energy: -234.203
where: short stacking energy: -90.858
Base-Backbone interact. energy: -0.168
local terms energy: -90.601269
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -23.421
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -23.391
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -402.901638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.901638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.501638 (E_RNA)
where:
Base-Base interactions energy: -222.711
where: short stacking energy: -91.432
Base-Backbone interact. energy: -0.207
local terms energy: -111.583297
where:
bonds (distance) C4'-P energy: -20.619
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -27.969
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -387.384183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.384183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.584183 (E_RNA)
where:
Base-Base interactions energy: -229.204
where: short stacking energy: -89.416
Base-Backbone interact. energy: -0.829
local terms energy: -83.550536
where:
bonds (distance) C4'-P energy: -19.241
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -16.792
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -15.051
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -381.673508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.673508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.473508 (E_RNA)
where:
Base-Base interactions energy: -223.438
where: short stacking energy: -84.746
Base-Backbone interact. energy: -0.456
local terms energy: -87.579516
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -20.255
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -22.644
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -388.928050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.328050 (E_RNA)
where:
Base-Base interactions energy: -223.882
where: short stacking energy: -86.137
Base-Backbone interact. energy: -0.139
local terms energy: -89.306237
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -18.394
flat angles C4'-P-C4' energy: -22.489
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -20.091
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -443.708618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.708618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.708618 (E_RNA)
where:
Base-Base interactions energy: -261.309
where: short stacking energy: -112.755
Base-Backbone interact. energy: -0.193
local terms energy: -110.206540
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -19.800
flat angles P-C4'-P energy: -14.808
tors. eta vs tors. theta energy: -31.121
Dist. restrs. and SS energy: -72.000 (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: 60
Temperature: 0.950000
Total energy: -423.761517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.961517 (E_RNA)
where:
Base-Base interactions energy: -242.840
where: short stacking energy: -98.038
Base-Backbone interact. energy: -0.361
local terms energy: -106.760400
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -26.835
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -422.150222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.150222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.150222 (E_RNA)
where:
Base-Base interactions energy: -241.052
where: short stacking energy: -98.517
Base-Backbone interact. energy: -0.196
local terms energy: -108.902037
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -25.038
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -27.314
Dist. restrs. and SS energy: -72.000 (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: 60
Temperature: 1.050000
Total energy: -418.567370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.567370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.567370 (E_RNA)
where:
Base-Base interactions energy: -238.675
where: short stacking energy: -97.014
Base-Backbone interact. energy: -0.242
local terms energy: -107.650350
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -21.138
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -25.963
Dist. restrs. and SS energy: -72.000 (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: 60
Temperature: 1.100000
Total energy: -406.860379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.860379 (E_RNA)
where:
Base-Base interactions energy: -243.227
where: short stacking energy: -97.019
Base-Backbone interact. energy: -0.518
local terms energy: -91.114892
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -22.747
flat angles P-C4'-P energy: -9.647
tors. eta vs tors. theta energy: -22.821
Dist. restrs. and SS energy: -72.000 (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: 60
Temperature: 1.150000
Total energy: -406.797733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.597733 (E_RNA)
where:
Base-Base interactions energy: -227.357
where: short stacking energy: -90.352
Base-Backbone interact. energy: 0.498
local terms energy: -109.738681
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -21.212
flat angles C4'-P-C4' energy: -22.484
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -27.572
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -410.097471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.097471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.297471 (E_RNA)
where:
Base-Base interactions energy: -248.990
where: short stacking energy: -103.762
Base-Backbone interact. energy: -0.076
local terms energy: -87.231638
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -13.171
flat angles C4'-P-C4' energy: -18.976
flat angles P-C4'-P energy: -8.789
tors. eta vs tors. theta energy: -30.745
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -392.221681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.221681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.021681 (E_RNA)
where:
Base-Base interactions energy: -228.816
where: short stacking energy: -88.883
Base-Backbone interact. energy: -0.640
local terms energy: -92.564965
where:
bonds (distance) C4'-P energy: -21.020
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -23.000
flat angles P-C4'-P energy: -13.488
tors. eta vs tors. theta energy: -15.973
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -384.516401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.516401 (E_RNA)
where:
Base-Base interactions energy: -224.684
where: short stacking energy: -88.881
Base-Backbone interact. energy: -0.261
local terms energy: -87.571655
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -11.789
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -20.578
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -385.946120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.946120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.146120 (E_RNA)
where:
Base-Base interactions energy: -220.122
where: short stacking energy: -79.778
Base-Backbone interact. energy: -1.899
local terms energy: -90.124690
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -20.046
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -22.652
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -444.688778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.688778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.488778 (E_RNA)
where:
Base-Base interactions energy: -259.887
where: short stacking energy: -112.461
Base-Backbone interact. energy: 0.140
local terms energy: -114.742336
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -23.744
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -30.059
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -430.137663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.137663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.337663 (E_RNA)
where:
Base-Base interactions energy: -240.910
where: short stacking energy: -102.480
Base-Backbone interact. energy: -1.910
local terms energy: -113.517636
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -19.132
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -29.603
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -424.199891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.199891 (E_RNA)
where:
Base-Base interactions energy: -245.656
where: short stacking energy: -101.244
Base-Backbone interact. energy: -0.344
local terms energy: -106.199368
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -22.427
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -27.999
Dist. restrs. and SS energy: -72.000 (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: 61
Temperature: 1.050000
Total energy: -423.158152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.158152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.358152 (E_RNA)
where:
Base-Base interactions energy: -248.932
where: short stacking energy: -101.233
Base-Backbone interact. energy: -0.623
local terms energy: -99.803312
where:
bonds (distance) C4'-P energy: -18.135
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -20.024
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -27.363
Dist. restrs. and SS energy: -73.800 (S_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: 61
Temperature: 1.100000
Total energy: -407.044506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.044506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.044506 (E_RNA)
where:
Base-Base interactions energy: -231.589
where: short stacking energy: -97.899
Base-Backbone interact. energy: -0.993
local terms energy: -102.462494
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -22.098
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -7.241
tors. eta vs tors. theta energy: -27.423
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -417.669596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.669596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.269596 (E_RNA)
where:
Base-Base interactions energy: -243.604
where: short stacking energy: -106.291
Base-Backbone interact. energy: -0.035
local terms energy: -105.630012
where:
bonds (distance) C4'-P energy: -12.142
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -27.475
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -397.131889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.131889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.131889 (E_RNA)
where:
Base-Base interactions energy: -229.832
where: short stacking energy: -95.210
Base-Backbone interact. energy: -0.442
local terms energy: -94.857788
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -18.314
flat angles C4'-P-C4' energy: -22.186
flat angles P-C4'-P energy: -8.043
tors. eta vs tors. theta energy: -27.624
Dist. restrs. and SS energy: -72.000 (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: 61
Temperature: 1.250000
Total energy: -386.286553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.286553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.486553 (E_RNA)
where:
Base-Base interactions energy: -220.399
where: short stacking energy: -86.478
Base-Backbone interact. energy: -0.303
local terms energy: -91.784413
where:
bonds (distance) C4'-P energy: -19.172
bonds (distance) P-C4' energy: -16.723
flat angles C4'-P-C4' energy: -24.304
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -21.160
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -368.805106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.805106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.805106 (E_RNA)
where:
Base-Base interactions energy: -210.268
where: short stacking energy: -84.010
Base-Backbone interact. energy: -0.574
local terms energy: -85.963407
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -12.957
flat angles C4'-P-C4' energy: -20.590
flat angles P-C4'-P energy: -7.952
tors. eta vs tors. theta energy: -22.382
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -375.040994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.040994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.840994 (E_RNA)
where:
Base-Base interactions energy: -220.687
where: short stacking energy: -85.473
Base-Backbone interact. energy: 0.690
local terms energy: -84.844471
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -5.092
flat angles C4'-P-C4' energy: -22.207
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -25.620
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -450.107387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.107387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.707387 (E_RNA)
where:
Base-Base interactions energy: -262.119
where: short stacking energy: -110.135
Base-Backbone interact. energy: -0.337
local terms energy: -110.251622
where:
bonds (distance) C4'-P energy: -20.309
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -20.649
flat angles P-C4'-P energy: -11.543
tors. eta vs tors. theta energy: -33.000
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -421.177332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.177332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.377332 (E_RNA)
where:
Base-Base interactions energy: -237.353
where: short stacking energy: -94.296
Base-Backbone interact. energy: -0.341
local terms energy: -109.684015
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -19.473
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -26.534
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -435.716195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.716195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.716195 (E_RNA)
where:
Base-Base interactions energy: -252.011
where: short stacking energy: -106.275
Base-Backbone interact. energy: -0.020
local terms energy: -111.685102
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -20.833
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -30.235
Dist. restrs. and SS energy: -72.000 (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: 62
Temperature: 1.050000
Total energy: -418.171905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.171905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.171905 (E_RNA)
where:
Base-Base interactions energy: -245.022
where: short stacking energy: -100.355
Base-Backbone interact. energy: -0.138
local terms energy: -101.012034
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -20.046
flat angles C4'-P-C4' energy: -19.460
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -26.028
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -419.907338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.907338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.907338 (E_RNA)
where:
Base-Base interactions energy: -242.191
where: short stacking energy: -102.686
Base-Backbone interact. energy: -0.947
local terms energy: -104.769164
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -19.324
flat angles C4'-P-C4' energy: -20.788
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -28.219
Dist. restrs. and SS energy: -72.000 (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: 62
Temperature: 1.150000
Total energy: -400.629066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.629066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.629066 (E_RNA)
where:
Base-Base interactions energy: -227.322
where: short stacking energy: -95.208
Base-Backbone interact. energy: -0.070
local terms energy: -101.237130
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -21.413
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -20.123
Dist. restrs. and SS energy: -72.000 (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: 62
Temperature: 1.200000
Total energy: -400.308611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.308611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.508611 (E_RNA)
where:
Base-Base interactions energy: -222.257
where: short stacking energy: -93.027
Base-Backbone interact. energy: -0.474
local terms energy: -103.778490
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -15.000
flat angles C4'-P-C4' energy: -25.977
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -23.197
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -390.104168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.104168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.104168 (E_RNA)
where:
Base-Base interactions energy: -220.996
where: short stacking energy: -89.863
Base-Backbone interact. energy: -0.045
local terms energy: -97.063802
where:
bonds (distance) C4'-P energy: -19.660
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -21.697
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -24.282
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -399.516440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.516440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.516440 (E_RNA)
where:
Base-Base interactions energy: -222.314
where: short stacking energy: -88.119
Base-Backbone interact. energy: -0.019
local terms energy: -105.183926
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -22.550
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -21.105
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -386.844287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.844287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.044287 (E_RNA)
where:
Base-Base interactions energy: -210.374
where: short stacking energy: -83.508
Base-Backbone interact. energy: -0.347
local terms energy: -102.323812
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -19.340
tors. eta vs tors. theta energy: -22.157
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -446.463264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.463264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.063264 (E_RNA)
where:
Base-Base interactions energy: -262.463
where: short stacking energy: -106.995
Base-Backbone interact. energy: 0.312
local terms energy: -106.912604
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -28.556
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -435.672509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.672509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.672509 (E_RNA)
where:
Base-Base interactions energy: -251.960
where: short stacking energy: -110.375
Base-Backbone interact. energy: -0.493
local terms energy: -111.219187
where:
bonds (distance) C4'-P energy: -12.845
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -22.582
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -32.393
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -413.206392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.206392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.206392 (E_RNA)
where:
Base-Base interactions energy: -240.853
where: short stacking energy: -98.917
Base-Backbone interact. energy: -0.463
local terms energy: -99.890240
where:
bonds (distance) C4'-P energy: -18.745
bonds (distance) P-C4' energy: -21.357
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -25.957
Dist. restrs. and SS energy: -72.000 (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: 63
Temperature: 1.050000
Total energy: -422.294113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.294113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.094113 (E_RNA)
where:
Base-Base interactions energy: -245.261
where: short stacking energy: -103.481
Base-Backbone interact. energy: -0.366
local terms energy: -106.467090
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -19.917
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -27.605
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -414.185497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.185497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.185497 (E_RNA)
where:
Base-Base interactions energy: -234.105
where: short stacking energy: -101.355
Base-Backbone interact. energy: -0.213
local terms energy: -107.866710
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -21.445
flat angles P-C4'-P energy: -14.995
tors. eta vs tors. theta energy: -27.897
Dist. restrs. and SS energy: -72.000 (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: 63
Temperature: 1.150000
Total energy: -404.452867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.452867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.652867 (E_RNA)
where:
Base-Base interactions energy: -225.489
where: short stacking energy: -93.169
Base-Backbone interact. energy: -0.004
local terms energy: -105.159962
where:
bonds (distance) C4'-P energy: -18.650
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -24.291
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -26.823
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -385.046611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.046611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.046611 (E_RNA)
where:
Base-Base interactions energy: -212.126
where: short stacking energy: -87.316
Base-Backbone interact. energy: -0.680
local terms energy: -100.240213
where:
bonds (distance) C4'-P energy: -20.486
bonds (distance) P-C4' energy: -23.462
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -23.166
Dist. restrs. and SS energy: -72.000 (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: 63
Temperature: 1.250000
Total energy: -392.626627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.626627 (E_RNA)
where:
Base-Base interactions energy: -224.795
where: short stacking energy: -86.973
Base-Backbone interact. energy: -0.072
local terms energy: -95.759075
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -23.575
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -382.300319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.100319 (E_RNA)
where:
Base-Base interactions energy: -228.022
where: short stacking energy: -96.472
Base-Backbone interact. energy: -0.096
local terms energy: -83.982050
where:
bonds (distance) C4'-P energy: -11.910
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -19.994
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -24.134
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -379.590972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.590972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.590972 (E_RNA)
where:
Base-Base interactions energy: -214.257
where: short stacking energy: -85.194
Base-Backbone interact. energy: -1.084
local terms energy: -92.250941
where:
bonds (distance) C4'-P energy: -19.473
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -13.542
tors. eta vs tors. theta energy: -19.407
Dist. restrs. and SS energy: -72.000 (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: 64
Temperature: 0.900000
Total energy: -439.103962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.103962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.303962 (E_RNA)
where:
Base-Base interactions energy: -250.320
where: short stacking energy: -103.211
Base-Backbone interact. energy: -1.189
local terms energy: -113.794779
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -25.622
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -446.879707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.879707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.479707 (E_RNA)
where:
Base-Base interactions energy: -249.534
where: short stacking energy: -108.850
Base-Backbone interact. energy: -0.125
local terms energy: -119.820948
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -27.059
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -28.712
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -414.810110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.810110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.010110 (E_RNA)
where:
Base-Base interactions energy: -229.976
where: short stacking energy: -91.269
Base-Backbone interact. energy: -1.879
local terms energy: -109.154597
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -23.223
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -427.986484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.986484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.786484 (E_RNA)
where:
Base-Base interactions energy: -242.109
where: short stacking energy: -104.718
Base-Backbone interact. energy: -0.719
local terms energy: -114.958984
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -24.600
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -30.198
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -417.652562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.652562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.452562 (E_RNA)
where:
Base-Base interactions energy: -240.964
where: short stacking energy: -97.620
Base-Backbone interact. energy: -0.190
local terms energy: -106.298270
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -19.772
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -24.228
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -395.625037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.625037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.625037 (E_RNA)
where:
Base-Base interactions energy: -223.602
where: short stacking energy: -84.533
Base-Backbone interact. energy: 0.505
local terms energy: -100.527450
where:
bonds (distance) C4'-P energy: -19.230
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: -72.000 (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: 64
Temperature: 1.200000
Total energy: -387.814437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.814437 (E_RNA)
where:
Base-Base interactions energy: -214.712
where: short stacking energy: -90.395
Base-Backbone interact. energy: -0.157
local terms energy: -100.944865
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -21.634
flat angles C4'-P-C4' energy: -25.588
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -20.718
Dist. restrs. and SS energy: -72.000 (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: 64
Temperature: 1.250000
Total energy: -389.898528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.898528 (E_RNA)
where:
Base-Base interactions energy: -220.401
where: short stacking energy: -87.609
Base-Backbone interact. energy: -0.103
local terms energy: -97.394973
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -22.067
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -370.663208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.663208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.263208 (E_RNA)
where:
Base-Base interactions energy: -212.667
where: short stacking energy: -82.495
Base-Backbone interact. energy: -0.186
local terms energy: -89.409412
where:
bonds (distance) C4'-P energy: -12.950
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -374.772771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.772771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.772771 (E_RNA)
where:
Base-Base interactions energy: -214.389
where: short stacking energy: -83.551
Base-Backbone interact. energy: -0.902
local terms energy: -87.481354
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -21.362
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -16.924
Dist. restrs. and SS energy: -72.000 (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: 65
Temperature: 0.900000
Total energy: -442.285351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.485351 (E_RNA)
where:
Base-Base interactions energy: -253.503
where: short stacking energy: -99.092
Base-Backbone interact. energy: 0.772
local terms energy: -115.755204
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -22.754
flat angles C4'-P-C4' energy: -20.415
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -27.035
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -417.904009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.904009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.104009 (E_RNA)
where:
Base-Base interactions energy: -233.022
where: short stacking energy: -99.673
Base-Backbone interact. energy: -1.227
local terms energy: -109.854679
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -14.060
tors. eta vs tors. theta energy: -24.860
Dist. restrs. and SS energy: -73.800 (S_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: 65
Temperature: 1.000000
Total energy: -432.741164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.741164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.141164 (E_RNA)
where:
Base-Base interactions energy: -254.670
where: short stacking energy: -105.114
Base-Backbone interact. energy: -0.442
local terms energy: -102.029999
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -20.766
flat angles C4'-P-C4' energy: -22.714
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -25.222
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -424.639271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.639271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.239271 (E_RNA)
where:
Base-Base interactions energy: -249.432
where: short stacking energy: -96.526
Base-Backbone interact. energy: -0.415
local terms energy: -106.392689
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -22.497
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -24.161
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -431.685349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.685349 (E_RNA)
where:
Base-Base interactions energy: -253.392
where: short stacking energy: -107.089
Base-Backbone interact. energy: -0.062
local terms energy: -106.230683
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -30.639
Dist. restrs. and SS energy: -72.000 (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: 65
Temperature: 1.150000
Total energy: -411.165952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.165952 (E_RNA)
where:
Base-Base interactions energy: -234.272
where: short stacking energy: -92.630
Base-Backbone interact. energy: 0.112
local terms energy: -105.005716
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -23.710
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -25.255
Dist. restrs. and SS energy: -72.000 (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: 65
Temperature: 1.200000
Total energy: -393.277037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.277037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.277037 (E_RNA)
where:
Base-Base interactions energy: -228.653
where: short stacking energy: -87.912
Base-Backbone interact. energy: -0.097
local terms energy: -92.526755
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -20.321
Dist. restrs. and SS energy: -72.000 (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: 65
Temperature: 1.250000
Total energy: -375.410343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.610343 (E_RNA)
where:
Base-Base interactions energy: -208.984
where: short stacking energy: -78.983
Base-Backbone interact. energy: -0.163
local terms energy: -92.462819
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -21.932
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -16.365
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -375.093987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.093987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.093987 (E_RNA)
where:
Base-Base interactions energy: -206.810
where: short stacking energy: -77.057
Base-Backbone interact. energy: -0.227
local terms energy: -96.057555
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -19.727
flat angles P-C4'-P energy: -14.224
tors. eta vs tors. theta energy: -22.186
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -382.973676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.973676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.973676 (E_RNA)
where:
Base-Base interactions energy: -217.384
where: short stacking energy: -88.307
Base-Backbone interact. energy: -0.345
local terms energy: -93.245585
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -18.839
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -21.619
Dist. restrs. and SS energy: -72.000 (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: 66
Temperature: 0.900000
Total energy: -434.673893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.673893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.673893 (E_RNA)
where:
Base-Base interactions energy: -249.858
where: short stacking energy: -102.794
Base-Backbone interact. energy: -0.068
local terms energy: -112.747746
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -22.944
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -27.518
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -419.335316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.535316 (E_RNA)
where:
Base-Base interactions energy: -235.592
where: short stacking energy: -99.467
Base-Backbone interact. energy: -0.289
local terms energy: -109.654862
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -19.029
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -16.447
tors. eta vs tors. theta energy: -27.653
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -430.277797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.277797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.277797 (E_RNA)
where:
Base-Base interactions energy: -255.402
where: short stacking energy: -107.871
Base-Backbone interact. energy: -0.084
local terms energy: -102.791207
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -21.019
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -29.057
Dist. restrs. and SS energy: -72.000 (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: 66
Temperature: 1.050000
Total energy: -428.348977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.348977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.748977 (E_RNA)
where:
Base-Base interactions energy: -248.823
where: short stacking energy: -96.306
Base-Backbone interact. energy: -0.272
local terms energy: -103.654134
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -22.329
flat angles C4'-P-C4' energy: -19.401
flat angles P-C4'-P energy: -9.217
tors. eta vs tors. theta energy: -27.178
Dist. restrs. and SS energy: -75.600 (S_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: 1.100000
Total energy: -410.732719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.732719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.732719 (E_RNA)
where:
Base-Base interactions energy: -244.157
where: short stacking energy: -97.472
Base-Backbone interact. energy: -0.105
local terms energy: -94.470689
where:
bonds (distance) C4'-P energy: -13.389
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -20.225
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -26.714
Dist. restrs. and SS energy: -72.000 (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: 66
Temperature: 1.150000
Total energy: -395.024317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.024317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.824317 (E_RNA)
where:
Base-Base interactions energy: -233.300
where: short stacking energy: -93.243
Base-Backbone interact. energy: -0.365
local terms energy: -91.159081
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -9.606
flat angles C4'-P-C4' energy: -21.097
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -26.908
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -386.736025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.736025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.736025 (E_RNA)
where:
Base-Base interactions energy: -214.215
where: short stacking energy: -90.191
Base-Backbone interact. energy: -0.273
local terms energy: -100.247868
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -21.021
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -24.293
Dist. restrs. and SS energy: -72.000 (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: 66
Temperature: 1.250000
Total energy: -391.154281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.154281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.154281 (E_RNA)
where:
Base-Base interactions energy: -229.914
where: short stacking energy: -95.688
Base-Backbone interact. energy: -0.094
local terms energy: -89.146038
where:
bonds (distance) C4'-P energy: -20.831
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -20.058
flat angles P-C4'-P energy: -7.748
tors. eta vs tors. theta energy: -20.317
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -391.940694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.940694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.940694 (E_RNA)
where:
Base-Base interactions energy: -219.758
where: short stacking energy: -82.640
Base-Backbone interact. energy: -0.204
local terms energy: -99.979013
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -25.086
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -375.022870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.022870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.222870 (E_RNA)
where:
Base-Base interactions energy: -210.244
where: short stacking energy: -78.484
Base-Backbone interact. energy: 3.290
local terms energy: -94.269070
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -23.025
flat angles C4'-P-C4' energy: -18.232
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -21.651
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -443.098841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.298841 (E_RNA)
where:
Base-Base interactions energy: -253.257
where: short stacking energy: -101.790
Base-Backbone interact. energy: -0.256
local terms energy: -115.786688
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -24.555
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -33.844
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -441.674901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.674901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.674901 (E_RNA)
where:
Base-Base interactions energy: -248.210
where: short stacking energy: -106.028
Base-Backbone interact. energy: -0.018
local terms energy: -121.446878
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -31.545
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -412.542369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.542369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.942369 (E_RNA)
where:
Base-Base interactions energy: -225.456
where: short stacking energy: -94.792
Base-Backbone interact. energy: 1.266
local terms energy: -112.752468
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -24.962
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -22.656
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -429.463357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.463357 (E_RNA)
where:
Base-Base interactions energy: -249.030
where: short stacking energy: -106.761
Base-Backbone interact. energy: -0.106
local terms energy: -108.328160
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -27.359
Dist. restrs. and SS energy: -72.000 (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: 67
Temperature: 1.100000
Total energy: -414.426460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.426460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.426460 (E_RNA)
where:
Base-Base interactions energy: -231.746
where: short stacking energy: -97.166
Base-Backbone interact. energy: -0.742
local terms energy: -109.938759
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -25.048
flat angles C4'-P-C4' energy: -19.644
flat angles P-C4'-P energy: -18.180
tors. eta vs tors. theta energy: -25.867
Dist. restrs. and SS energy: -72.000 (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: 67
Temperature: 1.150000
Total energy: -393.533094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.533094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.133094 (E_RNA)
where:
Base-Base interactions energy: -227.606
where: short stacking energy: -91.364
Base-Backbone interact. energy: -0.482
local terms energy: -97.045126
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -20.730
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -24.776
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -382.124228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.324228 (E_RNA)
where:
Base-Base interactions energy: -211.924
where: short stacking energy: -86.495
Base-Backbone interact. energy: -0.197
local terms energy: -96.203471
where:
bonds (distance) C4'-P energy: -19.402
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -21.618
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -377.862724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.862724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.062724 (E_RNA)
where:
Base-Base interactions energy: -225.289
where: short stacking energy: -90.195
Base-Backbone interact. energy: -1.188
local terms energy: -77.585228
where:
bonds (distance) C4'-P energy: -14.613
bonds (distance) P-C4' energy: -14.210
flat angles C4'-P-C4' energy: -17.272
flat angles P-C4'-P energy: -8.343
tors. eta vs tors. theta energy: -23.146
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -381.368554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.368554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.168554 (E_RNA)
where:
Base-Base interactions energy: -212.659
where: short stacking energy: -79.905
Base-Backbone interact. energy: -0.039
local terms energy: -98.470606
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -21.157
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -23.452
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -368.764180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.764180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.764180 (E_RNA)
where:
Base-Base interactions energy: -212.824
where: short stacking energy: -74.674
Base-Backbone interact. energy: -0.462
local terms energy: -83.478459
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -12.751
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -16.451
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -442.176488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.176488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.976488 (E_RNA)
where:
Base-Base interactions energy: -254.637
where: short stacking energy: -108.007
Base-Backbone interact. energy: -0.178
local terms energy: -117.161498
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -34.782
Dist. restrs. and SS energy: -70.200 (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: 2
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -439.418633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.418633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.818633 (E_RNA)
where:
Base-Base interactions energy: -258.499
where: short stacking energy: -107.709
Base-Backbone interact. energy: -0.599
local terms energy: -104.720458
where:
bonds (distance) C4'-P energy: -19.242
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -22.704
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -28.288
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -427.705236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.705236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.105236 (E_RNA)
where:
Base-Base interactions energy: -250.163
where: short stacking energy: -109.721
Base-Backbone interact. energy: -0.046
local terms energy: -101.896323
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -20.128
flat angles C4'-P-C4' energy: -18.831
flat angles P-C4'-P energy: -15.938
tors. eta vs tors. theta energy: -28.617
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -409.108128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.108128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.108128 (E_RNA)
where:
Base-Base interactions energy: -229.922
where: short stacking energy: -91.931
Base-Backbone interact. energy: -0.002
local terms energy: -107.183861
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -20.981
flat angles P-C4'-P energy: -18.302
tors. eta vs tors. theta energy: -25.341
Dist. restrs. and SS energy: -72.000 (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: 68
Temperature: 1.100000
Total energy: -409.153631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.153631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.153631 (E_RNA)
where:
Base-Base interactions energy: -237.961
where: short stacking energy: -96.385
Base-Backbone interact. energy: -0.153
local terms energy: -99.039187
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -21.014
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -14.730
tors. eta vs tors. theta energy: -24.659
Dist. restrs. and SS energy: -72.000 (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: 68
Temperature: 1.150000
Total energy: -395.503175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.503175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.503175 (E_RNA)
where:
Base-Base interactions energy: -226.129
where: short stacking energy: -96.457
Base-Backbone interact. energy: -0.271
local terms energy: -97.102644
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -23.101
flat angles C4'-P-C4' energy: -22.503
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -22.070
Dist. restrs. and SS energy: -72.000 (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: 68
Temperature: 1.200000
Total energy: -391.754854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.554854 (E_RNA)
where:
Base-Base interactions energy: -223.646
where: short stacking energy: -92.187
Base-Backbone interact. energy: -0.852
local terms energy: -97.057146
where:
bonds (distance) C4'-P energy: -17.379
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -23.254
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: -22.153
Dist. restrs. and SS energy: -70.200 (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: 68
Temperature: 1.250000
Total energy: -397.671160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.671160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.471160 (E_RNA)
where:
Base-Base interactions energy: -222.464
where: short stacking energy: -97.206
Base-Backbone interact. energy: -0.226
local terms energy: -104.781034
where:
bonds (distance) C4'-P energy: -19.404
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -22.643
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -28.119
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -379.326194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.326194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.326194 (E_RNA)
where:
Base-Base interactions energy: -224.973
where: short stacking energy: -87.600
Base-Backbone interact. energy: -0.107
local terms energy: -82.245290
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -9.652
tors. eta vs tors. theta energy: -21.332
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -371.925646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.925646 (E_RNA)
where:
Base-Base interactions energy: -217.816
where: short stacking energy: -90.180
Base-Backbone interact. energy: -0.109
local terms energy: -82.000552
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -19.914
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -15.786
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -455.411036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.411036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.411036 (E_RNA)
where:
Base-Base interactions energy: -258.523
where: short stacking energy: -119.524
Base-Backbone interact. energy: -0.005
local terms energy: -124.883437
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -20.698
flat angles C4'-P-C4' energy: -24.110
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -34.874
Dist. restrs. and SS energy: -72.000 (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: 69
Temperature: 0.950000
Total energy: -439.846339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.846339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.846339 (E_RNA)
where:
Base-Base interactions energy: -252.763
where: short stacking energy: -105.745
Base-Backbone interact. energy: -0.969
local terms energy: -114.114630
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -28.200
Dist. restrs. and SS energy: -72.000 (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: 1.000000
Total energy: -439.278095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.278095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.278095 (E_RNA)
where:
Base-Base interactions energy: -252.205
where: short stacking energy: -106.849
Base-Backbone interact. energy: -0.027
local terms energy: -115.046346
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -25.757
flat angles C4'-P-C4' energy: -23.840
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -26.832
Dist. restrs. and SS energy: -72.000 (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: 69
Temperature: 1.050000
Total energy: -410.052087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.052087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.252087 (E_RNA)
where:
Base-Base interactions energy: -233.346
where: short stacking energy: -93.352
Base-Backbone interact. energy: -0.089
local terms energy: -102.817190
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -21.373
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -26.427
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -402.057933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.057933 (E_RNA)
where:
Base-Base interactions energy: -222.222
where: short stacking energy: -93.015
Base-Backbone interact. energy: -0.238
local terms energy: -107.598255
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -24.203
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: -72.000 (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: 69
Temperature: 1.150000
Total energy: -396.926028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.926028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.726028 (E_RNA)
where:
Base-Base interactions energy: -228.327
where: short stacking energy: -92.816
Base-Backbone interact. energy: -0.153
local terms energy: -98.246547
where:
bonds (distance) C4'-P energy: -18.567
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -14.137
tors. eta vs tors. theta energy: -22.952
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -388.214592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.214592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.214592 (E_RNA)
where:
Base-Base interactions energy: -219.360
where: short stacking energy: -84.742
Base-Backbone interact. energy: 1.027
local terms energy: -97.881393
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -23.769
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -19.747
Dist. restrs. and SS energy: -72.000 (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: 69
Temperature: 1.250000
Total energy: -395.164232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.164232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.564232 (E_RNA)
where:
Base-Base interactions energy: -224.016
where: short stacking energy: -89.068
Base-Backbone interact. energy: -0.544
local terms energy: -95.003844
where:
bonds (distance) C4'-P energy: -18.029
bonds (distance) P-C4' energy: -19.152
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -20.232
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -403.790763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.790763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.590763 (E_RNA)
where:
Base-Base interactions energy: -241.130
where: short stacking energy: -103.991
Base-Backbone interact. energy: -0.674
local terms energy: -91.786894
where:
bonds (distance) C4'-P energy: -17.317
bonds (distance) P-C4' energy: -15.063
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -26.350
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -376.847181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.647181 (E_RNA)
where:
Base-Base interactions energy: -215.005
where: short stacking energy: -88.221
Base-Backbone interact. energy: -1.605
local terms energy: -90.037005
where:
bonds (distance) C4'-P energy: -15.286
bonds (distance) P-C4' energy: -17.003
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -25.030
Dist. restrs. and SS energy: -70.200 (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: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -433.506395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.506395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.706395 (E_RNA)
where:
Base-Base interactions energy: -242.333
where: short stacking energy: -97.793
Base-Backbone interact. energy: -0.263
local terms energy: -117.110213
where:
bonds (distance) C4'-P energy: -20.969
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -24.362
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -27.406
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -450.053353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.053353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.053353 (E_RNA)
where:
Base-Base interactions energy: -257.302
where: short stacking energy: -111.402
Base-Backbone interact. energy: -0.004
local terms energy: -120.747801
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -21.112
flat angles C4'-P-C4' energy: -24.436
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -34.811
Dist. restrs. and SS energy: -72.000 (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: 70
Temperature: 1.000000
Total energy: -435.622372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.622372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.622372 (E_RNA)
where:
Base-Base interactions energy: -248.178
where: short stacking energy: -105.447
Base-Backbone interact. energy: -0.284
local terms energy: -115.160312
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -20.956
flat angles C4'-P-C4' energy: -25.244
flat angles P-C4'-P energy: -15.277
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: -72.000 (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: 70
Temperature: 1.050000
Total energy: -421.396491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.396491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.996491 (E_RNA)
where:
Base-Base interactions energy: -230.466
where: short stacking energy: -88.463
Base-Backbone interact. energy: -0.741
local terms energy: -112.788823
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -25.077
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -24.729
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -403.685319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.685319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.685319 (E_RNA)
where:
Base-Base interactions energy: -229.034
where: short stacking energy: -91.261
Base-Backbone interact. energy: -1.894
local terms energy: -100.758219
where:
bonds (distance) C4'-P energy: -19.838
bonds (distance) P-C4' energy: -22.119
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -21.301
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -393.956053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.956053 (E_RNA)
where:
Base-Base interactions energy: -225.758
where: short stacking energy: -90.231
Base-Backbone interact. energy: 0.529
local terms energy: -96.727837
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -23.617
Dist. restrs. and SS energy: -72.000 (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: 70
Temperature: 1.200000
Total energy: -389.603189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.603189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.803189 (E_RNA)
where:
Base-Base interactions energy: -220.187
where: short stacking energy: -88.093
Base-Backbone interact. energy: -0.203
local terms energy: -95.413401
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -22.907
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -22.273
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -391.474274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.474274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.274274 (E_RNA)
where:
Base-Base interactions energy: -225.535
where: short stacking energy: -92.686
Base-Backbone interact. energy: -0.677
local terms energy: -95.062442
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -8.152
tors. eta vs tors. theta energy: -23.762
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -409.830697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.830697 (E_RNA)
where:
Base-Base interactions energy: -234.250
where: short stacking energy: -102.563
Base-Backbone interact. energy: -0.051
local terms energy: -103.529685
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -16.269
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -30.556
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -379.385215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.385215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.385215 (E_RNA)
where:
Base-Base interactions energy: -209.135
where: short stacking energy: -79.522
Base-Backbone interact. energy: -0.293
local terms energy: -97.957436
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -22.688
flat angles P-C4'-P energy: -16.823
tors. eta vs tors. theta energy: -21.724
Dist. restrs. and SS energy: -72.000 (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: 71
Temperature: 0.900000
Total energy: -451.225387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.225387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.225387 (E_RNA)
where:
Base-Base interactions energy: -262.036
where: short stacking energy: -105.703
Base-Backbone interact. energy: -0.044
local terms energy: -117.145612
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -23.757
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -12.613
tors. eta vs tors. theta energy: -32.048
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -456.723217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.723217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.723217 (E_RNA)
where:
Base-Base interactions energy: -265.200
where: short stacking energy: -110.747
Base-Backbone interact. energy: -0.005
local terms energy: -119.518604
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -19.655
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -29.688
Dist. restrs. and SS energy: -72.000 (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: 71
Temperature: 1.000000
Total energy: -442.113716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.113716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.113716 (E_RNA)
where:
Base-Base interactions energy: -255.325
where: short stacking energy: -110.866
Base-Backbone interact. energy: -0.627
local terms energy: -114.161685
where:
bonds (distance) C4'-P energy: -20.062
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -23.505
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -30.443
Dist. restrs. and SS energy: -72.000 (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: 71
Temperature: 1.050000
Total energy: -411.208555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.208555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.208555 (E_RNA)
where:
Base-Base interactions energy: -229.813
where: short stacking energy: -98.930
Base-Backbone interact. energy: -0.780
local terms energy: -108.615499
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -22.027
flat angles C4'-P-C4' energy: -20.121
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -26.085
Dist. restrs. and SS energy: -72.000 (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: 71
Temperature: 1.100000
Total energy: -401.578762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.578762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.178762 (E_RNA)
where:
Base-Base interactions energy: -222.003
where: short stacking energy: -89.385
Base-Backbone interact. energy: -0.408
local terms energy: -101.767715
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -20.655
flat angles C4'-P-C4' energy: -19.163
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -22.840
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -401.672891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.672891 (E_RNA)
where:
Base-Base interactions energy: -221.854
where: short stacking energy: -86.539
Base-Backbone interact. energy: -0.296
local terms energy: -107.522229
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -25.784
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -396.583499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.583499 (E_RNA)
where:
Base-Base interactions energy: -224.168
where: short stacking energy: -92.590
Base-Backbone interact. energy: -0.972
local terms energy: -99.443772
where:
bonds (distance) C4'-P energy: -12.910
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -22.959
Dist. restrs. and SS energy: -72.000 (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: 71
Temperature: 1.250000
Total energy: -398.380213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.380213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.980213 (E_RNA)
where:
Base-Base interactions energy: -234.587
where: short stacking energy: -91.873
Base-Backbone interact. energy: -0.169
local terms energy: -95.223982
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -16.957
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: -26.940
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -372.115555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.115555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.115555 (E_RNA)
where:
Base-Base interactions energy: -213.431
where: short stacking energy: -82.209
Base-Backbone interact. energy: -0.618
local terms energy: -86.065944
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -18.014
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -368.392633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.392633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.192633 (E_RNA)
where:
Base-Base interactions energy: -209.625
where: short stacking energy: -84.264
Base-Backbone interact. energy: -0.112
local terms energy: -88.455467
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -10.685
tors. eta vs tors. theta energy: -21.108
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -452.743579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.743579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.743579 (E_RNA)
where:
Base-Base interactions energy: -259.626
where: short stacking energy: -115.589
Base-Backbone interact. energy: -1.115
local terms energy: -120.003165
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -21.508
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: -30.300
Dist. restrs. and SS energy: -72.000 (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: 72
Temperature: 0.950000
Total energy: -444.158126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.158126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.158126 (E_RNA)
where:
Base-Base interactions energy: -256.776
where: short stacking energy: -102.977
Base-Backbone interact. energy: -0.003
local terms energy: -115.378154
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -28.451
Dist. restrs. and SS energy: -72.000 (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: 72
Temperature: 1.000000
Total energy: -444.910309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.910309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.510309 (E_RNA)
where:
Base-Base interactions energy: -264.359
where: short stacking energy: -103.093
Base-Backbone interact. energy: -0.045
local terms energy: -112.105606
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -28.003
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -411.032912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.032912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.032912 (E_RNA)
where:
Base-Base interactions energy: -230.384
where: short stacking energy: -98.880
Base-Backbone interact. energy: -0.003
local terms energy: -108.646686
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: -29.816
Dist. restrs. and SS energy: -72.000 (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: 72
Temperature: 1.100000
Total energy: -413.385241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.385241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.185241 (E_RNA)
where:
Base-Base interactions energy: -230.610
where: short stacking energy: -80.728
Base-Backbone interact. energy: -1.458
local terms energy: -102.117994
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -21.421
flat angles C4'-P-C4' energy: -23.081
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -23.871
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -391.335356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.335356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.335356 (E_RNA)
where:
Base-Base interactions energy: -219.947
where: short stacking energy: -87.121
Base-Backbone interact. energy: 0.823
local terms energy: -100.211284
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -22.809
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -21.637
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -401.197166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.197166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.997166 (E_RNA)
where:
Base-Base interactions energy: -218.973
where: short stacking energy: -96.471
Base-Backbone interact. energy: -0.028
local terms energy: -111.996246
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -22.135
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -30.686
Dist. restrs. and SS energy: -70.200 (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: 72
Temperature: 1.250000
Total energy: -398.367566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.367566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.967566 (E_RNA)
where:
Base-Base interactions energy: -226.193
where: short stacking energy: -88.682
Base-Backbone interact. energy: -0.018
local terms energy: -103.756534
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -22.811
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -24.548
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -376.204011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.204011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.004011 (E_RNA)
where:
Base-Base interactions energy: -216.476
where: short stacking energy: -79.142
Base-Backbone interact. energy: -0.124
local terms energy: -89.404571
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -20.651
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -374.929426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.929426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.929426 (E_RNA)
where:
Base-Base interactions energy: -221.493
where: short stacking energy: -85.859
Base-Backbone interact. energy: -0.038
local terms energy: -81.398046
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -9.464
tors. eta vs tors. theta energy: -20.076
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -449.875912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.875912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.675912 (E_RNA)
where:
Base-Base interactions energy: -270.752
where: short stacking energy: -118.900
Base-Backbone interact. energy: -0.004
local terms energy: -108.920270
where:
bonds (distance) C4'-P energy: -20.511
bonds (distance) P-C4' energy: -21.837
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -33.697
Dist. restrs. and SS energy: -70.200 (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: 73
Temperature: 0.950000
Total energy: -446.508762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.508762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.708762 (E_RNA)
where:
Base-Base interactions energy: -255.414
where: short stacking energy: -103.298
Base-Backbone interact. energy: -0.045
local terms energy: -117.249805
where:
bonds (distance) C4'-P energy: -20.586
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -21.279
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -32.544
Dist. restrs. and SS energy: -73.800 (S_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: 73
Temperature: 1.000000
Total energy: -441.025599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.025599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.025599 (E_RNA)
where:
Base-Base interactions energy: -253.302
where: short stacking energy: -108.367
Base-Backbone interact. energy: -0.494
local terms energy: -115.229917
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -28.249
Dist. restrs. and SS energy: -72.000 (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: 73
Temperature: 1.050000
Total energy: -427.469371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.469371 (E_RNA)
where:
Base-Base interactions energy: -239.908
where: short stacking energy: -91.186
Base-Backbone interact. energy: -0.198
local terms energy: -106.363338
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -25.865
flat angles C4'-P-C4' energy: -19.412
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -27.244
Dist. restrs. and SS energy: -81.000 (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: 73
Temperature: 1.100000
Total energy: -398.499126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.499126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.299126 (E_RNA)
where:
Base-Base interactions energy: -222.980
where: short stacking energy: -95.322
Base-Backbone interact. energy: 0.001
local terms energy: -105.319932
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -20.270
flat angles C4'-P-C4' energy: -24.070
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -26.568
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -412.198991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.198991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.998991 (E_RNA)
where:
Base-Base interactions energy: -227.517
where: short stacking energy: -100.273
Base-Backbone interact. energy: -0.142
local terms energy: -114.339817
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -23.882
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -27.433
Dist. restrs. and SS energy: -70.200 (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: 73
Temperature: 1.200000
Total energy: -386.743620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.743620 (E_RNA)
where:
Base-Base interactions energy: -229.001
where: short stacking energy: -93.965
Base-Backbone interact. energy: -0.189
local terms energy: -85.553027
where:
bonds (distance) C4'-P energy: -15.106
bonds (distance) P-C4' energy: -13.824
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -21.644
Dist. restrs. and SS energy: -72.000 (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: 73
Temperature: 1.250000
Total energy: -396.467944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.467944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.467944 (E_RNA)
where:
Base-Base interactions energy: -227.111
where: short stacking energy: -93.757
Base-Backbone interact. energy: -0.091
local terms energy: -97.265335
where:
bonds (distance) C4'-P energy: -15.587
bonds (distance) P-C4' energy: -22.777
flat angles C4'-P-C4' energy: -21.335
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -24.840
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -392.321954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.521954 (E_RNA)
where:
Base-Base interactions energy: -225.983
where: short stacking energy: -89.572
Base-Backbone interact. energy: 0.033
local terms energy: -92.571375
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -20.041
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -25.543
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -375.242006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.242006 (E_RNA)
where:
Base-Base interactions energy: -223.405
where: short stacking energy: -85.644
Base-Backbone interact. energy: 0.586
local terms energy: -80.423336
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -21.501
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -16.308
Dist. restrs. and SS energy: -72.000 (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: 74
Temperature: 0.900000
Total energy: -443.460078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.460078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.860078 (E_RNA)
where:
Base-Base interactions energy: -253.835
where: short stacking energy: -107.120
Base-Backbone interact. energy: -1.548
local terms energy: -112.476932
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -24.030
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -28.937
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -435.103880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.103880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.103880 (E_RNA)
where:
Base-Base interactions energy: -246.936
where: short stacking energy: -104.637
Base-Backbone interact. energy: -0.684
local terms energy: -115.483363
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -32.688
Dist. restrs. and SS energy: -72.000 (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: 74
Temperature: 1.000000
Total energy: -428.243354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.243354 (E_RNA)
where:
Base-Base interactions energy: -242.389
where: short stacking energy: -100.577
Base-Backbone interact. energy: -0.797
local terms energy: -104.057439
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -23.128
flat angles C4'-P-C4' energy: -21.763
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -24.476
Dist. restrs. and SS energy: -81.000 (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: 74
Temperature: 1.050000
Total energy: -424.063372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.063372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.063372 (E_RNA)
where:
Base-Base interactions energy: -239.601
where: short stacking energy: -99.314
Base-Backbone interact. energy: -0.342
local terms energy: -112.119412
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -23.744
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -29.494
Dist. restrs. and SS energy: -72.000 (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: 74
Temperature: 1.100000
Total energy: -400.502511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.502511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.302511 (E_RNA)
where:
Base-Base interactions energy: -224.356
where: short stacking energy: -90.465
Base-Backbone interact. energy: -0.049
local terms energy: -105.897030
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -23.952
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -21.968
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -408.750348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.350348 (E_RNA)
where:
Base-Base interactions energy: -231.729
where: short stacking energy: -93.708
Base-Backbone interact. energy: 1.411
local terms energy: -101.031553
where:
bonds (distance) C4'-P energy: -13.592
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -20.615
flat angles P-C4'-P energy: -15.214
tors. eta vs tors. theta energy: -26.354
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -405.181963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.181963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.781963 (E_RNA)
where:
Base-Base interactions energy: -237.042
where: short stacking energy: -90.553
Base-Backbone interact. energy: -0.169
local terms energy: -99.571558
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -13.628
flat angles C4'-P-C4' energy: -20.176
flat angles P-C4'-P energy: -16.962
tors. eta vs tors. theta energy: -31.198
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -387.129933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.329933 (E_RNA)
where:
Base-Base interactions energy: -214.691
where: short stacking energy: -88.502
Base-Backbone interact. energy: -0.599
local terms energy: -98.040161
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -22.309
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -24.790
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -381.425152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.425152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.225152 (E_RNA)
where:
Base-Base interactions energy: -217.474
where: short stacking energy: -87.122
Base-Backbone interact. energy: -0.177
local terms energy: -93.573925
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -19.209
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -385.166697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.166697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.166697 (E_RNA)
where:
Base-Base interactions energy: -221.594
where: short stacking energy: -87.030
Base-Backbone interact. energy: 0.044
local terms energy: -91.616863
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -17.829
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -27.187
Dist. restrs. and SS energy: -72.000 (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: 75
Temperature: 0.900000
Total energy: -448.541389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.541389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.941389 (E_RNA)
where:
Base-Base interactions energy: -254.442
where: short stacking energy: -112.172
Base-Backbone interact. energy: -1.101
local terms energy: -117.398431
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -21.287
flat angles C4'-P-C4' energy: -25.535
flat angles P-C4'-P energy: -17.035
tors. eta vs tors. theta energy: -29.298
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -436.722824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.722824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.722824 (E_RNA)
where:
Base-Base interactions energy: -256.931
where: short stacking energy: -109.656
Base-Backbone interact. energy: -0.057
local terms energy: -107.735084
where:
bonds (distance) C4'-P energy: -21.932
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -30.203
Dist. restrs. and SS energy: -72.000 (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: 75
Temperature: 1.000000
Total energy: -431.283773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.283773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.283773 (E_RNA)
where:
Base-Base interactions energy: -246.576
where: short stacking energy: -95.986
Base-Backbone interact. energy: -0.245
local terms energy: -103.462652
where:
bonds (distance) C4'-P energy: -21.106
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -21.953
Dist. restrs. and SS energy: -81.000 (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: 75
Temperature: 1.050000
Total energy: -409.987853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.987853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.987853 (E_RNA)
where:
Base-Base interactions energy: -235.244
where: short stacking energy: -100.744
Base-Backbone interact. energy: 0.043
local terms energy: -102.787699
where:
bonds (distance) C4'-P energy: -16.012
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -24.480
flat angles P-C4'-P energy: -15.733
tors. eta vs tors. theta energy: -24.459
Dist. restrs. and SS energy: -72.000 (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: 75
Temperature: 1.100000
Total energy: -418.944059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.944059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.944059 (E_RNA)
where:
Base-Base interactions energy: -244.001
where: short stacking energy: -96.763
Base-Backbone interact. energy: -0.069
local terms energy: -102.874377
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -21.158
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -27.329
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -405.986657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.986657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.786657 (E_RNA)
where:
Base-Base interactions energy: -227.734
where: short stacking energy: -86.566
Base-Backbone interact. energy: -1.599
local terms energy: -97.454277
where:
bonds (distance) C4'-P energy: -21.281
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -24.499
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -20.918
Dist. restrs. and SS energy: -79.200 (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: 4
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -398.040147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.240147 (E_RNA)
where:
Base-Base interactions energy: -235.486
where: short stacking energy: -88.166
Base-Backbone interact. energy: -0.244
local terms energy: -88.510682
where:
bonds (distance) C4'-P energy: -15.569
bonds (distance) P-C4' energy: -15.956
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -27.481
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -383.507872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.507872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.307872 (E_RNA)
where:
Base-Base interactions energy: -222.293
where: short stacking energy: -90.349
Base-Backbone interact. energy: -0.244
local terms energy: -90.771126
where:
bonds (distance) C4'-P energy: -17.695
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -21.671
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -21.950
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -393.450350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.450350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.450350 (E_RNA)
where:
Base-Base interactions energy: -224.217
where: short stacking energy: -89.789
Base-Backbone interact. energy: -0.377
local terms energy: -96.856034
where:
bonds (distance) C4'-P energy: -12.387
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -20.995
flat angles P-C4'-P energy: -14.755
tors. eta vs tors. theta energy: -24.773
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -381.023705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.023705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.223705 (E_RNA)
where:
Base-Base interactions energy: -214.596
where: short stacking energy: -82.973
Base-Backbone interact. energy: -0.144
local terms energy: -92.483576
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -21.625
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -20.904
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -442.384267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.384267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.384267 (E_RNA)
where:
Base-Base interactions energy: -263.419
where: short stacking energy: -99.810
Base-Backbone interact. energy: -0.136
local terms energy: -106.830147
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -21.665
flat angles P-C4'-P energy: -16.240
tors. eta vs tors. theta energy: -25.023
Dist. restrs. and SS energy: -72.000 (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: 76
Temperature: 0.950000
Total energy: -444.954743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.954743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.354743 (E_RNA)
where:
Base-Base interactions energy: -252.412
where: short stacking energy: -107.175
Base-Backbone interact. energy: 1.367
local terms energy: -118.309778
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -23.741
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -29.054
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -430.306936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.306936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.306936 (E_RNA)
where:
Base-Base interactions energy: -241.371
where: short stacking energy: -97.518
Base-Backbone interact. energy: -1.037
local terms energy: -106.899157
where:
bonds (distance) C4'-P energy: -19.839
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -25.434
Dist. restrs. and SS energy: -81.000 (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: 76
Temperature: 1.050000
Total energy: -406.979120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.979120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.979120 (E_RNA)
where:
Base-Base interactions energy: -226.692
where: short stacking energy: -94.942
Base-Backbone interact. energy: -0.080
local terms energy: -108.206735
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -21.129
flat angles C4'-P-C4' energy: -23.453
flat angles P-C4'-P energy: -17.678
tors. eta vs tors. theta energy: -24.695
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -411.293350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.293350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.093350 (E_RNA)
where:
Base-Base interactions energy: -230.738
where: short stacking energy: -100.717
Base-Backbone interact. energy: -0.604
local terms energy: -100.752181
where:
bonds (distance) C4'-P energy: -15.873
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -26.673
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -411.580306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.580306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.380306 (E_RNA)
where:
Base-Base interactions energy: -234.426
where: short stacking energy: -100.239
Base-Backbone interact. energy: -0.255
local terms energy: -106.699622
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -20.567
flat angles C4'-P-C4' energy: -21.729
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -28.377
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -378.201208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.201208 (E_RNA)
where:
Base-Base interactions energy: -212.910
where: short stacking energy: -86.653
Base-Backbone interact. energy: 0.798
local terms energy: -94.089193
where:
bonds (distance) C4'-P energy: -16.124
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -20.082
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -21.149
Dist. restrs. and SS energy: -72.000 (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: 76
Temperature: 1.250000
Total energy: -398.205111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.205111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.005111 (E_RNA)
where:
Base-Base interactions energy: -232.904
where: short stacking energy: -92.856
Base-Backbone interact. energy: 0.043
local terms energy: -95.143737
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -13.708
flat angles C4'-P-C4' energy: -14.843
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -27.882
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -377.400599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.400599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.800599 (E_RNA)
where:
Base-Base interactions energy: -205.489
where: short stacking energy: -77.951
Base-Backbone interact. energy: 1.426
local terms energy: -97.737856
where:
bonds (distance) C4'-P energy: -21.837
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -20.520
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -17.954
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -381.865405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.865405 (E_RNA)
where:
Base-Base interactions energy: -221.724
where: short stacking energy: -88.865
Base-Backbone interact. energy: -0.414
local terms energy: -87.727747
where:
bonds (distance) C4'-P energy: -9.751
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -23.011
flat angles P-C4'-P energy: -5.923
tors. eta vs tors. theta energy: -30.784
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -444.113438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.113438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.713438 (E_RNA)
where:
Base-Base interactions energy: -254.839
where: short stacking energy: -109.463
Base-Backbone interact. energy: -1.077
local terms energy: -110.797558
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -26.023
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -29.799
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -438.524410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.524410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.724410 (E_RNA)
where:
Base-Base interactions energy: -250.958
where: short stacking energy: -100.739
Base-Backbone interact. energy: -0.095
local terms energy: -113.670718
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -23.004
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -32.376
Dist. restrs. and SS energy: -73.800 (S_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: 77
Temperature: 1.000000
Total energy: -419.249039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.249039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.049039 (E_RNA)
where:
Base-Base interactions energy: -239.128
where: short stacking energy: -90.352
Base-Backbone interact. energy: -0.110
local terms energy: -100.810744
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -13.700
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -23.909
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -417.891131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.891131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.091131 (E_RNA)
where:
Base-Base interactions energy: -232.523
where: short stacking energy: -105.342
Base-Backbone interact. energy: -0.488
local terms energy: -111.080087
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -30.094
Dist. restrs. and SS energy: -73.800 (S_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: 77
Temperature: 1.100000
Total energy: -401.775995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.775995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.775995 (E_RNA)
where:
Base-Base interactions energy: -223.199
where: short stacking energy: -87.446
Base-Backbone interact. energy: 0.440
local terms energy: -107.017476
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -16.709
tors. eta vs tors. theta energy: -22.978
Dist. restrs. and SS energy: -72.000 (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: 77
Temperature: 1.150000
Total energy: -389.850906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.850906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.850906 (E_RNA)
where:
Base-Base interactions energy: -217.306
where: short stacking energy: -84.263
Base-Backbone interact. energy: -0.128
local terms energy: -100.416287
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -22.583
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: -72.000 (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: 77
Temperature: 1.200000
Total energy: -399.710497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.710497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.910497 (E_RNA)
where:
Base-Base interactions energy: -226.928
where: short stacking energy: -92.505
Base-Backbone interact. energy: -0.774
local terms energy: -107.208857
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -20.984
flat angles C4'-P-C4' energy: -25.209
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -29.863
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -395.784366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.984366 (E_RNA)
where:
Base-Base interactions energy: -219.484
where: short stacking energy: -90.193
Base-Backbone interact. energy: -0.669
local terms energy: -101.831456
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -27.046
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -398.136342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.136342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.536342 (E_RNA)
where:
Base-Base interactions energy: -224.260
where: short stacking energy: -89.638
Base-Backbone interact. energy: -0.389
local terms energy: -97.887431
where:
bonds (distance) C4'-P energy: -17.152
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -20.889
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -26.507
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -376.346300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.346300 (E_RNA)
where:
Base-Base interactions energy: -207.448
where: short stacking energy: -78.673
Base-Backbone interact. energy: 0.419
local terms energy: -97.316997
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -21.768
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -20.674
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -444.247625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.247625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.847625 (E_RNA)
where:
Base-Base interactions energy: -258.815
where: short stacking energy: -99.152
Base-Backbone interact. energy: -0.442
local terms energy: -107.590305
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -20.654
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -26.758
Dist. restrs. and SS energy: -77.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -445.021988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.021988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.821988 (E_RNA)
where:
Base-Base interactions energy: -255.270
where: short stacking energy: -112.818
Base-Backbone interact. energy: -0.001
local terms energy: -119.550174
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -23.735
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -33.730
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -432.678524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.878524 (E_RNA)
where:
Base-Base interactions energy: -248.775
where: short stacking energy: -90.668
Base-Backbone interact. energy: -0.130
local terms energy: -100.974147
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -22.056
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -19.398
Dist. restrs. and SS energy: -82.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -411.157470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.157470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.957470 (E_RNA)
where:
Base-Base interactions energy: -230.223
where: short stacking energy: -99.061
Base-Backbone interact. energy: 0.354
local terms energy: -111.088561
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -29.440
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -393.619191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.619191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.619191 (E_RNA)
where:
Base-Base interactions energy: -221.108
where: short stacking energy: -87.764
Base-Backbone interact. energy: -0.568
local terms energy: -99.943780
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -24.144
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -22.845
Dist. restrs. and SS energy: -72.000 (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: 78
Temperature: 1.150000
Total energy: -399.996941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.996941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.996941 (E_RNA)
where:
Base-Base interactions energy: -220.797
where: short stacking energy: -91.825
Base-Backbone interact. energy: -0.125
local terms energy: -107.074448
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -25.266
Dist. restrs. and SS energy: -72.000 (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: 78
Temperature: 1.200000
Total energy: -406.226821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.226821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.226821 (E_RNA)
where:
Base-Base interactions energy: -241.389
where: short stacking energy: -102.370
Base-Backbone interact. energy: -0.084
local terms energy: -92.753918
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -14.280
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -7.760
tors. eta vs tors. theta energy: -26.065
Dist. restrs. and SS energy: -72.000 (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: 78
Temperature: 1.250000
Total energy: -388.280956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.280956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.480956 (E_RNA)
where:
Base-Base interactions energy: -222.045
where: short stacking energy: -89.435
Base-Backbone interact. energy: 1.016
local terms energy: -93.452802
where:
bonds (distance) C4'-P energy: -14.274
bonds (distance) P-C4' energy: -22.024
flat angles C4'-P-C4' energy: -20.868
flat angles P-C4'-P energy: -11.581
tors. eta vs tors. theta energy: -24.706
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -403.657976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.657976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.057976 (E_RNA)
where:
Base-Base interactions energy: -230.136
where: short stacking energy: -91.048
Base-Backbone interact. energy: -0.022
local terms energy: -97.900786
where:
bonds (distance) C4'-P energy: -19.180
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -26.598
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -377.707967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.707967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.107967 (E_RNA)
where:
Base-Base interactions energy: -217.029
where: short stacking energy: -83.386
Base-Backbone interact. energy: -0.878
local terms energy: -93.200050
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -15.512
tors. eta vs tors. theta energy: -19.411
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -433.722342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.722342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.922342 (E_RNA)
where:
Base-Base interactions energy: -251.164
where: short stacking energy: -97.591
Base-Backbone interact. energy: -0.456
local terms energy: -108.303247
where:
bonds (distance) C4'-P energy: -20.144
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -23.329
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -25.076
Dist. restrs. and SS energy: -73.800 (S_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: 79
Temperature: 0.950000
Total energy: -438.505479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.505479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.505479 (E_RNA)
where:
Base-Base interactions energy: -252.009
where: short stacking energy: -97.666
Base-Backbone interact. energy: -0.135
local terms energy: -114.360645
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -24.265
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -27.248
Dist. restrs. and SS energy: -72.000 (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: 79
Temperature: 1.000000
Total energy: -429.241210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.241210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.641210 (E_RNA)
where:
Base-Base interactions energy: -245.002
where: short stacking energy: -95.237
Base-Backbone interact. energy: -0.167
local terms energy: -99.472642
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -24.370
flat angles C4'-P-C4' energy: -16.557
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -24.185
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -399.632669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.832669 (E_RNA)
where:
Base-Base interactions energy: -224.692
where: short stacking energy: -90.986
Base-Backbone interact. energy: -0.990
local terms energy: -100.150819
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -25.364
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -19.863
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -415.184350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.184350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.384350 (E_RNA)
where:
Base-Base interactions energy: -239.766
where: short stacking energy: -104.962
Base-Backbone interact. energy: -0.200
local terms energy: -101.417876
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -14.134
flat angles C4'-P-C4' energy: -24.658
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -27.917
Dist. restrs. and SS energy: -73.800 (S_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: 79
Temperature: 1.150000
Total energy: -390.882460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.882460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.882460 (E_RNA)
where:
Base-Base interactions energy: -214.586
where: short stacking energy: -91.995
Base-Backbone interact. energy: -0.064
local terms energy: -104.232683
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -24.788
Dist. restrs. and SS energy: -72.000 (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: 79
Temperature: 1.200000
Total energy: -403.827439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.827439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.027439 (E_RNA)
where:
Base-Base interactions energy: -229.176
where: short stacking energy: -92.076
Base-Backbone interact. energy: -0.877
local terms energy: -99.974924
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -24.950
flat angles P-C4'-P energy: -13.280
tors. eta vs tors. theta energy: -22.224
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -396.203109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.203109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.003109 (E_RNA)
where:
Base-Base interactions energy: -233.636
where: short stacking energy: -95.241
Base-Backbone interact. energy: -0.109
local terms energy: -92.257888
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -16.167
flat angles P-C4'-P energy: -8.978
tors. eta vs tors. theta energy: -23.618
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -382.917181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.917181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.917181 (E_RNA)
where:
Base-Base interactions energy: -213.589
where: short stacking energy: -84.796
Base-Backbone interact. energy: -0.492
local terms energy: -96.836651
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -20.739
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -370.316335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.316335 (E_RNA)
where:
Base-Base interactions energy: -207.520
where: short stacking energy: -81.308
Base-Backbone interact. energy: -0.142
local terms energy: -90.653989
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -14.806
flat angles C4'-P-C4' energy: -24.189
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -14.431
Dist. restrs. and SS energy: -72.000 (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: 80
Temperature: 0.900000
Total energy: -447.126332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.126332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.326332 (E_RNA)
where:
Base-Base interactions energy: -251.822
where: short stacking energy: -104.235
Base-Backbone interact. energy: -0.102
local terms energy: -121.402053
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -23.969
flat angles C4'-P-C4' energy: -24.810
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -28.406
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -432.572607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.572607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.572607 (E_RNA)
where:
Base-Base interactions energy: -244.896
where: short stacking energy: -104.441
Base-Backbone interact. energy: -0.110
local terms energy: -115.566583
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -24.639
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -31.612
Dist. restrs. and SS energy: -72.000 (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: 80
Temperature: 1.000000
Total energy: -429.720925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.720925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.320925 (E_RNA)
where:
Base-Base interactions energy: -240.233
where: short stacking energy: -86.736
Base-Backbone interact. energy: -0.219
local terms energy: -102.869357
where:
bonds (distance) C4'-P energy: -24.929
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -23.474
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -397.798076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.798076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.998076 (E_RNA)
where:
Base-Base interactions energy: -221.410
where: short stacking energy: -86.654
Base-Backbone interact. energy: 1.131
local terms energy: -103.718715
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -22.018
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -18.758
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -409.778207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.778207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.778207 (E_RNA)
where:
Base-Base interactions energy: -231.833
where: short stacking energy: -90.115
Base-Backbone interact. energy: -0.091
local terms energy: -105.853589
where:
bonds (distance) C4'-P energy: -21.334
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -24.451
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -23.621
Dist. restrs. and SS energy: -72.000 (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: 80
Temperature: 1.150000
Total energy: -390.697754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.697754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.497754 (E_RNA)
where:
Base-Base interactions energy: -223.521
where: short stacking energy: -91.573
Base-Backbone interact. energy: -0.731
local terms energy: -96.245706
where:
bonds (distance) C4'-P energy: -23.364
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -18.097
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -410.557734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.557734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.557734 (E_RNA)
where:
Base-Base interactions energy: -232.005
where: short stacking energy: -86.766
Base-Backbone interact. energy: -0.130
local terms energy: -106.422571
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -23.780
flat angles P-C4'-P energy: -7.745
tors. eta vs tors. theta energy: -25.854
Dist. restrs. and SS energy: -72.000 (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: 80
Temperature: 1.250000
Total energy: -402.083143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.083143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.283143 (E_RNA)
where:
Base-Base interactions energy: -233.028
where: short stacking energy: -97.714
Base-Backbone interact. energy: -0.697
local terms energy: -94.557343
where:
bonds (distance) C4'-P energy: -15.036
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -10.264
tors. eta vs tors. theta energy: -25.458
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -391.484691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.484691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.484691 (E_RNA)
where:
Base-Base interactions energy: -213.801
where: short stacking energy: -75.656
Base-Backbone interact. energy: -0.181
local terms energy: -105.502015
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -24.686
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -17.643
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -376.695747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.695747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.095747 (E_RNA)
where:
Base-Base interactions energy: -208.279
where: short stacking energy: -84.744
Base-Backbone interact. energy: -1.431
local terms energy: -100.385197
where:
bonds (distance) C4'-P energy: -16.833
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -22.923
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -27.047
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -448.807003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.807003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.607003 (E_RNA)
where:
Base-Base interactions energy: -257.782
where: short stacking energy: -105.187
Base-Backbone interact. energy: -0.204
local terms energy: -120.621462
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -26.450
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -34.054
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -444.340171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.340171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.340171 (E_RNA)
where:
Base-Base interactions energy: -257.505
where: short stacking energy: -110.179
Base-Backbone interact. energy: -0.611
local terms energy: -114.224310
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -22.930
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -33.866
Dist. restrs. and SS energy: -72.000 (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: 81
Temperature: 1.000000
Total energy: -439.474482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.474482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.474482 (E_RNA)
where:
Base-Base interactions energy: -247.071
where: short stacking energy: -95.211
Base-Backbone interact. energy: -0.593
local terms energy: -101.810328
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -22.028
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -24.888
Dist. restrs. and SS energy: -90.000 (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: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -412.597135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.597135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.597135 (E_RNA)
where:
Base-Base interactions energy: -236.283
where: short stacking energy: -97.549
Base-Backbone interact. energy: -0.552
local terms energy: -103.761870
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -24.332
flat angles P-C4'-P energy: -16.418
tors. eta vs tors. theta energy: -27.321
Dist. restrs. and SS energy: -72.000 (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: 81
Temperature: 1.100000
Total energy: -394.297850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.297850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.497850 (E_RNA)
where:
Base-Base interactions energy: -220.424
where: short stacking energy: -89.431
Base-Backbone interact. energy: -0.129
local terms energy: -99.944706
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -20.536
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -22.647
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -419.007450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.007450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.007450 (E_RNA)
where:
Base-Base interactions energy: -241.944
where: short stacking energy: -99.897
Base-Backbone interact. energy: 0.505
local terms energy: -105.567913
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -23.229
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -29.947
Dist. restrs. and SS energy: -72.000 (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: 81
Temperature: 1.200000
Total energy: -379.804256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.804256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.604256 (E_RNA)
where:
Base-Base interactions energy: -212.610
where: short stacking energy: -84.962
Base-Backbone interact. energy: 0.541
local terms energy: -97.534833
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -23.057
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -18.248
Dist. restrs. and SS energy: -70.200 (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: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -375.695757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.495757 (E_RNA)
where:
Base-Base interactions energy: -206.345
where: short stacking energy: -79.996
Base-Backbone interact. energy: -0.169
local terms energy: -98.982373
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -21.571
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -15.651
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -396.597765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.597765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.797765 (E_RNA)
where:
Base-Base interactions energy: -230.606
where: short stacking energy: -89.846
Base-Backbone interact. energy: -0.183
local terms energy: -92.009433
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -25.292
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -379.509820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.509820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.709820 (E_RNA)
where:
Base-Base interactions energy: -208.502
where: short stacking energy: -86.799
Base-Backbone interact. energy: 1.118
local terms energy: -98.325862
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -21.579
flat angles P-C4'-P energy: -8.984
tors. eta vs tors. theta energy: -25.172
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -456.775695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.775695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.775695 (E_RNA)
where:
Base-Base interactions energy: -271.340
where: short stacking energy: -113.820
Base-Backbone interact. energy: -0.039
local terms energy: -113.396123
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -16.324
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -33.453
Dist. restrs. and SS energy: -72.000 (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: 82
Temperature: 0.950000
Total energy: -442.290038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.290038 (E_RNA)
where:
Base-Base interactions energy: -250.184
where: short stacking energy: -103.919
Base-Backbone interact. energy: 0.467
local terms energy: -120.573190
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -22.068
flat angles C4'-P-C4' energy: -25.684
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -29.586
Dist. restrs. and SS energy: -72.000 (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: 82
Temperature: 1.000000
Total energy: -427.969751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.969751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.769751 (E_RNA)
where:
Base-Base interactions energy: -239.435
where: short stacking energy: -101.194
Base-Backbone interact. energy: -0.029
local terms energy: -100.305314
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -17.810
flat angles C4'-P-C4' energy: -17.478
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -23.333
Dist. restrs. and SS energy: -88.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -418.688943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.688943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.688943 (E_RNA)
where:
Base-Base interactions energy: -231.557
where: short stacking energy: -96.200
Base-Backbone interact. energy: -0.566
local terms energy: -114.565380
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -25.871
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -24.395
Dist. restrs. and SS energy: -72.000 (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: 82
Temperature: 1.100000
Total energy: -429.302665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.302665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.502665 (E_RNA)
where:
Base-Base interactions energy: -252.896
where: short stacking energy: -107.810
Base-Backbone interact. energy: -0.188
local terms energy: -111.418396
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -29.321
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -387.510807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.510807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.510807 (E_RNA)
where:
Base-Base interactions energy: -222.985
where: short stacking energy: -89.524
Base-Backbone interact. energy: 1.029
local terms energy: -93.555330
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -15.517
flat angles C4'-P-C4' energy: -20.677
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -19.285
Dist. restrs. and SS energy: -72.000 (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: 82
Temperature: 1.200000
Total energy: -384.930275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.930275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.730275 (E_RNA)
where:
Base-Base interactions energy: -215.661
where: short stacking energy: -92.165
Base-Backbone interact. energy: 0.530
local terms energy: -99.599694
where:
bonds (distance) C4'-P energy: -16.606
bonds (distance) P-C4' energy: -21.629
flat angles C4'-P-C4' energy: -21.596
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -20.727
Dist. restrs. and SS energy: -70.200 (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: 7
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -377.780368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.780368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.580368 (E_RNA)
where:
Base-Base interactions energy: -224.100
where: short stacking energy: -86.370
Base-Backbone interact. energy: -0.291
local terms energy: -83.189161
where:
bonds (distance) C4'-P energy: -8.703
bonds (distance) P-C4' energy: -15.066
flat angles C4'-P-C4' energy: -22.475
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -25.072
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -382.391773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.391773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.591773 (E_RNA)
where:
Base-Base interactions energy: -223.885
where: short stacking energy: -87.888
Base-Backbone interact. energy: 0.585
local terms energy: -85.292122
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -15.704
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -371.539011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.539011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.339011 (E_RNA)
where:
Base-Base interactions energy: -211.244
where: short stacking energy: -76.414
Base-Backbone interact. energy: -0.220
local terms energy: -89.874987
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -21.578
flat angles C4'-P-C4' energy: -19.685
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -19.767
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -445.002455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.002455 (E_RNA)
where:
Base-Base interactions energy: -252.819
where: short stacking energy: -105.564
Base-Backbone interact. energy: -0.100
local terms energy: -120.083646
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -30.398
Dist. restrs. and SS energy: -72.000 (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: 83
Temperature: 0.950000
Total energy: -437.581855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.581855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.981855 (E_RNA)
where:
Base-Base interactions energy: -255.127
where: short stacking energy: -92.320
Base-Backbone interact. energy: -0.245
local terms energy: -97.609359
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -22.052
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -22.425
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -436.631697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.631697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.631697 (E_RNA)
where:
Base-Base interactions energy: -252.740
where: short stacking energy: -110.898
Base-Backbone interact. energy: -0.253
local terms energy: -111.639280
where:
bonds (distance) C4'-P energy: -20.774
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -21.759
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -32.685
Dist. restrs. and SS energy: -72.000 (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: 83
Temperature: 1.050000
Total energy: -415.828523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.828523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.628523 (E_RNA)
where:
Base-Base interactions energy: -232.063
where: short stacking energy: -95.045
Base-Backbone interact. energy: -0.007
local terms energy: -113.558375
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -22.938
flat angles C4'-P-C4' energy: -21.576
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -28.765
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -414.431059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.431059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.631059 (E_RNA)
where:
Base-Base interactions energy: -225.603
where: short stacking energy: -92.107
Base-Backbone interact. energy: 0.202
local terms energy: -115.229997
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -23.658
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -25.948
Dist. restrs. and SS energy: -73.800 (S_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: 83
Temperature: 1.150000
Total energy: -409.824530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.824530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.224530 (E_RNA)
where:
Base-Base interactions energy: -237.768
where: short stacking energy: -95.557
Base-Backbone interact. energy: 0.701
local terms energy: -97.157874
where:
bonds (distance) C4'-P energy: -10.653
bonds (distance) P-C4' energy: -22.276
flat angles C4'-P-C4' energy: -21.770
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -28.356
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -384.237489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.237489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.237489 (E_RNA)
where:
Base-Base interactions energy: -210.678
where: short stacking energy: -90.139
Base-Backbone interact. energy: 0.730
local terms energy: -102.289987
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -21.763
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -15.530
tors. eta vs tors. theta energy: -21.901
Dist. restrs. and SS energy: -72.000 (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: 83
Temperature: 1.250000
Total energy: -388.056215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.256215 (E_RNA)
where:
Base-Base interactions energy: -223.171
where: short stacking energy: -89.667
Base-Backbone interact. energy: -1.651
local terms energy: -89.434717
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -14.806
flat angles C4'-P-C4' energy: -20.988
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -22.000
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -374.027995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.027995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.027995 (E_RNA)
where:
Base-Base interactions energy: -206.518
where: short stacking energy: -81.818
Base-Backbone interact. energy: -0.257
local terms energy: -95.252525
where:
bonds (distance) C4'-P energy: -12.847
bonds (distance) P-C4' energy: -21.209
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -25.297
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -368.022795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.022795 (E_RNA)
where:
Base-Base interactions energy: -205.644
where: short stacking energy: -76.315
Base-Backbone interact. energy: -0.199
local terms energy: -90.179878
where:
bonds (distance) C4'-P energy: -21.027
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -18.584
Dist. restrs. and SS energy: -72.000 (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: 84
Temperature: 0.900000
Total energy: -446.584959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.584959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.984959 (E_RNA)
where:
Base-Base interactions energy: -267.115
where: short stacking energy: -92.842
Base-Backbone interact. energy: 0.281
local terms energy: -95.150471
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -18.509
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -442.538442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.538442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.338442 (E_RNA)
where:
Base-Base interactions energy: -266.809
where: short stacking energy: -110.245
Base-Backbone interact. energy: -0.342
local terms energy: -105.187009
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -29.152
Dist. restrs. and SS energy: -70.200 (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: 84
Temperature: 1.000000
Total energy: -431.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.579682 (E_RNA)
where:
Base-Base interactions energy: -248.683
where: short stacking energy: -107.920
Base-Backbone interact. energy: -0.391
local terms energy: -110.505439
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -14.804
flat angles C4'-P-C4' energy: -23.933
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -32.971
Dist. restrs. and SS energy: -72.000 (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: 84
Temperature: 1.050000
Total energy: -404.745408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.745408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.745408 (E_RNA)
where:
Base-Base interactions energy: -224.201
where: short stacking energy: -94.847
Base-Backbone interact. energy: -0.126
local terms energy: -108.418664
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -16.669
flat angles C4'-P-C4' energy: -21.763
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -24.457
Dist. restrs. and SS energy: -72.000 (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: 84
Temperature: 1.100000
Total energy: -417.489638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.489638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.889638 (E_RNA)
where:
Base-Base interactions energy: -245.497
where: short stacking energy: -100.802
Base-Backbone interact. energy: 0.430
local terms energy: -96.822419
where:
bonds (distance) C4'-P energy: -12.718
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -27.872
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -398.945722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.145722 (E_RNA)
where:
Base-Base interactions energy: -231.489
where: short stacking energy: -88.461
Base-Backbone interact. energy: -1.808
local terms energy: -91.848848
where:
bonds (distance) C4'-P energy: -13.306
bonds (distance) P-C4' energy: -20.552
flat angles C4'-P-C4' energy: -21.259
flat angles P-C4'-P energy: -16.798
tors. eta vs tors. theta energy: -19.934
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -391.681301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.681301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.081301 (E_RNA)
where:
Base-Base interactions energy: -215.535
where: short stacking energy: -87.383
Base-Backbone interact. energy: -0.239
local terms energy: -100.307479
where:
bonds (distance) C4'-P energy: -21.438
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -23.610
Dist. restrs. and SS energy: -75.600 (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: 6
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -368.620376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.620376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.620376 (E_RNA)
where:
Base-Base interactions energy: -211.059
where: short stacking energy: -82.498
Base-Backbone interact. energy: -0.481
local terms energy: -85.080158
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -14.838
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -21.377
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -374.107621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.107621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.907621 (E_RNA)
where:
Base-Base interactions energy: -224.327
where: short stacking energy: -87.837
Base-Backbone interact. energy: -0.120
local terms energy: -79.460776
where:
bonds (distance) C4'-P energy: -13.194
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -7.875
tors. eta vs tors. theta energy: -21.593
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -362.254877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.254877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.454877 (E_RNA)
where:
Base-Base interactions energy: -211.563
where: short stacking energy: -82.324
Base-Backbone interact. energy: -0.198
local terms energy: -85.693801
where:
bonds (distance) C4'-P energy: -12.092
bonds (distance) P-C4' energy: -21.105
flat angles C4'-P-C4' energy: -12.413
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -22.287
Dist. restrs. and SS energy: -64.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -452.644440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.644440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.844440 (E_RNA)
where:
Base-Base interactions energy: -262.008
where: short stacking energy: -97.127
Base-Backbone interact. energy: -0.113
local terms energy: -107.723244
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -21.813
flat angles C4'-P-C4' energy: -26.789
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -20.692
Dist. restrs. and SS energy: -82.800 (S_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: 85
Temperature: 0.950000
Total energy: -449.233005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.233005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.033005 (E_RNA)
where:
Base-Base interactions energy: -255.614
where: short stacking energy: -113.842
Base-Backbone interact. energy: -0.444
local terms energy: -122.974920
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -30.789
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -417.154538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.154538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.154538 (E_RNA)
where:
Base-Base interactions energy: -242.575
where: short stacking energy: -94.195
Base-Backbone interact. energy: -0.173
local terms energy: -102.406976
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -21.880
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -24.488
Dist. restrs. and SS energy: -72.000 (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: 85
Temperature: 1.050000
Total energy: -424.876222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.876222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.676222 (E_RNA)
where:
Base-Base interactions energy: -231.764
where: short stacking energy: -95.715
Base-Backbone interact. energy: -1.146
local terms energy: -112.766780
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -23.497
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -15.144
tors. eta vs tors. theta energy: -26.861
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -407.635186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.635186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.635186 (E_RNA)
where:
Base-Base interactions energy: -233.076
where: short stacking energy: -91.604
Base-Backbone interact. energy: -0.332
local terms energy: -102.227304
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -21.814
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -15.462
tors. eta vs tors. theta energy: -24.606
Dist. restrs. and SS energy: -72.000 (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: 85
Temperature: 1.150000
Total energy: -406.485104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.485104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.685104 (E_RNA)
where:
Base-Base interactions energy: -225.231
where: short stacking energy: -97.207
Base-Backbone interact. energy: -0.947
local terms energy: -106.507038
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -22.989
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -25.533
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -410.661968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.661968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.661968 (E_RNA)
where:
Base-Base interactions energy: -231.128
where: short stacking energy: -98.819
Base-Backbone interact. energy: -0.514
local terms energy: -107.019322
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -24.601
Dist. restrs. and SS energy: -72.000 (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: 85
Temperature: 1.250000
Total energy: -381.156105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.956105 (E_RNA)
where:
Base-Base interactions energy: -215.454
where: short stacking energy: -88.060
Base-Backbone interact. energy: -1.048
local terms energy: -94.454004
where:
bonds (distance) C4'-P energy: -15.603
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -20.167
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -365.338855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.338855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.338855 (E_RNA)
where:
Base-Base interactions energy: -205.958
where: short stacking energy: -77.786
Base-Backbone interact. energy: -0.847
local terms energy: -86.533319
where:
bonds (distance) C4'-P energy: -20.458
bonds (distance) P-C4' energy: -10.861
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -23.335
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -358.912463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.712463 (E_RNA)
where:
Base-Base interactions energy: -199.476
where: short stacking energy: -77.451
Base-Backbone interact. energy: -0.625
local terms energy: -88.611790
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -14.596
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -19.467
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -446.672992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.672992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.472992 (E_RNA)
where:
Base-Base interactions energy: -258.999
where: short stacking energy: -99.031
Base-Backbone interact. energy: -0.311
local terms energy: -108.162718
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -19.950
flat angles C4'-P-C4' energy: -23.937
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -23.569
Dist. restrs. and SS energy: -79.200 (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: 86
Temperature: 0.950000
Total energy: -435.494587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.494587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.494587 (E_RNA)
where:
Base-Base interactions energy: -243.497
where: short stacking energy: -100.963
Base-Backbone interact. energy: -0.105
local terms energy: -119.892555
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -22.286
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -33.032
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -423.911410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.911410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.911410 (E_RNA)
where:
Base-Base interactions energy: -236.617
where: short stacking energy: -98.946
Base-Backbone interact. energy: -0.080
local terms energy: -115.214061
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -23.773
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -30.980
Dist. restrs. and SS energy: -72.000 (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: 86
Temperature: 1.050000
Total energy: -427.764172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.764172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.964172 (E_RNA)
where:
Base-Base interactions energy: -246.818
where: short stacking energy: -103.069
Base-Backbone interact. energy: -0.019
local terms energy: -107.127045
where:
bonds (distance) C4'-P energy: -17.914
bonds (distance) P-C4' energy: -20.571
flat angles C4'-P-C4' energy: -21.136
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -29.158
Dist. restrs. and SS energy: -73.800 (S_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: 86
Temperature: 1.100000
Total energy: -403.009577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.009577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.809577 (E_RNA)
where:
Base-Base interactions energy: -230.528
where: short stacking energy: -95.894
Base-Backbone interact. energy: -0.132
local terms energy: -102.149923
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -22.431
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -24.167
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -400.196028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.196028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.396028 (E_RNA)
where:
Base-Base interactions energy: -224.320
where: short stacking energy: -90.719
Base-Backbone interact. energy: -1.915
local terms energy: -100.160884
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -21.870
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -22.124
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -378.885816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.885816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.485816 (E_RNA)
where:
Base-Base interactions energy: -225.412
where: short stacking energy: -86.241
Base-Backbone interact. energy: 0.333
local terms energy: -85.406343
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -19.362
flat angles P-C4'-P energy: -15.439
tors. eta vs tors. theta energy: -20.137
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -377.857245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.857245 (E_RNA)
where:
Base-Base interactions energy: -212.433
where: short stacking energy: -82.803
Base-Backbone interact. energy: -0.269
local terms energy: -93.154745
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -9.775
tors. eta vs tors. theta energy: -24.223
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -365.028980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.028980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.828980 (E_RNA)
where:
Base-Base interactions energy: -214.496
where: short stacking energy: -81.393
Base-Backbone interact. energy: 3.996
local terms energy: -84.329193
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -14.461
flat angles C4'-P-C4' energy: -19.273
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -15.465
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -350.885839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.885839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.685839 (E_RNA)
where:
Base-Base interactions energy: -198.784
where: short stacking energy: -70.949
Base-Backbone interact. energy: -0.431
local terms energy: -81.471144
where:
bonds (distance) C4'-P energy: -20.532
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -18.368
flat angles P-C4'-P energy: -12.180
tors. eta vs tors. theta energy: -14.338
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -456.475302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.675302 (E_RNA)
where:
Base-Base interactions energy: -254.875
where: short stacking energy: -90.055
Base-Backbone interact. energy: 0.274
local terms energy: -110.074441
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -24.605
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -26.547
Dist. restrs. and SS energy: -91.800 (S_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: 87
Temperature: 0.950000
Total energy: -440.303186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.303186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.303186 (E_RNA)
where:
Base-Base interactions energy: -247.582
where: short stacking energy: -106.019
Base-Backbone interact. energy: -1.546
local terms energy: -119.174895
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -24.816
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -31.198
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -424.909231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.909231 (E_RNA)
where:
Base-Base interactions energy: -250.730
where: short stacking energy: -99.433
Base-Backbone interact. energy: -0.458
local terms energy: -101.720648
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -21.526
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -24.583
Dist. restrs. and SS energy: -72.000 (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: 87
Temperature: 1.050000
Total energy: -413.018426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.018426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.018426 (E_RNA)
where:
Base-Base interactions energy: -238.130
where: short stacking energy: -99.440
Base-Backbone interact. energy: -0.049
local terms energy: -102.839528
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -22.397
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -25.374
Dist. restrs. and SS energy: -72.000 (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: 87
Temperature: 1.100000
Total energy: -415.168225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.168225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.168225 (E_RNA)
where:
Base-Base interactions energy: -241.306
where: short stacking energy: -94.274
Base-Backbone interact. energy: -0.122
local terms energy: -101.739665
where:
bonds (distance) C4'-P energy: -16.171
bonds (distance) P-C4' energy: -21.807
flat angles C4'-P-C4' energy: -22.197
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -25.995
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -417.087907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.087907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.087907 (E_RNA)
where:
Base-Base interactions energy: -245.448
where: short stacking energy: -110.219
Base-Backbone interact. energy: -0.483
local terms energy: -99.156856
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -21.921
flat angles C4'-P-C4' energy: -23.070
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -29.160
Dist. restrs. and SS energy: -72.000 (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: 87
Temperature: 1.200000
Total energy: -402.899170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.899170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.099170 (E_RNA)
where:
Base-Base interactions energy: -227.390
where: short stacking energy: -94.521
Base-Backbone interact. energy: -0.039
local terms energy: -101.669975
where:
bonds (distance) C4'-P energy: -17.293
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -25.520
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -24.247
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -392.155773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.155773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.155773 (E_RNA)
where:
Base-Base interactions energy: -218.720
where: short stacking energy: -92.196
Base-Backbone interact. energy: -0.525
local terms energy: -100.910345
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -23.709
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -377.604142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.604142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.204142 (E_RNA)
where:
Base-Base interactions energy: -210.975
where: short stacking energy: -89.940
Base-Backbone interact. energy: -0.565
local terms energy: -97.663473
where:
bonds (distance) C4'-P energy: -17.259
bonds (distance) P-C4' energy: -20.776
flat angles C4'-P-C4' energy: -25.132
flat angles P-C4'-P energy: -11.755
tors. eta vs tors. theta energy: -22.742
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -365.959696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.959696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.959696 (E_RNA)
where:
Base-Base interactions energy: -196.418
where: short stacking energy: -76.232
Base-Backbone interact. energy: -0.016
local terms energy: -97.525781
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -22.591
flat angles C4'-P-C4' energy: -20.577
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -21.840
Dist. restrs. and SS energy: -72.000 (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: 88
Temperature: 0.900000
Total energy: -451.409481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.409481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.809481 (E_RNA)
where:
Base-Base interactions energy: -252.128
where: short stacking energy: -104.359
Base-Backbone interact. energy: -1.331
local terms energy: -113.350487
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -26.918
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -439.394264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.394264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.394264 (E_RNA)
where:
Base-Base interactions energy: -255.589
where: short stacking energy: -108.635
Base-Backbone interact. energy: -0.035
local terms energy: -111.770847
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -22.488
flat angles C4'-P-C4' energy: -21.717
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: -27.924
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -432.375072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.175072 (E_RNA)
where:
Base-Base interactions energy: -247.556
where: short stacking energy: -108.195
Base-Backbone interact. energy: -0.144
local terms energy: -114.475355
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -29.915
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -410.942561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.942561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.942561 (E_RNA)
where:
Base-Base interactions energy: -237.556
where: short stacking energy: -99.980
Base-Backbone interact. energy: -0.114
local terms energy: -101.272999
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -27.464
flat angles C4'-P-C4' energy: -20.054
flat angles P-C4'-P energy: -11.774
tors. eta vs tors. theta energy: -20.407
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -406.235485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.235485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.035485 (E_RNA)
where:
Base-Base interactions energy: -226.576
where: short stacking energy: -91.578
Base-Backbone interact. energy: -0.025
local terms energy: -109.434717
where:
bonds (distance) C4'-P energy: -23.168
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -19.778
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -25.486
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -417.124659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.124659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.124659 (E_RNA)
where:
Base-Base interactions energy: -239.960
where: short stacking energy: -100.435
Base-Backbone interact. energy: -0.839
local terms energy: -104.325663
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -16.082
flat angles C4'-P-C4' energy: -23.536
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -29.250
Dist. restrs. and SS energy: -72.000 (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: 88
Temperature: 1.200000
Total energy: -398.240786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.240786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.040786 (E_RNA)
where:
Base-Base interactions energy: -225.008
where: short stacking energy: -89.499
Base-Backbone interact. energy: 1.439
local terms energy: -104.472256
where:
bonds (distance) C4'-P energy: -20.856
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -21.961
flat angles P-C4'-P energy: -15.763
tors. eta vs tors. theta energy: -20.966
Dist. restrs. and SS energy: -70.200 (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: 88
Temperature: 1.250000
Total energy: -387.837573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.637573 (E_RNA)
where:
Base-Base interactions energy: -231.986
where: short stacking energy: -96.600
Base-Backbone interact. energy: 0.500
local terms energy: -86.151076
where:
bonds (distance) C4'-P energy: -16.999
bonds (distance) P-C4' energy: -15.956
flat angles C4'-P-C4' energy: -14.417
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -21.809
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -371.953142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.753142 (E_RNA)
where:
Base-Base interactions energy: -207.006
where: short stacking energy: -81.455
Base-Backbone interact. energy: -0.211
local terms energy: -94.536365
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -17.050
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -22.595
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -373.041633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.041633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.041633 (E_RNA)
where:
Base-Base interactions energy: -211.425
where: short stacking energy: -85.345
Base-Backbone interact. energy: -1.398
local terms energy: -88.218230
where:
bonds (distance) C4'-P energy: -8.810
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -21.083
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -20.986
Dist. restrs. and SS energy: -72.000 (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: 89
Temperature: 0.900000
Total energy: -466.578817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.578817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.378817 (E_RNA)
where:
Base-Base interactions energy: -267.384
where: short stacking energy: -95.921
Base-Backbone interact. energy: -0.102
local terms energy: -110.892528
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -23.002
flat angles P-C4'-P energy: -14.523
tors. eta vs tors. theta energy: -26.311
Dist. restrs. and SS energy: -88.200 (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: 9
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -428.740709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.740709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.540709 (E_RNA)
where:
Base-Base interactions energy: -251.131
where: short stacking energy: -105.859
Base-Backbone interact. energy: -0.232
local terms energy: -107.178054
where:
bonds (distance) C4'-P energy: -18.389
bonds (distance) P-C4' energy: -21.857
flat angles C4'-P-C4' energy: -20.980
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -27.979
Dist. restrs. and SS energy: -70.200 (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: 89
Temperature: 1.000000
Total energy: -431.351989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.351989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.351989 (E_RNA)
where:
Base-Base interactions energy: -251.487
where: short stacking energy: -100.330
Base-Backbone interact. energy: 0.954
local terms energy: -108.818691
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -24.475
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -27.947
Dist. restrs. and SS energy: -72.000 (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: 89
Temperature: 1.050000
Total energy: -422.548518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.548518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.548518 (E_RNA)
where:
Base-Base interactions energy: -243.059
where: short stacking energy: -99.687
Base-Backbone interact. energy: -0.756
local terms energy: -106.733774
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -21.200
flat angles C4'-P-C4' energy: -17.993
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -24.870
Dist. restrs. and SS energy: -72.000 (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: 10
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -411.340216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.340216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.340216 (E_RNA)
where:
Base-Base interactions energy: -240.528
where: short stacking energy: -103.114
Base-Backbone interact. energy: -0.704
local terms energy: -98.108393
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -25.033
Dist. restrs. and SS energy: -72.000 (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: 89
Temperature: 1.150000
Total energy: -414.326849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.326849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.326849 (E_RNA)
where:
Base-Base interactions energy: -232.989
where: short stacking energy: -92.869
Base-Backbone interact. energy: -0.637
local terms energy: -108.700556
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -25.143
Dist. restrs. and SS energy: -72.000 (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: 89
Temperature: 1.200000
Total energy: -386.825536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.825536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.825536 (E_RNA)
where:
Base-Base interactions energy: -212.163
where: short stacking energy: -81.324
Base-Backbone interact. energy: -0.178
local terms energy: -102.485159
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -18.122
flat angles C4'-P-C4' energy: -25.365
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -24.903
Dist. restrs. and SS energy: -72.000 (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: 89
Temperature: 1.250000
Total energy: -390.621166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.621166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.821166 (E_RNA)
where:
Base-Base interactions energy: -212.029
where: short stacking energy: -89.251
Base-Backbone interact. energy: -0.279
local terms energy: -104.513023
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -20.000
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -25.543
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -371.415021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.415021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.415021 (E_RNA)
where:
Base-Base interactions energy: -209.069
where: short stacking energy: -80.590
Base-Backbone interact. energy: -0.059
local terms energy: -90.286144
where:
bonds (distance) C4'-P energy: -21.113
bonds (distance) P-C4' energy: -19.851
flat angles C4'-P-C4' energy: -22.828
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -16.124
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -379.777278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.777278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.777278 (E_RNA)
where:
Base-Base interactions energy: -214.913
where: short stacking energy: -88.031
Base-Backbone interact. energy: -0.109
local terms energy: -92.755385
where:
bonds (distance) C4'-P energy: -18.563
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -19.618
flat angles P-C4'-P energy: -13.162
tors. eta vs tors. theta energy: -19.161
Dist. restrs. and SS energy: -72.000 (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: 90
Temperature: 0.900000
Total energy: -457.108118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.108118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.508118 (E_RNA)
where:
Base-Base interactions energy: -260.958
where: short stacking energy: -106.794
Base-Backbone interact. energy: -0.254
local terms energy: -111.295613
where:
bonds (distance) C4'-P energy: -25.557
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -27.497
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -426.872363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.872363 (E_RNA)
where:
Base-Base interactions energy: -244.562
where: short stacking energy: -98.435
Base-Backbone interact. energy: 0.142
local terms energy: -110.452591
where:
bonds (distance) C4'-P energy: -21.701
bonds (distance) P-C4' energy: -19.155
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -26.611
Dist. restrs. and SS energy: -72.000 (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: 90
Temperature: 1.000000
Total energy: -429.183469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.183469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.183469 (E_RNA)
where:
Base-Base interactions energy: -243.905
where: short stacking energy: -109.545
Base-Backbone interact. energy: -0.285
local terms energy: -112.993544
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -22.985
flat angles C4'-P-C4' energy: -23.312
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -32.152
Dist. restrs. and SS energy: -72.000 (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: 90
Temperature: 1.050000
Total energy: -415.077514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.077514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.077514 (E_RNA)
where:
Base-Base interactions energy: -235.448
where: short stacking energy: -92.489
Base-Backbone interact. energy: -1.348
local terms energy: -106.281405
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -21.813
flat angles C4'-P-C4' energy: -18.000
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -25.570
Dist. restrs. and SS energy: -72.000 (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: 90
Temperature: 1.100000
Total energy: -413.560988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.560988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.760988 (E_RNA)
where:
Base-Base interactions energy: -231.190
where: short stacking energy: -99.164
Base-Backbone interact. energy: -1.318
local terms energy: -107.253488
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -27.413
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -406.734185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.734185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.534185 (E_RNA)
where:
Base-Base interactions energy: -234.426
where: short stacking energy: -100.197
Base-Backbone interact. energy: -0.814
local terms energy: -101.294600
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -13.077
tors. eta vs tors. theta energy: -26.709
Dist. restrs. and SS energy: -70.200 (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: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -393.272412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.272412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.072412 (E_RNA)
where:
Base-Base interactions energy: -224.552
where: short stacking energy: -95.909
Base-Backbone interact. energy: -0.093
local terms energy: -98.427348
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -19.833
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -29.099
Dist. restrs. and SS energy: -70.200 (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: 90
Temperature: 1.250000
Total energy: -391.116138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.116138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.116138 (E_RNA)
where:
Base-Base interactions energy: -226.904
where: short stacking energy: -91.439
Base-Backbone interact. energy: -0.555
local terms energy: -91.657517
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -23.372
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -382.300112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.300112 (E_RNA)
where:
Base-Base interactions energy: -216.033
where: short stacking energy: -84.426
Base-Backbone interact. energy: -0.196
local terms energy: -94.071231
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -18.349
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -21.938
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -367.086792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.086792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.886792 (E_RNA)
where:
Base-Base interactions energy: -205.516
where: short stacking energy: -76.291
Base-Backbone interact. energy: -0.635
local terms energy: -90.736187
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -24.239
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -455.067963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.067963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.867963 (E_RNA)
where:
Base-Base interactions energy: -252.773
where: short stacking energy: -96.951
Base-Backbone interact. energy: -1.397
local terms energy: -112.698017
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -24.043
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -25.420
Dist. restrs. and SS energy: -88.200 (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: 91
Temperature: 0.950000
Total energy: -445.471512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.471512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.471512 (E_RNA)
where:
Base-Base interactions energy: -266.966
where: short stacking energy: -112.814
Base-Backbone interact. energy: -0.047
local terms energy: -106.457943
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -31.887
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -409.896509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.896509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.896509 (E_RNA)
where:
Base-Base interactions energy: -240.322
where: short stacking energy: -90.749
Base-Backbone interact. energy: -0.942
local terms energy: -96.633287
where:
bonds (distance) C4'-P energy: -19.288
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -21.904
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: -72.000 (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: 91
Temperature: 1.050000
Total energy: -418.364240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.364240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.364240 (E_RNA)
where:
Base-Base interactions energy: -239.696
where: short stacking energy: -99.699
Base-Backbone interact. energy: -0.153
local terms energy: -106.515626
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -24.884
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -25.136
Dist. restrs. and SS energy: -72.000 (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: 91
Temperature: 1.100000
Total energy: -407.049136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.049136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.849136 (E_RNA)
where:
Base-Base interactions energy: -232.788
where: short stacking energy: -93.780
Base-Backbone interact. energy: 0.246
local terms energy: -104.307741
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -30.065
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -402.858218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.858218 (E_RNA)
where:
Base-Base interactions energy: -236.848
where: short stacking energy: -97.829
Base-Backbone interact. energy: -1.171
local terms energy: -92.839486
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -16.454
flat angles C4'-P-C4' energy: -22.189
flat angles P-C4'-P energy: -7.040
tors. eta vs tors. theta energy: -29.934
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -393.500727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.500727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.300727 (E_RNA)
where:
Base-Base interactions energy: -219.803
where: short stacking energy: -91.493
Base-Backbone interact. energy: -0.279
local terms energy: -103.218966
where:
bonds (distance) C4'-P energy: -21.954
bonds (distance) P-C4' energy: -20.005
flat angles C4'-P-C4' energy: -21.205
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -22.966
Dist. restrs. and SS energy: -70.200 (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: 7
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -398.548255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.548255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.348255 (E_RNA)
where:
Base-Base interactions energy: -229.342
where: short stacking energy: -101.144
Base-Backbone interact. energy: -0.997
local terms energy: -98.009659
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -22.307
flat angles P-C4'-P energy: -15.908
tors. eta vs tors. theta energy: -23.527
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -392.962606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.762606 (E_RNA)
where:
Base-Base interactions energy: -222.991
where: short stacking energy: -96.280
Base-Backbone interact. energy: -0.334
local terms energy: -99.437102
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -20.205
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -26.360
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -373.905623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.905623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.505623 (E_RNA)
where:
Base-Base interactions energy: -212.552
where: short stacking energy: -82.612
Base-Backbone interact. energy: -1.017
local terms energy: -91.936443
where:
bonds (distance) C4'-P energy: -18.332
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -22.075
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -19.653
Dist. restrs. and SS energy: -68.400 (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: 92
Temperature: 0.900000
Total energy: -460.437097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.437097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.837097 (E_RNA)
where:
Base-Base interactions energy: -268.149
where: short stacking energy: -104.791
Base-Backbone interact. energy: 0.813
local terms energy: -108.501202
where:
bonds (distance) C4'-P energy: -20.049
bonds (distance) P-C4' energy: -22.749
flat angles C4'-P-C4' energy: -22.500
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -29.656
Dist. restrs. and SS energy: -84.600 (S_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: 92
Temperature: 0.950000
Total energy: -443.871823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.871823 (E_RNA)
where:
Base-Base interactions energy: -260.675
where: short stacking energy: -107.793
Base-Backbone interact. energy: -0.005
local terms energy: -111.191132
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -22.157
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -27.413
Dist. restrs. and SS energy: -72.000 (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: 92
Temperature: 1.000000
Total energy: -447.272479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.272479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.272479 (E_RNA)
where:
Base-Base interactions energy: -256.444
where: short stacking energy: -106.182
Base-Backbone interact. energy: -0.031
local terms energy: -118.798201
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -17.473
tors. eta vs tors. theta energy: -30.264
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -406.431523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.431523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.631523 (E_RNA)
where:
Base-Base interactions energy: -228.492
where: short stacking energy: -92.795
Base-Backbone interact. energy: -0.105
local terms energy: -104.034786
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -16.522
tors. eta vs tors. theta energy: -23.360
Dist. restrs. and SS energy: -73.800 (S_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: 92
Temperature: 1.100000
Total energy: -421.014783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.214783 (E_RNA)
where:
Base-Base interactions energy: -235.441
where: short stacking energy: -97.920
Base-Backbone interact. energy: -0.279
local terms energy: -111.494920
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -22.147
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -27.313
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -419.059080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.059080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.259080 (E_RNA)
where:
Base-Base interactions energy: -237.452
where: short stacking energy: -100.138
Base-Backbone interact. energy: -0.149
local terms energy: -107.658234
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -28.931
Dist. restrs. and SS energy: -73.800 (S_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: 92
Temperature: 1.200000
Total energy: -391.762063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.762063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.962063 (E_RNA)
where:
Base-Base interactions energy: -216.113
where: short stacking energy: -89.141
Base-Backbone interact. energy: -0.129
local terms energy: -101.719579
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -21.770
flat angles C4'-P-C4' energy: -22.084
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -25.079
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -383.625516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.625516 (E_RNA)
where:
Base-Base interactions energy: -214.236
where: short stacking energy: -84.590
Base-Backbone interact. energy: -0.918
local terms energy: -96.471507
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -13.068
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -24.919
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -377.958494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.958494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.758494 (E_RNA)
where:
Base-Base interactions energy: -213.048
where: short stacking energy: -88.351
Base-Backbone interact. energy: -0.174
local terms energy: -94.536152
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -23.601
flat angles P-C4'-P energy: -13.156
tors. eta vs tors. theta energy: -24.438
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -382.128688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.328688 (E_RNA)
where:
Base-Base interactions energy: -220.666
where: short stacking energy: -85.548
Base-Backbone interact. energy: 1.668
local terms energy: -89.331288
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -22.073
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -16.728
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -450.852906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.852906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.652906 (E_RNA)
where:
Base-Base interactions energy: -252.802
where: short stacking energy: -98.693
Base-Backbone interact. energy: -0.542
local terms energy: -109.308933
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -21.149
flat angles C4'-P-C4' energy: -24.685
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -25.173
Dist. restrs. and SS energy: -88.200 (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: 93
Temperature: 0.950000
Total energy: -440.291069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.291069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.291069 (E_RNA)
where:
Base-Base interactions energy: -252.393
where: short stacking energy: -106.081
Base-Backbone interact. energy: -0.021
local terms energy: -115.877541
where:
bonds (distance) C4'-P energy: -20.435
bonds (distance) P-C4' energy: -25.724
flat angles C4'-P-C4' energy: -21.491
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -31.022
Dist. restrs. and SS energy: -72.000 (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: 93
Temperature: 1.000000
Total energy: -446.082166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.082166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.082166 (E_RNA)
where:
Base-Base interactions energy: -253.489
where: short stacking energy: -110.330
Base-Backbone interact. energy: -0.130
local terms energy: -120.463075
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -21.217
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -31.818
Dist. restrs. and SS energy: -72.000 (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: 93
Temperature: 1.050000
Total energy: -417.958769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.958769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.958769 (E_RNA)
where:
Base-Base interactions energy: -240.611
where: short stacking energy: -96.056
Base-Backbone interact. energy: -0.297
local terms energy: -105.051254
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -24.608
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -28.060
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -392.978069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.978069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.778069 (E_RNA)
where:
Base-Base interactions energy: -224.724
where: short stacking energy: -86.830
Base-Backbone interact. energy: -0.099
local terms energy: -97.955135
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -23.140
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -20.627
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -413.210084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.210084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.410084 (E_RNA)
where:
Base-Base interactions energy: -233.160
where: short stacking energy: -99.461
Base-Backbone interact. energy: -0.931
local terms energy: -105.319160
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -23.185
flat angles C4'-P-C4' energy: -15.165
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -31.473
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -402.178345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.978345 (E_RNA)
where:
Base-Base interactions energy: -220.893
where: short stacking energy: -101.920
Base-Backbone interact. energy: 2.819
local terms energy: -104.903503
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -23.739
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -25.049
Dist. restrs. and SS energy: -79.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -381.066209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.066209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.066209 (E_RNA)
where:
Base-Base interactions energy: -221.693
where: short stacking energy: -90.281
Base-Backbone interact. energy: -1.395
local terms energy: -85.977858
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -17.295
flat angles C4'-P-C4' energy: -17.543
flat angles P-C4'-P energy: -14.621
tors. eta vs tors. theta energy: -19.079
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -373.375727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.375727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.575727 (E_RNA)
where:
Base-Base interactions energy: -204.128
where: short stacking energy: -83.973
Base-Backbone interact. energy: -0.549
local terms energy: -94.899222
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -21.544
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -379.573589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.573589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.573589 (E_RNA)
where:
Base-Base interactions energy: -218.582
where: short stacking energy: -86.517
Base-Backbone interact. energy: -0.484
local terms energy: -88.507200
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -17.780
flat angles C4'-P-C4' energy: -16.638
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -24.362
Dist. restrs. and SS energy: -72.000 (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: 94
Temperature: 0.900000
Total energy: -457.255046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.255046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.455046 (E_RNA)
where:
Base-Base interactions energy: -260.508
where: short stacking energy: -93.121
Base-Backbone interact. energy: -0.903
local terms energy: -104.044135
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -20.030
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -25.164
Dist. restrs. and SS energy: -91.800 (S_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: 94
Temperature: 0.950000
Total energy: -443.283121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.283121 (E_RNA)
where:
Base-Base interactions energy: -253.688
where: short stacking energy: -105.559
Base-Backbone interact. energy: -0.004
local terms energy: -117.591054
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -30.869
Dist. restrs. and SS energy: -72.000 (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: 94
Temperature: 1.000000
Total energy: -431.858732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.858732 (E_RNA)
where:
Base-Base interactions energy: -254.024
where: short stacking energy: -105.026
Base-Backbone interact. energy: -0.015
local terms energy: -105.819666
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -30.959
Dist. restrs. and SS energy: -72.000 (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: 94
Temperature: 1.050000
Total energy: -429.767086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.767086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.767086 (E_RNA)
where:
Base-Base interactions energy: -251.353
where: short stacking energy: -100.568
Base-Backbone interact. energy: -0.188
local terms energy: -106.226004
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -30.014
Dist. restrs. and SS energy: -72.000 (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: 94
Temperature: 1.100000
Total energy: -424.199597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.199597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.399597 (E_RNA)
where:
Base-Base interactions energy: -252.460
where: short stacking energy: -108.119
Base-Backbone interact. energy: -0.185
local terms energy: -97.754515
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -25.457
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -26.374
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -403.249982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.249982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.049982 (E_RNA)
where:
Base-Base interactions energy: -226.514
where: short stacking energy: -97.107
Base-Backbone interact. energy: -0.236
local terms energy: -106.300363
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -20.729
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -28.378
Dist. restrs. and SS energy: -70.200 (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: 6
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -394.076340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.076340 (E_RNA)
where:
Base-Base interactions energy: -227.060
where: short stacking energy: -94.762
Base-Backbone interact. energy: -0.294
local terms energy: -94.723181
where:
bonds (distance) C4'-P energy: -12.549
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -24.049
Dist. restrs. and SS energy: -72.000 (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: 94
Temperature: 1.250000
Total energy: -380.206282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.206282 (E_RNA)
where:
Base-Base interactions energy: -213.422
where: short stacking energy: -86.237
Base-Backbone interact. energy: -0.231
local terms energy: -94.553202
where:
bonds (distance) C4'-P energy: -20.818
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -19.806
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -20.632
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -384.512737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.512737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.512737 (E_RNA)
where:
Base-Base interactions energy: -213.834
where: short stacking energy: -89.045
Base-Backbone interact. energy: -0.238
local terms energy: -98.440566
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -26.611
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -376.212979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.212979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.212979 (E_RNA)
where:
Base-Base interactions energy: -219.648
where: short stacking energy: -79.795
Base-Backbone interact. energy: -0.177
local terms energy: -84.387802
where:
bonds (distance) C4'-P energy: -17.317
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -19.246
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -19.680
Dist. restrs. and SS energy: -72.000 (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: 95
Temperature: 0.900000
Total energy: -447.210579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.210579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.810579 (E_RNA)
where:
Base-Base interactions energy: -256.757
where: short stacking energy: -102.504
Base-Backbone interact. energy: -0.771
local terms energy: -103.282433
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -21.987
flat angles C4'-P-C4' energy: -22.507
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -25.718
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -436.995770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.995770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.995770 (E_RNA)
where:
Base-Base interactions energy: -256.231
where: short stacking energy: -110.557
Base-Backbone interact. energy: 0.187
local terms energy: -108.952395
where:
bonds (distance) C4'-P energy: -20.778
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -15.752
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -32.627
Dist. restrs. and SS energy: -72.000 (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: 95
Temperature: 1.000000
Total energy: -433.750243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.150243 (E_RNA)
where:
Base-Base interactions energy: -251.664
where: short stacking energy: -109.783
Base-Backbone interact. energy: -0.490
local terms energy: -105.996821
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -20.667
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -29.869
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -430.495639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.495639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.895639 (E_RNA)
where:
Base-Base interactions energy: -251.088
where: short stacking energy: -102.500
Base-Backbone interact. energy: -0.483
local terms energy: -103.324276
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -19.751
flat angles C4'-P-C4' energy: -20.931
flat angles P-C4'-P energy: -7.662
tors. eta vs tors. theta energy: -32.698
Dist. restrs. and SS energy: -75.600 (S_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: 95
Temperature: 1.100000
Total energy: -420.638122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.638122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.038122 (E_RNA)
where:
Base-Base interactions energy: -243.746
where: short stacking energy: -102.389
Base-Backbone interact. energy: -1.286
local terms energy: -100.006675
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -22.793
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -27.746
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -418.758979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.758979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.758979 (E_RNA)
where:
Base-Base interactions energy: -233.260
where: short stacking energy: -94.557
Base-Backbone interact. energy: -0.022
local terms energy: -113.476810
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -22.136
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -24.316
Dist. restrs. and SS energy: -72.000 (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: 95
Temperature: 1.200000
Total energy: -395.409682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.409682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.409682 (E_RNA)
where:
Base-Base interactions energy: -220.720
where: short stacking energy: -87.654
Base-Backbone interact. energy: -0.094
local terms energy: -102.595685
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -19.049
flat angles C4'-P-C4' energy: -18.976
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -30.045
Dist. restrs. and SS energy: -72.000 (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: 95
Temperature: 1.250000
Total energy: -401.702516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.702516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.902516 (E_RNA)
where:
Base-Base interactions energy: -220.729
where: short stacking energy: -91.511
Base-Backbone interact. energy: -0.663
local terms energy: -97.511038
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -23.297
flat angles P-C4'-P energy: -13.524
tors. eta vs tors. theta energy: -23.325
Dist. restrs. and SS energy: -82.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -373.651910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.651910 (E_RNA)
where:
Base-Base interactions energy: -211.317
where: short stacking energy: -80.622
Base-Backbone interact. energy: -0.163
local terms energy: -90.171943
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -22.820
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -18.876
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -368.052922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.052922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.852922 (E_RNA)
where:
Base-Base interactions energy: -210.096
where: short stacking energy: -80.803
Base-Backbone interact. energy: -0.367
local terms energy: -87.389958
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -14.416
Dist. restrs. and SS energy: -70.200 (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: 96
Temperature: 0.900000
Total energy: -453.756292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.756292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.756292 (E_RNA)
where:
Base-Base interactions energy: -261.664
where: short stacking energy: -111.275
Base-Backbone interact. energy: 0.370
local terms energy: -120.462123
where:
bonds (distance) C4'-P energy: -18.588
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -32.123
Dist. restrs. and SS energy: -72.000 (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: 96
Temperature: 0.950000
Total energy: -445.257498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.257498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.457498 (E_RNA)
where:
Base-Base interactions energy: -246.016
where: short stacking energy: -94.272
Base-Backbone interact. energy: -0.182
local terms energy: -107.259976
where:
bonds (distance) C4'-P energy: -20.840
bonds (distance) P-C4' energy: -24.042
flat angles C4'-P-C4' energy: -23.388
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -25.744
Dist. restrs. and SS energy: -91.800 (S_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: 96
Temperature: 1.000000
Total energy: -427.338488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.338488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.338488 (E_RNA)
where:
Base-Base interactions energy: -244.646
where: short stacking energy: -104.958
Base-Backbone interact. energy: -0.055
local terms energy: -110.637669
where:
bonds (distance) C4'-P energy: -20.781
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -30.606
Dist. restrs. and SS energy: -72.000 (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: 96
Temperature: 1.050000
Total energy: -427.929461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.329461 (E_RNA)
where:
Base-Base interactions energy: -238.467
where: short stacking energy: -97.650
Base-Backbone interact. energy: -0.108
local terms energy: -113.754673
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -25.980
flat angles P-C4'-P energy: -15.808
tors. eta vs tors. theta energy: -24.960
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -417.405517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.405517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.405517 (E_RNA)
where:
Base-Base interactions energy: -234.027
where: short stacking energy: -98.630
Base-Backbone interact. energy: -0.385
local terms energy: -110.993638
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -22.554
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -31.391
Dist. restrs. and SS energy: -72.000 (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: 96
Temperature: 1.150000
Total energy: -419.346964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.346964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.546964 (E_RNA)
where:
Base-Base interactions energy: -239.686
where: short stacking energy: -92.172
Base-Backbone interact. energy: -1.053
local terms energy: -104.807929
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -20.308
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -26.869
Dist. restrs. and SS energy: -73.800 (S_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: 96
Temperature: 1.200000
Total energy: -409.084823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.084823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.084823 (E_RNA)
where:
Base-Base interactions energy: -225.173
where: short stacking energy: -91.233
Base-Backbone interact. energy: -0.026
local terms energy: -102.885720
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -21.137
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -25.447
Dist. restrs. and SS energy: -81.000 (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: 96
Temperature: 1.250000
Total energy: -391.922932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.922932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.722932 (E_RNA)
where:
Base-Base interactions energy: -219.440
where: short stacking energy: -92.784
Base-Backbone interact. energy: -0.507
local terms energy: -101.776306
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -21.120
flat angles P-C4'-P energy: -16.032
tors. eta vs tors. theta energy: -25.611
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -407.133317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.933317 (E_RNA)
where:
Base-Base interactions energy: -239.307
where: short stacking energy: -104.418
Base-Backbone interact. energy: -0.380
local terms energy: -97.246775
where:
bonds (distance) C4'-P energy: -12.218
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -16.180
tors. eta vs tors. theta energy: -28.813
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -358.363448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.363448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.363448 (E_RNA)
where:
Base-Base interactions energy: -213.706
where: short stacking energy: -74.431
Base-Backbone interact. energy: -0.207
local terms energy: -72.450402
where:
bonds (distance) C4'-P energy: -13.167
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -20.547
flat angles P-C4'-P energy: -8.392
tors. eta vs tors. theta energy: -15.404
Dist. restrs. and SS energy: -72.000 (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: 97
Temperature: 0.900000
Total energy: -452.440879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.440879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.440879 (E_RNA)
where:
Base-Base interactions energy: -263.383
where: short stacking energy: -115.724
Base-Backbone interact. energy: 0.209
local terms energy: -117.266260
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -25.243
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -29.015
Dist. restrs. and SS energy: -72.000 (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: 97
Temperature: 0.950000
Total energy: -435.481250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.481250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.481250 (E_RNA)
where:
Base-Base interactions energy: -260.003
where: short stacking energy: -105.525
Base-Backbone interact. energy: -0.935
local terms energy: -93.543282
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -23.994
Dist. restrs. and SS energy: -81.000 (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: 97
Temperature: 1.000000
Total energy: -424.528157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.528157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.328157 (E_RNA)
where:
Base-Base interactions energy: -246.318
where: short stacking energy: -102.910
Base-Backbone interact. energy: -0.092
local terms energy: -107.918759
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -22.118
flat angles C4'-P-C4' energy: -24.362
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -26.487
Dist. restrs. and SS energy: -70.200 (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: 4
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -436.807180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.807180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.207180 (E_RNA)
where:
Base-Base interactions energy: -249.625
where: short stacking energy: -103.167
Base-Backbone interact. energy: -0.402
local terms energy: -111.180562
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -31.559
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -408.149156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.149156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.149156 (E_RNA)
where:
Base-Base interactions energy: -238.805
where: short stacking energy: -94.152
Base-Backbone interact. energy: -0.751
local terms energy: -96.593255
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -19.240
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -25.565
Dist. restrs. and SS energy: -72.000 (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: 97
Temperature: 1.150000
Total energy: -415.162199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.162199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.162199 (E_RNA)
where:
Base-Base interactions energy: -239.231
where: short stacking energy: -97.938
Base-Backbone interact. energy: -0.406
local terms energy: -103.525854
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -30.946
Dist. restrs. and SS energy: -72.000 (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: 97
Temperature: 1.200000
Total energy: -427.284164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.084164 (E_RNA)
where:
Base-Base interactions energy: -236.859
where: short stacking energy: -96.674
Base-Backbone interact. energy: -0.643
local terms energy: -110.582740
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -14.298
tors. eta vs tors. theta energy: -25.811
Dist. restrs. and SS energy: -79.200 (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: 97
Temperature: 1.250000
Total energy: -398.649187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.649187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.449187 (E_RNA)
where:
Base-Base interactions energy: -230.829
where: short stacking energy: -91.702
Base-Backbone interact. energy: -0.125
local terms energy: -97.495527
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -16.222
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -27.654
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -373.138566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.138566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.138566 (E_RNA)
where:
Base-Base interactions energy: -206.751
where: short stacking energy: -85.605
Base-Backbone interact. energy: 0.682
local terms energy: -95.069123
where:
bonds (distance) C4'-P energy: -12.217
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -23.171
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -24.399
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -366.635687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.635687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.435687 (E_RNA)
where:
Base-Base interactions energy: -212.505
where: short stacking energy: -85.421
Base-Backbone interact. energy: -0.398
local terms energy: -83.532626
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -12.536
flat angles C4'-P-C4' energy: -16.983
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -442.558090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.558090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.958090 (E_RNA)
where:
Base-Base interactions energy: -248.137
where: short stacking energy: -101.841
Base-Backbone interact. energy: -0.768
local terms energy: -109.052678
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -19.762
flat angles C4'-P-C4' energy: -24.725
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -25.793
Dist. restrs. and SS energy: -84.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -436.071955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.071955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.071955 (E_RNA)
where:
Base-Base interactions energy: -248.771
where: short stacking energy: -108.502
Base-Backbone interact. energy: -0.067
local terms energy: -115.233348
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -28.420
Dist. restrs. and SS energy: -72.000 (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: 98
Temperature: 1.000000
Total energy: -429.868332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.868332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.268332 (E_RNA)
where:
Base-Base interactions energy: -245.866
where: short stacking energy: -106.661
Base-Backbone interact. energy: -0.994
local terms energy: -107.408147
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -20.081
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -27.153
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -412.251746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.251746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.851746 (E_RNA)
where:
Base-Base interactions energy: -245.376
where: short stacking energy: -99.197
Base-Backbone interact. energy: -0.124
local terms energy: -98.351759
where:
bonds (distance) C4'-P energy: -20.438
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -21.494
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -20.488
Dist. restrs. and SS energy: -68.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -419.063390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.063390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.263390 (E_RNA)
where:
Base-Base interactions energy: -236.655
where: short stacking energy: -100.374
Base-Backbone interact. energy: -1.115
local terms energy: -107.493398
where:
bonds (distance) C4'-P energy: -21.951
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -23.482
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -24.885
Dist. restrs. and SS energy: -73.800 (S_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: 98
Temperature: 1.150000
Total energy: -411.080268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.080268 (E_RNA)
where:
Base-Base interactions energy: -239.117
where: short stacking energy: -98.051
Base-Backbone interact. energy: -0.972
local terms energy: -98.990995
where:
bonds (distance) C4'-P energy: -20.480
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -21.057
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -24.231
Dist. restrs. and SS energy: -72.000 (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: 98
Temperature: 1.200000
Total energy: -396.380712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.380712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.580712 (E_RNA)
where:
Base-Base interactions energy: -227.422
where: short stacking energy: -90.228
Base-Backbone interact. energy: -0.056
local terms energy: -95.102543
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -23.716
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -398.327999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.327999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.527999 (E_RNA)
where:
Base-Base interactions energy: -220.126
where: short stacking energy: -86.466
Base-Backbone interact. energy: -0.440
local terms energy: -103.962194
where:
bonds (distance) C4'-P energy: -19.934
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -20.974
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -28.113
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -383.938450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.938450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.938450 (E_RNA)
where:
Base-Base interactions energy: -219.660
where: short stacking energy: -88.650
Base-Backbone interact. energy: -0.288
local terms energy: -91.990777
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -20.768
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -21.360
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -377.431351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.431351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.631351 (E_RNA)
where:
Base-Base interactions energy: -214.349
where: short stacking energy: -85.206
Base-Backbone interact. energy: -0.809
local terms energy: -88.473332
where:
bonds (distance) C4'-P energy: -23.540
bonds (distance) P-C4' energy: -12.525
flat angles C4'-P-C4' energy: -20.202
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -19.133
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -444.570451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.570451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.170451 (E_RNA)
where:
Base-Base interactions energy: -258.707
where: short stacking energy: -101.581
Base-Backbone interact. energy: 1.665
local terms energy: -101.128284
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -23.186
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -22.690
Dist. restrs. and SS energy: -86.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -428.332881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.332881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.732881 (E_RNA)
where:
Base-Base interactions energy: -250.784
where: short stacking energy: -104.567
Base-Backbone interact. energy: 1.172
local terms energy: -103.120660
where:
bonds (distance) C4'-P energy: -14.539
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -27.162
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -430.010986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.010986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.010986 (E_RNA)
where:
Base-Base interactions energy: -245.680
where: short stacking energy: -101.410
Base-Backbone interact. energy: -0.009
local terms energy: -112.322422
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -24.779
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -28.762
Dist. restrs. and SS energy: -72.000 (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: 9
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -412.214119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.214119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.414119 (E_RNA)
where:
Base-Base interactions energy: -230.417
where: short stacking energy: -97.429
Base-Backbone interact. energy: -0.187
local terms energy: -107.810001
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -23.213
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -27.691
Dist. restrs. and SS energy: -73.800 (S_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: 99
Temperature: 1.100000
Total energy: -425.672315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.672315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.472315 (E_RNA)
where:
Base-Base interactions energy: -249.327
where: short stacking energy: -106.033
Base-Backbone interact. energy: -0.198
local terms energy: -105.946913
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -30.033
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -408.626320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.626320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.026320 (E_RNA)
where:
Base-Base interactions energy: -231.478
where: short stacking energy: -95.948
Base-Backbone interact. energy: 0.221
local terms energy: -101.768759
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -19.870
flat angles C4'-P-C4' energy: -22.672
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -25.527
Dist. restrs. and SS energy: -75.600 (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: 2
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -410.012113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.012113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.212113 (E_RNA)
where:
Base-Base interactions energy: -222.497
where: short stacking energy: -92.653
Base-Backbone interact. energy: -0.338
local terms energy: -113.377004
where:
bonds (distance) C4'-P energy: -20.036
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -24.054
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -29.646
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -398.441789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.441789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.641789 (E_RNA)
where:
Base-Base interactions energy: -223.564
where: short stacking energy: -93.087
Base-Backbone interact. energy: -0.370
local terms energy: -100.708049
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -24.785
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -25.067
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -363.070772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.070772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.070772 (E_RNA)
where:
Base-Base interactions energy: -203.909
where: short stacking energy: -76.587
Base-Backbone interact. energy: -0.541
local terms energy: -86.620916
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -17.241
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -374.973926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.973926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.773926 (E_RNA)
where:
Base-Base interactions energy: -208.931
where: short stacking energy: -69.616
Base-Backbone interact. energy: 0.011
local terms energy: -95.853905
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -23.639
flat angles C4'-P-C4' energy: -22.406
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -12.341
Dist. restrs. and SS energy: -70.200 (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: 5
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -459.647752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.647752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.647752 (E_RNA)
where:
Base-Base interactions energy: -265.747
where: short stacking energy: -100.676
Base-Backbone interact. energy: -0.054
local terms energy: -103.846813
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -21.346
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -25.130
Dist. restrs. and SS energy: -90.000 (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: 100
Temperature: 0.950000
Total energy: -432.220497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.220497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.620497 (E_RNA)
where:
Base-Base interactions energy: -245.419
where: short stacking energy: -100.918
Base-Backbone interact. energy: 0.319
local terms energy: -111.519880
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -20.252
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -28.698
Dist. restrs. and SS energy: -75.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -432.941664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.941664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.741664 (E_RNA)
where:
Base-Base interactions energy: -247.981
where: short stacking energy: -105.206
Base-Backbone interact. energy: -0.031
local terms energy: -114.729885
where:
bonds (distance) C4'-P energy: -16.088
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -30.449
Dist. restrs. and SS energy: -70.200 (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: 9
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -424.477736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.477736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.277736 (E_RNA)
where:
Base-Base interactions energy: -247.862
where: short stacking energy: -105.317
Base-Backbone interact. energy: 0.426
local terms energy: -106.841783
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -26.541
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -412.917613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.917613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.717613 (E_RNA)
where:
Base-Base interactions energy: -232.790
where: short stacking energy: -94.020
Base-Backbone interact. energy: -0.162
local terms energy: -109.765537
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -21.958
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -29.515
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -389.844076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.844076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.844076 (E_RNA)
where:
Base-Base interactions energy: -231.184
where: short stacking energy: -98.304
Base-Backbone interact. energy: -0.286
local terms energy: -86.374634
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -15.746
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: -72.000 (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: 100
Temperature: 1.200000
Total energy: -401.691446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.691446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.691446 (E_RNA)
where:
Base-Base interactions energy: -231.162
where: short stacking energy: -99.292
Base-Backbone interact. energy: -0.260
local terms energy: -89.269806
where:
bonds (distance) C4'-P energy: -10.357
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -22.510
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -21.135
Dist. restrs. and SS energy: -81.000 (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: 100
Temperature: 1.250000
Total energy: -391.510575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.510575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.910575 (E_RNA)
where:
Base-Base interactions energy: -221.555
where: short stacking energy: -89.642
Base-Backbone interact. energy: -0.025
local terms energy: -103.330897
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -20.396
flat angles P-C4'-P energy: -14.590
tors. eta vs tors. theta energy: -21.765
Dist. restrs. and SS energy: -66.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -377.031600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.031600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.831600 (E_RNA)
where:
Base-Base interactions energy: -215.492
where: short stacking energy: -92.615
Base-Backbone interact. energy: 1.844
local terms energy: -93.183080
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -15.126
tors. eta vs tors. theta energy: -20.660
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -375.107585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.107585 (E_RNA)
where:
Base-Base interactions energy: -210.064
where: short stacking energy: -83.258
Base-Backbone interact. energy: -1.046
local terms energy: -91.997296
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -16.322
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -17.415
Dist. restrs. and SS energy: -72.000 (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: 101
Temperature: 0.900000
Total energy: -442.595323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.595323 (E_RNA)
where:
Base-Base interactions energy: -252.902
where: short stacking energy: -92.948
Base-Backbone interact. energy: -0.735
local terms energy: -107.958446
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -24.959
Dist. restrs. and SS energy: -81.000 (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: 101
Temperature: 0.950000
Total energy: -433.798482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.998482 (E_RNA)
where:
Base-Base interactions energy: -250.196
where: short stacking energy: -101.994
Base-Backbone interact. energy: 0.378
local terms energy: -110.180478
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -23.786
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -27.575
Dist. restrs. and SS energy: -73.800 (S_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: 101
Temperature: 1.000000
Total energy: -435.063836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.063836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.063836 (E_RNA)
where:
Base-Base interactions energy: -252.219
where: short stacking energy: -101.745
Base-Backbone interact. energy: -0.954
local terms energy: -109.891074
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -26.655
Dist. restrs. and SS energy: -72.000 (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: 101
Temperature: 1.050000
Total energy: -439.282990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.282990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.482990 (E_RNA)
where:
Base-Base interactions energy: -250.444
where: short stacking energy: -104.598
Base-Backbone interact. energy: -0.135
local terms energy: -114.903768
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -19.003
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -27.740
Dist. restrs. and SS energy: -73.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -420.164067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.164067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.964067 (E_RNA)
where:
Base-Base interactions energy: -245.587
where: short stacking energy: -104.303
Base-Backbone interact. energy: -0.104
local terms energy: -104.273566
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -19.065
flat angles C4'-P-C4' energy: -22.349
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -29.452
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -411.819384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.619384 (E_RNA)
where:
Base-Base interactions energy: -229.034
where: short stacking energy: -99.152
Base-Backbone interact. energy: -0.154
local terms energy: -103.430908
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -13.025
tors. eta vs tors. theta energy: -27.819
Dist. restrs. and SS energy: -79.200 (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: 101
Temperature: 1.200000
Total energy: -387.325561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.325561 (E_RNA)
where:
Base-Base interactions energy: -212.716
where: short stacking energy: -88.004
Base-Backbone interact. energy: -0.474
local terms energy: -102.135445
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: -72.000 (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: 101
Temperature: 1.250000
Total energy: -404.507390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.507390 (E_RNA)
where:
Base-Base interactions energy: -233.930
where: short stacking energy: -92.875
Base-Backbone interact. energy: -0.712
local terms energy: -97.866006
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -21.323
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -21.516
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -379.021214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.821214 (E_RNA)
where:
Base-Base interactions energy: -217.213
where: short stacking energy: -86.637
Base-Backbone interact. energy: -3.269
local terms energy: -88.339919
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -23.028
flat angles P-C4'-P energy: -8.635
tors. eta vs tors. theta energy: -21.208
Dist. restrs. and SS energy: -70.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -388.386014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.386014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.386014 (E_RNA)
where:
Base-Base interactions energy: -223.300
where: short stacking energy: -90.078
Base-Backbone interact. energy: 1.297
local terms energy: -94.382578
where:
bonds (distance) C4'-P energy: -19.778
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -23.407
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -22.569
Dist. restrs. and SS energy: -72.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 3584306
moves confirmed later: 4162271
all moves confirmed: 7746577
percent of confirmed moves: 4.841611
current total energy: -366.915256
recalc. total energy: -366.915256
replica 5 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 3601159
moves confirmed later: 4189203
all moves confirmed: 7790362
percent of confirmed moves: 4.868976
current total energy: -392.660793
recalc. total energy: -392.660793
replica 8 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 3585089
moves confirmed later: 4181563
all moves confirmed: 7766652
percent of confirmed moves: 4.854158
current total energy: -395.274670
recalc. total energy: -395.274670
replica 3 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 3402548
moves confirmed later: 3902177
all moves confirmed: 7304725
percent of confirmed moves: 4.565453
current total energy: -376.371588
recalc. total energy: -376.371588
replica 7 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 3609659
moves confirmed later: 4329069
all moves confirmed: 7938728
percent of confirmed moves: 4.961705
current total energy: -368.718752
recalc. total energy: -368.718752
replica 9 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 3217831
moves confirmed later: 3625693
all moves confirmed: 6843524
percent of confirmed moves: 4.277202
current total energy: -383.861864
recalc. total energy: -383.861864
replica 1 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 3617089
moves confirmed later: 4339062
all moves confirmed: 7956151
percent of confirmed moves: 4.972594
current total energy: -355.126819
recalc. total energy: -355.126819
replica 2 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 3346277
moves confirmed later: 3831279
all moves confirmed: 7177556
percent of confirmed moves: 4.485972
current total energy: -325.034873
recalc. total energy: -325.034873
replica 10 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 3556538
moves confirmed later: 4240441
all moves confirmed: 7796979
percent of confirmed moves: 4.873112
current total energy: -332.482617
recalc. total energy: -332.482617
replica 6 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 3588480
moves confirmed later: 4254816
all moves confirmed: 7843296
percent of confirmed moves: 4.902060
current total energy: -305.861327
recalc. total energy: -305.861327
out arg RESULTS//1/alt_struct-ca8f6740_01
Time of doing 1600000 iterations: 853.361 seconds